Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6652. 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 30-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lh2313\Desktop\diels_alder_ts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) hf/3-21g geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-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=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.01634 1.59601 -0.71262 H -0.02787 2.50356 -1.27768 C 0.01634 1.59601 0.71262 H -0.02787 2.50356 1.27768 C 0.09055 0.30079 -1.31175 H -0.96825 0.2826 -1.46511 H 0.31202 0.55071 -2.32831 C 0.09055 0.30079 1.31175 H 0.31202 0.55071 2.32831 H -0.96825 0.2826 1.46511 C 0.00491 -1.7142 -0.80295 H -0.86054 -2.1768 -1.22943 H 0.87384 -2.25564 -1.11393 C 0.00491 -1.7142 0.80295 H 0.87384 -2.25564 1.11393 H -0.86054 -2.1768 1.22943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4252 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.429 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.429 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.07 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.08 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.07 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.08 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.6059 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) 121.8767 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 123.3332 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 114.7882 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.8767 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 114.7882 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 123.3332 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 91.3819 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 101.3834 calculate D2E/DX2 analytically ! ! A9 A(1,5,11) 140.6558 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 94.1646 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 88.731 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 117.8519 calculate D2E/DX2 analytically ! ! A13 A(3,8,9) 101.3834 calculate D2E/DX2 analytically ! ! A14 A(3,8,10) 91.3819 calculate D2E/DX2 analytically ! ! A15 A(3,8,14) 140.6558 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 94.1646 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 117.8519 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 88.731 calculate D2E/DX2 analytically ! ! A19 A(5,11,12) 110.7704 calculate D2E/DX2 analytically ! ! A20 A(5,11,13) 112.6854 calculate D2E/DX2 analytically ! ! A21 A(5,11,14) 104.1592 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 108.7978 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 113.4898 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 106.896 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 104.1592 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 112.6854 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 110.7704 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 106.896 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 113.4898 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 108.7978 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) -179.5099 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 179.5099 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -82.0578 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 12.4709 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) -171.7417 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 98.4404 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -167.031 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,11) 8.7564 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,9) 167.031 calculate D2E/DX2 analytically ! ! D12 D(1,3,8,10) -98.4404 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,14) -8.7564 calculate D2E/DX2 analytically ! ! D14 D(4,3,8,9) -12.4709 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,10) 82.0578 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,14) 171.7417 calculate D2E/DX2 analytically ! ! D17 D(1,5,11,12) 114.1717 calculate D2E/DX2 analytically ! ! D18 D(1,5,11,13) -123.6833 calculate D2E/DX2 analytically ! ! D19 D(1,5,11,14) -8.1947 calculate D2E/DX2 analytically ! ! D20 D(6,5,11,12) 23.5399 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,13) 145.6849 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,14) -98.8265 calculate D2E/DX2 analytically ! ! D23 D(7,5,11,12) -70.5001 calculate D2E/DX2 analytically ! ! D24 D(7,5,11,13) 51.6449 calculate D2E/DX2 analytically ! ! D25 D(7,5,11,14) 167.1335 calculate D2E/DX2 analytically ! ! D26 D(3,8,14,11) 8.1947 calculate D2E/DX2 analytically ! ! D27 D(3,8,14,15) 123.6833 calculate D2E/DX2 analytically ! ! D28 D(3,8,14,16) -114.1717 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -167.1335 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -51.6449 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 70.5001 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 98.8265 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) -145.6849 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -23.5399 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,8) 0.0 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,15) -119.4937 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,16) 120.5589 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -120.5589 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 119.9473 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) 119.4937 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -119.9473 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016342 1.596006 -0.712619 2 1 0 -0.027867 2.503559 -1.277678 3 6 0 0.016342 1.596006 0.712619 4 1 0 -0.027867 2.503559 1.277678 5 6 0 0.090546 0.300790 -1.311751 6 1 0 -0.968250 0.282602 -1.465112 7 1 0 0.312024 0.550707 -2.328309 8 6 0 0.090546 0.300790 1.311751 9 1 0 0.312024 0.550707 2.328309 10 1 0 -0.968250 0.282602 1.465112 11 6 0 0.004911 -1.714200 -0.802947 12 1 0 -0.860542 -2.176802 -1.229435 13 1 0 0.873841 -2.255636 -1.113926 14 6 0 0.004911 -1.714200 0.802947 15 1 0 0.873841 -2.255636 1.113926 16 1 0 -0.860542 -2.176802 1.229435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.425239 2.187897 0.000000 4 H 2.187897 2.555357 1.070000 0.000000 5 C 1.429003 2.206213 2.404406 3.401670 0.000000 6 H 1.805740 2.419112 2.727080 3.652379 1.070000 7 H 1.946928 2.243431 3.229136 4.114888 1.070000 8 C 2.404406 3.401670 1.429003 2.206213 2.623502 9 H 3.229136 4.114888 1.946928 2.243431 3.655345 10 H 2.727080 3.652379 1.805740 2.419112 2.971927 11 C 3.311458 4.244519 3.640678 4.703145 2.080000 12 H 3.907697 4.754099 4.332964 5.374453 2.655147 13 H 3.966295 4.846631 4.348185 5.402110 2.681044 14 C 3.640678 4.703145 3.311458 4.244519 2.922237 15 H 4.348185 5.402110 3.966295 4.846631 3.610093 16 H 4.332964 5.374453 3.907697 4.754099 3.674324 6 7 8 9 10 6 H 0.000000 7 H 1.567192 0.000000 8 C 2.971927 3.655345 0.000000 9 H 4.012608 4.656617 1.070000 0.000000 10 H 2.930225 4.012608 1.070000 1.567192 0.000000 11 C 2.317914 2.747881 2.922237 3.876711 3.174643 12 H 2.473016 3.165713 3.674324 4.633762 3.649774 13 H 3.155833 3.109006 3.610093 4.476626 4.060467 14 C 3.174643 3.876711 2.080000 2.747881 2.317914 15 H 4.060467 4.476626 2.681044 3.109006 3.155833 16 H 3.649774 4.633762 2.655147 3.165713 2.473016 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.740012 0.000000 14 C 1.605895 2.256897 2.173154 0.000000 15 H 2.173154 2.916443 2.227853 1.070000 0.000000 16 H 2.256897 2.458869 2.916443 1.070000 1.740012 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107602 1.592458 0.712619 2 1 0 -0.115374 2.501055 1.277678 3 6 0 -0.107602 1.592458 -0.712619 4 1 0 -0.115374 2.501055 -1.277678 5 6 0 -0.107602 0.295118 1.311751 6 1 0 0.950501 0.337520 1.465112 7 1 0 -0.343012 0.531958 2.328309 8 6 0 -0.107602 0.295118 -1.311751 9 1 0 -0.343012 0.531958 -2.328309 10 1 0 0.950501 0.337520 -1.465112 11 6 0 0.093144 -1.711675 0.802947 12 1 0 0.983640 -2.124018 1.229435 13 1 0 -0.743395 -2.301924 1.113926 14 6 0 0.093144 -1.711675 -0.802947 15 1 0 -0.743395 -2.301924 -1.113926 16 1 0 0.983640 -2.124018 -1.229435 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1386005 2.9333902 1.9435064 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8724498599 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.41D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.411275967 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0036 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 5.40D-02 5.82D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 4.00D-03 2.04D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 1.88D-04 2.40D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 1.34D-06 2.40D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.45D-08 1.93D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.40D-10 1.82D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 1.01D-12 1.50D-07. 5 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 8.26D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 172 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.22055 -11.22030 -11.16922 -11.16868 -11.16271 Alpha occ. eigenvalues -- -11.16234 -1.09231 -1.00288 -0.99233 -0.84072 Alpha occ. eigenvalues -- -0.83230 -0.68481 -0.65737 -0.62981 -0.55609 Alpha occ. eigenvalues -- -0.53847 -0.53405 -0.51236 -0.49941 -0.48309 Alpha occ. eigenvalues -- -0.41899 -0.35152 -0.27408 Alpha virt. eigenvalues -- 0.12276 0.18336 0.24400 0.26343 0.29006 Alpha virt. eigenvalues -- 0.30553 0.32657 0.33790 0.34274 0.37575 Alpha virt. eigenvalues -- 0.39666 0.40711 0.41658 0.42825 0.47522 Alpha virt. eigenvalues -- 0.58425 0.66594 0.82605 0.87507 0.97956 Alpha virt. eigenvalues -- 0.99435 0.99662 1.00010 1.03978 1.07782 Alpha virt. eigenvalues -- 1.09796 1.10126 1.11379 1.16828 1.17937 Alpha virt. eigenvalues -- 1.22993 1.29039 1.29684 1.33943 1.34057 Alpha virt. eigenvalues -- 1.34866 1.37015 1.38326 1.38360 1.41256 Alpha virt. eigenvalues -- 1.41696 1.51850 1.55499 1.56334 1.68268 Alpha virt. eigenvalues -- 1.78310 2.00242 2.16321 2.21691 2.26813 Alpha virt. eigenvalues -- 2.68207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.515425 0.406632 0.480003 -0.033068 0.258783 -0.136981 2 H 0.406632 0.431455 -0.033068 -0.000128 -0.038773 0.001823 3 C 0.480003 -0.033068 5.515425 0.406632 -0.137436 -0.006574 4 H -0.033068 -0.000128 0.406632 0.431455 0.002172 -0.000043 5 C 0.258783 -0.038773 -0.137436 0.002172 5.425968 0.369842 6 H -0.136981 0.001823 -0.006574 -0.000043 0.369842 0.620605 7 H -0.083994 -0.005965 0.007967 -0.000059 0.379655 -0.053092 8 C -0.137436 0.002172 0.258783 -0.038773 -0.024411 0.003118 9 H 0.007967 -0.000059 -0.083994 -0.005965 0.000271 -0.000171 10 H -0.006574 -0.000043 -0.136981 0.001823 0.003118 0.002835 11 C 0.001766 0.000427 -0.002618 -0.000011 0.275546 -0.032590 12 H 0.000253 -0.000005 0.000014 0.000000 -0.011503 -0.002149 13 H -0.000108 -0.000002 0.000032 0.000000 -0.009948 0.000975 14 C -0.002618 -0.000011 0.001766 0.000427 -0.029815 -0.000689 15 H 0.000032 0.000000 -0.000108 -0.000002 0.001270 0.000024 16 H 0.000014 0.000000 0.000253 -0.000005 0.001127 -0.000065 7 8 9 10 11 12 1 C -0.083994 -0.137436 0.007967 -0.006574 0.001766 0.000253 2 H -0.005965 0.002172 -0.000059 -0.000043 0.000427 -0.000005 3 C 0.007967 0.258783 -0.083994 -0.136981 -0.002618 0.000014 4 H -0.000059 -0.038773 -0.005965 0.001823 -0.000011 0.000000 5 C 0.379655 -0.024411 0.000271 0.003118 0.275546 -0.011503 6 H -0.053092 0.003118 -0.000171 0.002835 -0.032590 -0.002149 7 H 0.554714 0.000271 0.000011 -0.000171 -0.006720 0.000448 8 C 0.000271 5.425968 0.379655 0.369842 -0.029815 0.001127 9 H 0.000011 0.379655 0.554714 -0.053092 0.000534 -0.000005 10 H -0.000171 0.369842 -0.053092 0.620605 -0.000689 -0.000065 11 C -0.006720 -0.029815 0.000534 -0.000689 5.267151 0.367955 12 H 0.000448 0.001127 -0.000005 -0.000065 0.367955 0.503206 13 H -0.000317 0.001270 -0.000016 0.000024 0.371204 -0.036024 14 C 0.000534 0.275546 -0.006720 -0.032590 0.250523 -0.039627 15 H -0.000016 -0.009948 -0.000317 0.000975 -0.046124 0.002535 16 H -0.000005 -0.011503 0.000448 -0.002149 -0.039627 -0.001849 13 14 15 16 1 C -0.000108 -0.002618 0.000032 0.000014 2 H -0.000002 -0.000011 0.000000 0.000000 3 C 0.000032 0.001766 -0.000108 0.000253 4 H 0.000000 0.000427 -0.000002 -0.000005 5 C -0.009948 -0.029815 0.001270 0.001127 6 H 0.000975 -0.000689 0.000024 -0.000065 7 H -0.000317 0.000534 -0.000016 -0.000005 8 C 0.001270 0.275546 -0.009948 -0.011503 9 H -0.000016 -0.006720 -0.000317 0.000448 10 H 0.000024 -0.032590 0.000975 -0.002149 11 C 0.371204 0.250523 -0.046124 -0.039627 12 H -0.036024 -0.039627 0.002535 -0.001849 13 H 0.497930 -0.046124 -0.003202 0.002535 14 C -0.046124 5.267151 0.371204 0.367955 15 H -0.003202 0.371204 0.497930 -0.036024 16 H 0.002535 0.367955 -0.036024 0.503206 Mulliken charges: 1 1 C -0.270096 2 H 0.235545 3 C -0.270096 4 H 0.235545 5 C -0.465866 6 H 0.233132 7 H 0.206739 8 C -0.465866 9 H 0.206739 10 H 0.233132 11 C -0.376913 12 H 0.215688 13 H 0.221771 14 C -0.376913 15 H 0.221771 16 H 0.215688 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034551 3 C -0.034551 5 C -0.025995 8 C -0.025995 11 C 0.060546 14 C 0.060546 APT charges: 1 1 C -0.552720 2 H 0.669931 3 C -0.552720 4 H 0.669931 5 C -1.119023 6 H 0.405558 7 H 0.486479 8 C -1.119023 9 H 0.486479 10 H 0.405558 11 C -0.977870 12 H 0.550417 13 H 0.537227 14 C -0.977870 15 H 0.537227 16 H 0.550417 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.117211 3 C 0.117211 5 C -0.226986 8 C -0.226986 11 C 0.109775 14 C 0.109775 Electronic spatial extent (au): = 667.2384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2035 Y= -1.2703 Z= 0.0000 Tot= 1.7499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6098 YY= -32.5083 ZZ= -38.3334 XY= -0.1034 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1259 YY= 4.9755 ZZ= -0.8496 XY= -0.1034 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2849 YYY= -6.5737 ZZZ= 0.0000 XYY= 0.8789 XXY= -6.0113 XXZ= 0.0000 XZZ= 1.8412 YZZ= 4.5052 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.4618 YYYY= -481.5041 ZZZZ= -327.9787 XXXY= 14.6271 XXXZ= 0.0000 YYYX= 14.3637 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -100.1012 XXZZ= -67.5129 YYZZ= -127.3462 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.3633 N-N= 2.198724498599D+02 E-N=-9.771373664103D+02 KE= 2.305787131601D+02 Symmetry A' KE= 1.182066451662D+02 Symmetry A" KE= 1.123720679939D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 37.726 -5.205 71.770 0.000 0.000 63.570 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.040896741 0.034551699 0.181771577 2 1 0.001036716 -0.003889906 -0.007166945 3 6 0.040896741 0.034551699 -0.181771577 4 1 0.001036716 -0.003889906 0.007166945 5 6 -0.072541873 -0.066645938 -0.079449273 6 1 -0.027335342 -0.028911635 -0.007518474 7 1 0.030501404 -0.029198935 -0.019174115 8 6 -0.072541873 -0.066645938 0.079449273 9 1 0.030501404 -0.029198935 0.019174115 10 1 -0.027335342 -0.028911635 0.007518474 11 6 0.028858741 0.069120610 0.043958695 12 1 -0.010492033 0.015951978 -0.007532101 13 1 0.009075646 0.009022127 -0.010704251 14 6 0.028858741 0.069120610 -0.043958695 15 1 0.009075646 0.009022127 0.010704251 16 1 -0.010492033 0.015951978 0.007532101 ------------------------------------------------------------------- Cartesian Forces: Max 0.181771577 RMS 0.051649340 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.090025332 RMS 0.026612682 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 --- -0.01761 -0.00091 0.00099 0.00399 0.00575 Eigenvalues --- 0.01295 0.01809 0.01963 0.02313 0.02862 Eigenvalues --- 0.03394 0.04776 0.05085 0.05162 0.05521 Eigenvalues --- 0.06670 0.06877 0.08395 0.08623 0.11744 Eigenvalues --- 0.11830 0.12505 0.12875 0.14809 0.14933 Eigenvalues --- 0.16846 0.18461 0.22652 0.22986 0.37554 Eigenvalues --- 0.38693 0.39504 0.39711 0.40014 0.40307 Eigenvalues --- 0.40446 0.40604 0.40725 0.40860 0.41101 Eigenvalues --- 0.45624 0.49143 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D15 D8 1 -0.57726 -0.57726 0.18563 -0.18563 0.15049 D12 A11 A18 D6 D14 1 -0.15049 0.12730 0.12730 0.12674 -0.12674 RFO step: Lambda0=1.000309502D-01 Lambda=-1.51789273D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.351 Iteration 1 RMS(Cart)= 0.04385353 RMS(Int)= 0.00247641 Iteration 2 RMS(Cart)= 0.00173899 RMS(Int)= 0.00077976 Iteration 3 RMS(Cart)= 0.00000454 RMS(Int)= 0.00077975 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077975 ClnCor: largest displacement from symmetrization is 2.06D-01 for atom 16. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00044 0.00000 0.00196 0.00196 2.02397 R2 2.69331 -0.07769 0.00000 -0.04986 -0.04965 2.64366 R3 2.70042 0.06624 0.00000 0.01997 0.02014 2.72056 R4 2.02201 0.00044 0.00000 0.00199 0.00199 2.02400 R5 2.70042 0.06624 0.00000 0.01798 0.01800 2.71842 R6 2.02201 0.02862 0.00000 0.01001 0.01001 2.03202 R7 2.02201 0.01771 0.00000 0.00668 0.00668 2.02869 R8 3.93063 -0.09003 0.00000 0.11152 0.11154 4.04217 R9 2.02201 0.01771 0.00000 0.00640 0.00640 2.02840 R10 2.02201 0.02862 0.00000 0.00789 0.00789 2.02990 R11 3.93063 -0.09003 0.00000 0.16115 0.16103 4.09166 R12 2.02201 0.00459 0.00000 0.00165 0.00165 2.02366 R13 2.02201 0.00592 0.00000 0.00236 0.00236 2.02436 R14 3.03470 -0.01649 0.00000 -0.06602 -0.06623 2.96848 R15 2.02201 0.00592 0.00000 0.00178 0.00178 2.02379 R16 2.02201 0.00459 0.00000 0.00199 0.00199 2.02400 A1 2.12715 -0.00923 0.00000 -0.01388 -0.01389 2.11325 A2 2.15257 -0.02581 0.00000 -0.02280 -0.02286 2.12971 A3 2.00343 0.03508 0.00000 0.03661 0.03664 2.04007 A4 2.12715 -0.00923 0.00000 -0.01576 -0.01577 2.11138 A5 2.00343 0.03508 0.00000 0.03321 0.03308 2.03651 A6 2.15257 -0.02581 0.00000 -0.01758 -0.01755 2.13502 A7 1.59491 0.02772 0.00000 0.04764 0.04616 1.64108 A8 1.76947 0.06477 0.00000 0.05613 0.05601 1.82549 A9 2.45491 -0.06170 0.00000 -0.04565 -0.04556 2.40935 A10 1.64348 0.00859 0.00000 0.03314 0.03178 1.67526 A11 1.54865 -0.01769 0.00000 -0.06079 -0.06021 1.48843 A12 2.05690 -0.00431 0.00000 -0.01093 -0.01098 2.04592 A13 1.76947 0.06477 0.00000 0.05780 0.05795 1.82742 A14 1.59491 0.02772 0.00000 0.05817 0.05613 1.65105 A15 2.45491 -0.06170 0.00000 -0.05192 -0.05250 2.40241 A16 1.64348 0.00859 0.00000 0.03934 0.03785 1.68134 A17 2.05690 -0.00431 0.00000 -0.00666 -0.00633 2.05057 A18 1.54865 -0.01769 0.00000 -0.07033 -0.07006 1.47858 A19 1.93331 -0.01924 0.00000 -0.05007 -0.04957 1.88374 A20 1.96673 -0.01375 0.00000 -0.02904 -0.02989 1.93684 A21 1.81792 0.02760 0.00000 0.02366 0.02280 1.84072 A22 1.89888 0.01002 0.00000 0.02309 0.02149 1.92037 A23 1.98077 -0.00276 0.00000 0.00675 0.00752 1.98829 A24 1.86569 -0.00150 0.00000 0.02698 0.02718 1.89287 A25 1.81792 0.02760 0.00000 0.01216 0.01105 1.82897 A26 1.96673 -0.01375 0.00000 -0.02025 -0.01982 1.94691 A27 1.93331 -0.01924 0.00000 -0.05304 -0.05334 1.87997 A28 1.86569 -0.00150 0.00000 0.02924 0.02902 1.89471 A29 1.98077 -0.00276 0.00000 0.00852 0.00916 1.98993 A30 1.89888 0.01002 0.00000 0.02481 0.02338 1.92226 D1 0.00000 0.00000 0.00000 -0.00043 -0.00103 -0.00103 D2 -3.13304 -0.00476 0.00000 0.01636 0.01485 -3.11819 D3 3.13304 0.00476 0.00000 -0.01024 -0.01076 3.12228 D4 0.00000 0.00000 0.00000 0.00655 0.00511 0.00511 D5 -1.43218 -0.00604 0.00000 -0.08037 -0.08200 -1.51418 D6 0.21766 0.01098 0.00000 -0.03457 -0.03436 0.18330 D7 -2.99746 -0.01087 0.00000 -0.04178 -0.04245 -3.03991 D8 1.71811 -0.01098 0.00000 -0.07045 -0.07222 1.64589 D9 -2.91524 0.00604 0.00000 -0.02465 -0.02457 -2.93982 D10 0.15283 -0.01581 0.00000 -0.03187 -0.03267 0.12016 D11 2.91524 -0.00604 0.00000 0.05114 0.05086 2.96610 D12 -1.71811 0.01098 0.00000 0.10548 0.10776 -1.61035 D13 -0.15283 0.01581 0.00000 0.06459 0.06435 -0.08847 D14 -0.21766 -0.01098 0.00000 0.06819 0.06695 -0.15071 D15 1.43218 0.00604 0.00000 0.12253 0.12385 1.55603 D16 2.99746 0.01087 0.00000 0.08164 0.08045 3.07790 D17 1.99267 0.01924 0.00000 -0.01280 -0.01268 1.97999 D18 -2.15868 0.00837 0.00000 -0.04017 -0.03904 -2.19772 D19 -0.14302 0.01611 0.00000 -0.00830 -0.00840 -0.15142 D20 0.41085 -0.00344 0.00000 -0.01419 -0.01522 0.39562 D21 2.54268 -0.01431 0.00000 -0.04156 -0.04159 2.50109 D22 -1.72485 -0.00657 0.00000 -0.00970 -0.01094 -1.73579 D23 -1.23046 -0.00375 0.00000 -0.01941 -0.01998 -1.25044 D24 0.90137 -0.01462 0.00000 -0.04678 -0.04635 0.85503 D25 2.91703 -0.00688 0.00000 -0.01491 -0.01570 2.90133 D26 0.14302 -0.01611 0.00000 -0.10182 -0.10115 0.04188 D27 2.15868 -0.00837 0.00000 -0.06978 -0.07002 2.08866 D28 -1.99267 -0.01924 0.00000 -0.09084 -0.09039 -2.08307 D29 -2.91703 0.00688 0.00000 -0.08814 -0.08778 -3.00481 D30 -0.90137 0.01462 0.00000 -0.05610 -0.05666 -0.95803 D31 1.23046 0.00375 0.00000 -0.07716 -0.07703 1.15343 D32 1.72485 0.00657 0.00000 -0.09540 -0.09411 1.63074 D33 -2.54268 0.01431 0.00000 -0.06335 -0.06299 -2.60567 D34 -0.41085 0.00344 0.00000 -0.08441 -0.08336 -0.49421 D35 0.00000 0.00000 0.00000 0.04634 0.04739 0.04739 D36 -2.08556 0.00283 0.00000 0.05000 0.05076 -2.03480 D37 2.10415 -0.00697 0.00000 -0.00580 -0.00552 2.09863 D38 -2.10415 0.00697 0.00000 0.08830 0.08899 -2.01516 D39 2.09348 0.00980 0.00000 0.09195 0.09235 2.18583 D40 0.00000 0.00000 0.00000 0.03616 0.03608 0.03608 D41 2.08556 -0.00283 0.00000 0.03724 0.03765 2.12321 D42 0.00000 0.00000 0.00000 0.04090 0.04102 0.04102 D43 -2.09348 -0.00980 0.00000 -0.01489 -0.01526 -2.10874 Item Value Threshold Converged? Maximum Force 0.090025 0.000450 NO RMS Force 0.026613 0.000300 NO Maximum Displacement 0.154158 0.001800 NO RMS Displacement 0.043744 0.001200 NO Predicted change in Energy=-1.487033D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035352 1.610487 -0.696583 2 1 0 0.022522 2.524627 -1.254533 3 6 0 0.020439 1.617918 0.702281 4 1 0 -0.003240 2.538989 1.248378 5 6 0 0.091976 0.323984 -1.340266 6 1 0 -0.974457 0.251039 -1.457176 7 1 0 0.302521 0.545482 -2.369387 8 6 0 0.069849 0.337280 1.355649 9 1 0 0.230447 0.566165 2.391976 10 1 0 -0.997222 0.232894 1.421333 11 6 0 -0.005392 -1.739006 -0.783473 12 1 0 -0.904175 -2.149774 -1.196057 13 1 0 0.845739 -2.275873 -1.150787 14 6 0 0.038472 -1.751611 0.786714 15 1 0 0.929198 -2.257720 1.098771 16 1 0 -0.820022 -2.200832 1.243161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071039 0.000000 3 C 1.398963 2.156674 0.000000 4 H 2.155570 2.503084 1.071053 0.000000 5 C 1.439660 2.203407 2.418962 3.408282 0.000000 6 H 1.856425 2.490831 2.742523 3.673963 1.075299 7 H 2.000971 2.288737 3.265705 4.141954 1.073536 8 C 2.415347 3.405844 1.438528 2.205532 2.696038 9 H 3.266171 4.144374 2.001340 2.292261 3.742653 10 H 2.729385 3.667721 1.863052 2.517139 2.970030 11 C 3.350867 4.289667 3.671113 4.735996 2.139025 12 H 3.907908 4.765734 4.319040 5.363902 2.670692 13 H 3.995851 4.871679 4.390512 5.446069 2.713544 14 C 3.674763 4.738476 3.370635 4.315567 2.972373 15 H 4.357210 5.406565 4.000452 4.888787 3.648977 16 H 4.361241 5.410944 3.947376 4.809684 3.725659 6 7 8 9 10 6 H 0.000000 7 H 1.596715 0.000000 8 C 3.001665 3.738097 0.000000 9 H 4.045624 4.761953 1.073385 0.000000 10 H 2.878656 4.019527 1.074174 1.600122 0.000000 11 C 2.313707 2.798003 2.982023 3.931018 3.119821 12 H 2.415994 3.177613 3.693963 4.640870 3.540691 13 H 3.129261 3.120916 3.703080 4.583333 4.038096 14 C 3.173590 3.912458 2.165211 2.825917 2.326728 15 H 4.055938 4.503197 2.745632 3.183545 3.165170 16 H 3.650663 4.674703 2.691939 3.174828 2.446664 11 12 13 14 15 11 C 0.000000 12 H 1.070872 0.000000 13 H 1.071247 1.755035 0.000000 14 C 1.570849 2.231254 2.163433 0.000000 15 H 2.164570 2.939242 2.251179 1.070943 0.000000 16 H 2.232521 2.441203 2.917427 1.071053 1.756091 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [X(C6H10)] New FWG=C01 [X(C6H10)] 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 -1.604673 0.704248 0.029216 2 1 0 -2.517072 1.264987 0.014237 3 6 0 -1.616408 -0.694615 0.017206 4 1 0 -2.539135 -1.237916 -0.006331 5 6 0 -0.316251 1.344074 0.085890 6 1 0 -0.241799 1.458536 -0.980705 7 1 0 -0.534796 2.374310 0.294053 8 6 0 -0.337848 -1.351827 0.069358 9 1 0 -0.570103 -2.387106 0.231866 10 1 0 -0.232519 -1.420057 -0.997460 11 6 0 1.745113 0.780716 -0.008091 12 1 0 2.158119 1.190157 -0.907286 13 1 0 2.282199 1.148146 0.842853 14 6 0 1.752823 -0.789407 0.039054 15 1 0 2.257009 -1.101166 0.930974 16 1 0 2.201554 -1.249027 -0.818002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0633411 2.8534456 1.8984976 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2843405903 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\diels_alder_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.514890 0.514161 -0.486262 -0.483814 Ang= 118.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723145. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.426332734 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0039 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 0.037333574 0.020494228 0.141396931 2 1 0.002055357 -0.003200502 -0.006328646 3 6 0.041027088 0.020031826 -0.139643483 4 1 0.001987855 -0.003126503 0.006397554 5 6 -0.075896495 -0.057436683 -0.062672864 6 1 -0.019240050 -0.022762374 -0.005220179 7 1 0.027553077 -0.023564665 -0.012531035 8 6 -0.075326124 -0.057761684 0.059188441 9 1 0.027250191 -0.022960065 0.013836482 10 1 -0.018757298 -0.023371222 0.004221922 11 6 0.029310909 0.063983519 0.034245466 12 1 -0.007709811 0.014510492 -0.006390112 13 1 0.006529794 0.008121512 -0.009605935 14 6 0.024886681 0.064534169 -0.033238610 15 1 0.006808457 0.008418735 0.009298497 16 1 -0.007813204 0.014089217 0.007045571 ------------------------------------------------------------------- Cartesian Forces: Max 0.141396931 RMS 0.042525727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083869835 RMS 0.022171338 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 --- -0.02191 -0.00067 0.00203 0.00400 0.00575 Eigenvalues --- 0.01294 0.01809 0.01963 0.02311 0.02862 Eigenvalues --- 0.03403 0.04775 0.05082 0.05154 0.05521 Eigenvalues --- 0.06668 0.06872 0.08393 0.08621 0.11739 Eigenvalues --- 0.11813 0.12486 0.12864 0.14797 0.14856 Eigenvalues --- 0.16803 0.18427 0.22654 0.22972 0.37580 Eigenvalues --- 0.38691 0.39537 0.39708 0.40014 0.40319 Eigenvalues --- 0.40447 0.40604 0.40742 0.40860 0.41100 Eigenvalues --- 0.45578 0.49063 Eigenvectors required to have negative eigenvalues: R11 R8 D15 D5 D12 1 -0.59431 -0.56683 -0.19109 0.18179 -0.15348 D8 A18 A11 D14 D6 1 0.14667 0.13464 0.12921 -0.12265 0.11793 RFO step: Lambda0=8.894252261D-02 Lambda=-1.23638467D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.04957286 RMS(Int)= 0.00312193 Iteration 2 RMS(Cart)= 0.00238221 RMS(Int)= 0.00091815 Iteration 3 RMS(Cart)= 0.00000741 RMS(Int)= 0.00091813 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02397 0.00054 0.00000 0.00213 0.00213 2.02610 R2 2.64366 -0.05873 0.00000 -0.04015 -0.03997 2.60369 R3 2.72056 0.04769 0.00000 0.01057 0.01050 2.73106 R4 2.02400 0.00053 0.00000 0.00210 0.00210 2.02609 R5 2.71842 0.04776 0.00000 0.01161 0.01185 2.73028 R6 2.03202 0.02119 0.00000 0.00518 0.00518 2.03720 R7 2.02869 0.01255 0.00000 0.00451 0.00451 2.03320 R8 4.04217 -0.08387 0.00000 0.14576 0.14554 4.18771 R9 2.02840 0.01254 0.00000 0.00472 0.00472 2.03312 R10 2.02990 0.02116 0.00000 0.00687 0.00687 2.03677 R11 4.09166 -0.08345 0.00000 0.10769 0.10781 4.19947 R12 2.02366 0.00337 0.00000 0.00147 0.00147 2.02513 R13 2.02436 0.00441 0.00000 0.00140 0.00140 2.02576 R14 2.96848 -0.01421 0.00000 -0.07726 -0.07744 2.89103 R15 2.02379 0.00439 0.00000 0.00182 0.00182 2.02561 R16 2.02400 0.00336 0.00000 0.00120 0.00120 2.02520 A1 2.11325 -0.00691 0.00000 -0.01775 -0.01744 2.09582 A2 2.12971 -0.02148 0.00000 -0.01657 -0.01622 2.11348 A3 2.04007 0.02846 0.00000 0.03399 0.03321 2.07328 A4 2.11138 -0.00698 0.00000 -0.01601 -0.01577 2.09561 A5 2.03651 0.02866 0.00000 0.03653 0.03608 2.07259 A6 2.13502 -0.02156 0.00000 -0.02084 -0.02070 2.11432 A7 1.64108 0.02058 0.00000 0.05958 0.05731 1.69839 A8 1.82549 0.05153 0.00000 0.05757 0.05771 1.88320 A9 2.40935 -0.05063 0.00000 -0.05118 -0.05214 2.35721 A10 1.67526 0.00595 0.00000 0.04285 0.04103 1.71629 A11 1.48843 -0.01083 0.00000 -0.07002 -0.06941 1.41903 A12 2.04592 -0.00236 0.00000 -0.00809 -0.00762 2.03830 A13 1.82742 0.05161 0.00000 0.05649 0.05636 1.88378 A14 1.65105 0.01974 0.00000 0.05099 0.04921 1.70025 A15 2.40241 -0.05081 0.00000 -0.04661 -0.04686 2.35555 A16 1.68134 0.00575 0.00000 0.03769 0.03599 1.71732 A17 2.05057 -0.00230 0.00000 -0.01131 -0.01122 2.03935 A18 1.47858 -0.01074 0.00000 -0.06285 -0.06193 1.41665 A19 1.88374 -0.01581 0.00000 -0.06213 -0.06230 1.82144 A20 1.93684 -0.01358 0.00000 -0.02574 -0.02535 1.91149 A21 1.84072 0.02316 0.00000 0.01620 0.01473 1.85545 A22 1.92037 0.00748 0.00000 0.02413 0.02201 1.94238 A23 1.98829 -0.00159 0.00000 0.01062 0.01139 1.99968 A24 1.89287 0.00005 0.00000 0.03430 0.03404 1.92691 A25 1.82897 0.02289 0.00000 0.02387 0.02293 1.85190 A26 1.94691 -0.01137 0.00000 -0.03184 -0.03268 1.91423 A27 1.87997 -0.01771 0.00000 -0.05922 -0.05874 1.82123 A28 1.89471 -0.00093 0.00000 0.03274 0.03278 1.92749 A29 1.98993 -0.00061 0.00000 0.00928 0.01005 1.99998 A30 1.92226 0.00757 0.00000 0.02241 0.02020 1.94246 D1 -0.00103 -0.00006 0.00000 0.00054 0.00107 0.00004 D2 -3.11819 -0.00472 0.00000 0.01490 0.01516 -3.10303 D3 3.12228 0.00393 0.00000 -0.01906 -0.01755 3.10473 D4 0.00511 -0.00073 0.00000 -0.00470 -0.00346 0.00165 D5 -1.51418 -0.00640 0.00000 -0.15531 -0.15692 -1.67110 D6 0.18330 0.01072 0.00000 -0.08865 -0.08730 0.09600 D7 -3.03991 -0.01201 0.00000 -0.11569 -0.11465 3.12863 D8 1.64589 -0.01060 0.00000 -0.13551 -0.13810 1.50779 D9 -2.93982 0.00652 0.00000 -0.06884 -0.06848 -3.00830 D10 0.12016 -0.01621 0.00000 -0.09588 -0.09582 0.02434 D11 2.96610 -0.00586 0.00000 0.04690 0.04674 3.01284 D12 -1.61035 0.01161 0.00000 0.10679 0.10898 -1.50137 D13 -0.08847 0.01590 0.00000 0.06803 0.06898 -0.01950 D14 -0.15071 -0.01083 0.00000 0.06138 0.06090 -0.08980 D15 1.55603 0.00664 0.00000 0.12127 0.12314 1.67917 D16 3.07790 0.01094 0.00000 0.08251 0.08314 -3.12214 D17 1.97999 0.01887 0.00000 0.10976 0.10906 2.08906 D18 -2.19772 0.00980 0.00000 0.08431 0.08467 -2.11305 D19 -0.15142 0.01624 0.00000 0.12117 0.12027 -0.03115 D20 0.39562 -0.00332 0.00000 0.09491 0.09365 0.48928 D21 2.50109 -0.01238 0.00000 0.06946 0.06926 2.57036 D22 -1.73579 -0.00594 0.00000 0.10632 0.10486 -1.63093 D23 -1.25044 -0.00459 0.00000 0.08202 0.08172 -1.16872 D24 0.85503 -0.01365 0.00000 0.05657 0.05733 0.91236 D25 2.90133 -0.00722 0.00000 0.09343 0.09293 2.99426 D26 0.04188 -0.01500 0.00000 -0.03333 -0.03300 0.00888 D27 2.08866 -0.00851 0.00000 0.00342 0.00224 2.09090 D28 -2.08307 -0.01763 0.00000 -0.02693 -0.02681 -2.10987 D29 -3.00481 0.00734 0.00000 -0.01224 -0.01137 -3.01617 D30 -0.95803 0.01384 0.00000 0.02451 0.02388 -0.93415 D31 1.15343 0.00471 0.00000 -0.00584 -0.00517 1.14826 D32 1.63074 0.00626 0.00000 -0.02302 -0.02159 1.60915 D33 -2.60567 0.01276 0.00000 0.01373 0.01365 -2.59202 D34 -0.49421 0.00363 0.00000 -0.01662 -0.01540 -0.50961 D35 0.04739 0.00213 0.00000 -0.03625 -0.03722 0.01017 D36 -2.03480 0.00361 0.00000 -0.02801 -0.02833 -2.06313 D37 2.09863 -0.00507 0.00000 -0.08808 -0.08882 2.00981 D38 -2.01516 0.00730 0.00000 0.02346 0.02333 -1.99184 D39 2.18583 0.00877 0.00000 0.03169 0.03222 2.21805 D40 0.03608 0.00009 0.00000 -0.02837 -0.02827 0.00781 D41 2.12321 -0.00131 0.00000 -0.04046 -0.04125 2.08196 D42 0.04102 0.00017 0.00000 -0.03223 -0.03236 0.00866 D43 -2.10874 -0.00852 0.00000 -0.09229 -0.09285 -2.20158 Item Value Threshold Converged? Maximum Force 0.083870 0.000450 NO RMS Force 0.022171 0.000300 NO Maximum Displacement 0.203037 0.001800 NO RMS Displacement 0.049658 0.001200 NO Predicted change in Energy=-1.377791D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048522 1.624679 -0.688344 2 1 0 0.079093 2.551365 -1.226733 3 6 0 0.044867 1.626261 0.689462 4 1 0 0.072551 2.554290 1.225680 5 6 0 0.057321 0.357328 -1.382891 6 1 0 -1.008960 0.198815 -1.392599 7 1 0 0.195079 0.555774 -2.431341 8 6 0 0.052070 0.360408 1.385891 9 1 0 0.179298 0.560409 2.435334 10 1 0 -1.012995 0.195145 1.385181 11 6 0 0.029279 -1.770489 -0.764464 12 1 0 -0.864690 -2.163746 -1.205604 13 1 0 0.901020 -2.265420 -1.144293 14 6 0 0.038305 -1.773421 0.765376 15 1 0 0.918457 -2.262057 1.133542 16 1 0 -0.847207 -2.175291 1.215802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072168 0.000000 3 C 1.377812 2.128096 0.000000 4 H 2.127967 2.452424 1.072163 0.000000 5 C 1.445216 2.199695 2.430019 3.410500 0.000000 6 H 1.909799 2.597281 2.735532 3.684198 1.078042 7 H 2.049896 2.333863 3.302714 4.169278 1.075921 8 C 2.429166 3.409814 1.444801 2.199820 2.768789 9 H 3.302596 4.169494 2.049922 2.334570 3.825567 10 H 2.733111 3.683277 1.910809 2.601810 2.972222 11 C 3.396076 4.346792 3.694869 4.760910 2.216043 12 H 3.931117 4.808685 4.333904 5.389752 2.690232 13 H 4.008430 4.887104 4.386438 5.434403 2.765423 14 C 3.696011 4.761716 3.400537 4.352257 3.025807 15 H 4.379814 5.426275 4.009911 4.890935 3.732984 16 H 4.343717 5.400489 3.940130 4.818193 3.739724 6 7 8 9 10 6 H 0.000000 7 H 1.629759 0.000000 8 C 2.978574 3.824903 0.000000 9 H 4.024398 4.866703 1.075880 0.000000 10 H 2.777785 4.019370 1.077811 1.630277 0.000000 11 C 2.313148 2.866613 3.027420 3.961603 3.093708 12 H 2.374336 3.165648 3.731977 4.665551 3.506926 13 H 3.127640 3.180248 3.743998 4.617350 4.014483 14 C 3.105372 3.958374 2.222263 2.873222 2.316170 15 H 4.018981 4.601286 2.773378 3.194892 3.135550 16 H 3.530764 4.674048 2.695811 3.166232 2.382255 11 12 13 14 15 11 C 0.000000 12 H 1.071651 0.000000 13 H 1.071988 1.769697 0.000000 14 C 1.529870 2.202843 2.152481 0.000000 15 H 2.152836 2.942938 2.277904 1.071904 0.000000 16 H 2.203076 2.421497 2.938446 1.071687 1.769708 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 -1.617892 0.689866 0.039388 2 1 0 -2.544328 1.228817 0.067541 3 6 0 -1.620273 -0.687941 0.036671 4 1 0 -2.548675 -1.223598 0.062669 5 6 0 -0.350157 1.383678 0.050515 6 1 0 -0.189279 1.392563 -1.015418 7 1 0 -0.548292 2.432338 0.187118 8 6 0 -0.354847 -1.385105 0.047151 9 1 0 -0.555744 -2.434343 0.174653 10 1 0 -0.187228 -1.385221 -1.017546 11 6 0 1.777355 0.763989 0.027604 12 1 0 2.172846 1.204287 -0.865795 13 1 0 2.270579 1.144125 0.900177 14 6 0 1.779371 -0.765846 0.037682 15 1 0 2.265843 -1.133694 0.919164 16 1 0 2.182934 -1.217113 -0.846631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9914387 2.7949590 1.8629827 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1760904792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\diels_alder_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000486 0.001053 -0.001302 Ang= -0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723100. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.440738739 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0039 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 0.036236799 0.007850874 0.095806382 2 1 0.003689934 -0.002518479 -0.005264155 3 6 0.036888591 0.007853289 -0.095494367 4 1 0.003684639 -0.002487864 0.005270230 5 6 -0.076221645 -0.045532167 -0.040982215 6 1 -0.011877948 -0.018149162 -0.002062392 7 1 0.024346578 -0.017435216 -0.008658901 8 6 -0.076117033 -0.045648602 0.040369938 9 1 0.024335867 -0.017311805 0.008902231 10 1 -0.011785160 -0.018281345 0.001938993 11 6 0.024491434 0.055294470 0.024573158 12 1 -0.005344849 0.012606929 -0.005920665 13 1 0.004675440 0.007870027 -0.008063945 14 6 0.023652717 0.055356276 -0.024458120 15 1 0.004745820 0.007918293 0.008000014 16 1 -0.005401184 0.012614482 0.006043815 ------------------------------------------------------------------- Cartesian Forces: Max 0.095806382 RMS 0.033035100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073524459 RMS 0.017733896 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 --- -0.03332 -0.00041 0.00398 0.00472 0.00576 Eigenvalues --- 0.01331 0.01808 0.01962 0.02304 0.02861 Eigenvalues --- 0.03429 0.04771 0.05072 0.05121 0.05498 Eigenvalues --- 0.06661 0.06856 0.08388 0.08615 0.11721 Eigenvalues --- 0.11750 0.12432 0.12830 0.14634 0.14756 Eigenvalues --- 0.16651 0.18360 0.22644 0.22914 0.37594 Eigenvalues --- 0.38684 0.39560 0.39697 0.40014 0.40334 Eigenvalues --- 0.40449 0.40602 0.40762 0.40860 0.41098 Eigenvalues --- 0.45400 0.48997 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D15 D8 1 -0.58087 -0.56881 0.19861 -0.19213 0.16011 D12 A11 A18 D6 D14 1 -0.15354 0.14067 0.13921 0.11553 -0.11110 RFO step: Lambda0=6.627569197D-02 Lambda=-1.01288649D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.05058449 RMS(Int)= 0.00325647 Iteration 2 RMS(Cart)= 0.00261353 RMS(Int)= 0.00119888 Iteration 3 RMS(Cart)= 0.00001131 RMS(Int)= 0.00119886 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02610 0.00057 0.00000 0.00211 0.00211 2.02821 R2 2.60369 -0.03728 0.00000 -0.01168 -0.01143 2.59225 R3 2.73106 0.03001 0.00000 -0.00207 -0.00165 2.72942 R4 2.02609 0.00058 0.00000 0.00221 0.00221 2.02830 R5 2.73028 0.03004 0.00000 -0.00633 -0.00650 2.72378 R6 2.03720 0.01444 0.00000 0.00284 0.00284 2.04004 R7 2.03320 0.00834 0.00000 0.00308 0.00308 2.03628 R8 4.18771 -0.07352 0.00000 0.07129 0.07155 4.25927 R9 2.03312 0.00834 0.00000 0.00254 0.00254 2.03566 R10 2.03677 0.01445 0.00000 -0.00056 -0.00056 2.03620 R11 4.19947 -0.07346 0.00000 0.16332 0.16291 4.36238 R12 2.02513 0.00227 0.00000 0.00038 0.00038 2.02551 R13 2.02576 0.00303 0.00000 0.00118 0.00118 2.02694 R14 2.89103 -0.01215 0.00000 -0.08279 -0.08302 2.80802 R15 2.02561 0.00303 0.00000 0.00025 0.00025 2.02586 R16 2.02520 0.00227 0.00000 0.00066 0.00066 2.02586 A1 2.09582 -0.00470 0.00000 -0.01755 -0.01721 2.07861 A2 2.11348 -0.01682 0.00000 -0.01888 -0.01872 2.09476 A3 2.07328 0.02165 0.00000 0.03585 0.03523 2.10852 A4 2.09561 -0.00471 0.00000 -0.01984 -0.01936 2.07625 A5 2.07259 0.02164 0.00000 0.02964 0.02843 2.10102 A6 2.11432 -0.01679 0.00000 -0.01053 -0.00994 2.10438 A7 1.69839 0.01461 0.00000 0.05392 0.05243 1.75082 A8 1.88320 0.03872 0.00000 0.05057 0.05006 1.93326 A9 2.35721 -0.03982 0.00000 -0.04217 -0.04269 2.31452 A10 1.71629 0.00410 0.00000 0.03851 0.03660 1.75289 A11 1.41903 -0.00547 0.00000 -0.05198 -0.05031 1.36871 A12 2.03830 -0.00085 0.00000 -0.01246 -0.01260 2.02571 A13 1.88378 0.03874 0.00000 0.05650 0.05595 1.93973 A14 1.70025 0.01449 0.00000 0.06839 0.06560 1.76585 A15 2.35555 -0.03987 0.00000 -0.06048 -0.06169 2.29387 A16 1.71732 0.00409 0.00000 0.04859 0.04628 1.76360 A17 2.03935 -0.00081 0.00000 -0.00095 -0.00071 2.03863 A18 1.41665 -0.00549 0.00000 -0.06735 -0.06589 1.35076 A19 1.82144 -0.01401 0.00000 -0.05849 -0.05773 1.76372 A20 1.91149 -0.01143 0.00000 -0.04469 -0.04550 1.86599 A21 1.85545 0.01843 0.00000 0.02921 0.02785 1.88330 A22 1.94238 0.00518 0.00000 0.01806 0.01509 1.95747 A23 1.99968 0.00023 0.00000 0.01220 0.01316 2.01284 A24 1.92691 0.00064 0.00000 0.03490 0.03510 1.96201 A25 1.85190 0.01842 0.00000 0.00970 0.00766 1.85956 A26 1.91423 -0.01108 0.00000 -0.03094 -0.02988 1.88436 A27 1.82123 -0.01436 0.00000 -0.06484 -0.06490 1.75633 A28 1.92749 0.00044 0.00000 0.03881 0.03832 1.96582 A29 1.99998 0.00039 0.00000 0.01525 0.01580 2.01579 A30 1.94246 0.00524 0.00000 0.02219 0.01935 1.96181 D1 0.00004 0.00000 0.00000 -0.00201 -0.00287 -0.00283 D2 -3.10303 -0.00358 0.00000 0.01974 0.01765 -3.08538 D3 3.10473 0.00348 0.00000 -0.02012 -0.02079 3.08393 D4 0.00165 -0.00010 0.00000 0.00163 -0.00027 0.00138 D5 -1.67110 -0.00716 0.00000 -0.10943 -0.11161 -1.78271 D6 0.09600 0.00996 0.00000 -0.03928 -0.03881 0.05719 D7 3.12863 -0.01231 0.00000 -0.08772 -0.08895 3.03968 D8 1.50779 -0.01096 0.00000 -0.09118 -0.09357 1.41422 D9 -3.00830 0.00616 0.00000 -0.02103 -0.02077 -3.02906 D10 0.02434 -0.01611 0.00000 -0.06947 -0.07091 -0.04657 D11 3.01284 -0.00605 0.00000 0.04793 0.04708 3.05992 D12 -1.50137 0.01114 0.00000 0.13544 0.13874 -1.36263 D13 -0.01950 0.01608 0.00000 0.10547 0.10497 0.08548 D14 -0.08980 -0.00996 0.00000 0.07013 0.06813 -0.02167 D15 1.67917 0.00723 0.00000 0.15763 0.15979 1.83896 D16 -3.12214 0.01217 0.00000 0.12767 0.12602 -2.99612 D17 2.08906 0.01701 0.00000 0.01976 0.01930 2.10836 D18 -2.11305 0.00975 0.00000 -0.01325 -0.01185 -2.12490 D19 -0.03115 0.01492 0.00000 0.02100 0.02049 -0.01066 D20 0.48928 -0.00323 0.00000 -0.01021 -0.01162 0.47766 D21 2.57036 -0.01049 0.00000 -0.04322 -0.04277 2.52759 D22 -1.63093 -0.00532 0.00000 -0.00898 -0.01043 -1.64136 D23 -1.16872 -0.00524 0.00000 -0.02927 -0.03018 -1.19890 D24 0.91236 -0.01251 0.00000 -0.06228 -0.06133 0.85103 D25 2.99426 -0.00733 0.00000 -0.02803 -0.02900 2.96526 D26 0.00888 -0.01473 0.00000 -0.13892 -0.13756 -0.12868 D27 2.09090 -0.00955 0.00000 -0.10372 -0.10387 1.98704 D28 -2.10987 -0.01684 0.00000 -0.12893 -0.12786 -2.23773 D29 -3.01617 0.00738 0.00000 -0.07971 -0.07935 -3.09553 D30 -0.93415 0.01255 0.00000 -0.04451 -0.04566 -0.97981 D31 1.14826 0.00526 0.00000 -0.06972 -0.06965 1.07860 D32 1.60915 0.00540 0.00000 -0.10124 -0.09947 1.50968 D33 -2.59202 0.01057 0.00000 -0.06605 -0.06577 -2.65779 D34 -0.50961 0.00328 0.00000 -0.09126 -0.08977 -0.59938 D35 0.01017 0.00034 0.00000 0.05222 0.05356 0.06373 D36 -2.06313 0.00257 0.00000 0.06274 0.06397 -1.99916 D37 2.00981 -0.00526 0.00000 -0.01266 -0.01251 1.99730 D38 -1.99184 0.00558 0.00000 0.09854 0.09949 -1.89235 D39 2.21805 0.00781 0.00000 0.10907 0.10990 2.32794 D40 0.00781 -0.00001 0.00000 0.03367 0.03342 0.04122 D41 2.08196 -0.00219 0.00000 0.03465 0.03506 2.11701 D42 0.00866 0.00003 0.00000 0.04518 0.04547 0.05412 D43 -2.20158 -0.00779 0.00000 -0.03022 -0.03101 -2.23260 Item Value Threshold Converged? Maximum Force 0.073524 0.000450 NO RMS Force 0.017734 0.000300 NO Maximum Displacement 0.204588 0.001800 NO RMS Displacement 0.050851 0.001200 NO Predicted change in Energy=-1.370320D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069841 1.618812 -0.680164 2 1 0 0.163027 2.547159 -1.210658 3 6 0 0.051485 1.633241 0.691398 4 1 0 0.133494 2.573558 1.202393 5 6 0 0.033580 0.371434 -1.407395 6 1 0 -1.024617 0.160126 -1.376081 7 1 0 0.167625 0.540614 -2.463107 8 6 0 -0.002821 0.398320 1.432708 9 1 0 0.071035 0.577730 2.492316 10 1 0 -1.045629 0.143911 1.338573 11 6 0 0.021815 -1.782362 -0.743227 12 1 0 -0.898246 -2.125009 -1.173288 13 1 0 0.876640 -2.251409 -1.190175 14 6 0 0.075945 -1.802857 0.741583 15 1 0 0.983225 -2.234551 1.115410 16 1 0 -0.794389 -2.194666 1.229713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073283 0.000000 3 C 1.371761 2.113174 0.000000 4 H 2.111780 2.413376 1.073330 0.000000 5 C 1.444345 2.188433 2.448962 3.416186 0.000000 6 H 1.951897 2.671290 2.757270 3.716774 1.079543 7 H 2.085894 2.365348 3.340393 4.191648 1.077551 8 C 2.441128 3.410630 1.441360 2.191640 2.840463 9 H 3.338935 4.195132 2.087533 2.377212 3.905344 10 H 2.737682 3.706080 1.959744 2.704082 2.959189 11 C 3.402097 4.356969 3.704777 4.771996 2.253906 12 H 3.898276 4.791330 4.301568 5.365154 2.674946 13 H 3.986181 4.851382 4.394508 5.436631 2.763555 14 C 3.705296 4.768801 3.436552 4.400985 3.057359 15 H 4.348191 5.380341 4.000968 4.883393 3.749338 16 H 4.351682 5.418206 3.957039 4.857744 3.771570 6 7 8 9 10 6 H 0.000000 7 H 1.657660 0.000000 8 C 2.998349 3.902136 0.000000 9 H 4.042196 4.956503 1.077225 0.000000 10 H 2.714784 4.010253 1.077512 1.663208 0.000000 11 C 2.295383 2.894039 3.080693 4.005146 3.030488 12 H 2.297593 3.147263 3.736333 4.656281 3.388091 13 H 3.076497 3.149357 3.830669 4.713148 3.978346 14 C 3.090152 3.971184 2.308470 2.955044 2.324700 15 H 3.996678 4.601362 2.829306 3.261424 3.134187 16 H 3.519689 4.695119 2.718706 3.166908 2.354552 11 12 13 14 15 11 C 0.000000 12 H 1.071855 0.000000 13 H 1.072610 1.779461 0.000000 14 C 1.485938 2.172455 2.138691 0.000000 15 H 2.140869 2.964805 2.308109 1.072037 0.000000 16 H 2.174552 2.406252 2.941328 1.072038 1.781731 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 -1.604136 0.700698 0.059511 2 1 0 -2.527240 1.241099 0.147718 3 6 0 -1.632543 -0.670719 0.047860 4 1 0 -2.578238 -1.171673 0.129978 5 6 0 -0.349300 1.414964 0.022862 6 1 0 -0.135675 1.376266 -1.034625 7 1 0 -0.508012 2.472998 0.151285 8 6 0 -0.405134 -1.424861 0.000351 9 1 0 -0.595554 -2.482205 0.078956 10 1 0 -0.147166 -1.338483 -1.042253 11 6 0 1.797614 0.728785 0.019862 12 1 0 2.146943 1.150772 -0.901424 13 1 0 2.269065 1.175136 0.873674 14 6 0 1.802790 -0.755872 0.081341 15 1 0 2.228367 -1.129602 0.991546 16 1 0 2.191765 -1.252272 -0.785580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9016176 2.7607063 1.8377040 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4171534748 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\diels_alder_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.001375 0.001013 0.004809 Ang= 0.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.455392583 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0038 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 0.030404105 -0.002002115 0.060596775 2 1 0.006488649 -0.002130529 -0.003694880 3 6 0.031283368 -0.002882595 -0.059017507 4 1 0.006022253 -0.002219398 0.004043511 5 6 -0.073679676 -0.028931130 -0.025886657 6 1 -0.006342998 -0.015148637 0.000360405 7 1 0.021509197 -0.012337018 -0.004717943 8 6 -0.071100287 -0.028410832 0.021617156 9 1 0.021455682 -0.011878114 0.005894918 10 1 -0.005653180 -0.015775742 -0.000702187 11 6 0.022259654 0.041337201 0.019542255 12 1 -0.003660154 0.011255721 -0.004997249 13 1 0.003590338 0.008290397 -0.006827409 14 6 0.017591148 0.041208359 -0.018539885 15 1 0.003612924 0.008153467 0.006639766 16 1 -0.003781022 0.011470965 0.005688930 ------------------------------------------------------------------- Cartesian Forces: Max 0.073679676 RMS 0.024921076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059353602 RMS 0.013771282 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 --- -0.04981 0.00018 0.00406 0.00576 0.00660 Eigenvalues --- 0.01559 0.01810 0.01964 0.02292 0.02858 Eigenvalues --- 0.03474 0.04763 0.05051 0.05054 0.05466 Eigenvalues --- 0.06648 0.06831 0.08378 0.08605 0.11627 Eigenvalues --- 0.11683 0.12298 0.12769 0.14276 0.14672 Eigenvalues --- 0.16347 0.18215 0.22583 0.22810 0.37579 Eigenvalues --- 0.38671 0.39553 0.39673 0.40013 0.40332 Eigenvalues --- 0.40449 0.40599 0.40768 0.40860 0.41096 Eigenvalues --- 0.45076 0.48916 Eigenvectors required to have negative eigenvalues: R11 R8 D15 D5 D12 1 -0.58083 -0.55086 -0.20933 0.19907 -0.16802 D8 A18 A11 R14 D39 1 0.16085 0.15320 0.14432 0.10966 -0.10784 RFO step: Lambda0=3.688112478D-02 Lambda=-8.41598205D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.04777199 RMS(Int)= 0.00316579 Iteration 2 RMS(Cart)= 0.00283727 RMS(Int)= 0.00154124 Iteration 3 RMS(Cart)= 0.00000906 RMS(Int)= 0.00154122 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00154122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02821 0.00055 0.00000 0.00241 0.00241 2.03062 R2 2.59225 -0.02291 0.00000 0.00353 0.00376 2.59602 R3 2.72942 0.01424 0.00000 -0.02456 -0.02435 2.70506 R4 2.02830 0.00044 0.00000 0.00218 0.00218 2.03048 R5 2.72378 0.01376 0.00000 -0.02794 -0.02790 2.69588 R6 2.04004 0.00919 0.00000 -0.00228 -0.00228 2.03776 R7 2.03628 0.00536 0.00000 0.00192 0.00192 2.03820 R8 4.25927 -0.05935 0.00000 0.07720 0.07723 4.33649 R9 2.03566 0.00529 0.00000 0.00158 0.00158 2.03724 R10 2.03620 0.00926 0.00000 -0.00249 -0.00249 2.03372 R11 4.36238 -0.05899 0.00000 0.09804 0.09786 4.46024 R12 2.02551 0.00155 0.00000 0.00020 0.00020 2.02571 R13 2.02694 0.00208 0.00000 0.00049 0.00049 2.02743 R14 2.80802 -0.01151 0.00000 -0.09807 -0.09830 2.70972 R15 2.02586 0.00209 0.00000 0.00038 0.00038 2.02624 R16 2.02586 0.00147 0.00000 -0.00011 -0.00011 2.02575 A1 2.07861 -0.00322 0.00000 -0.02275 -0.02221 2.05640 A2 2.09476 -0.01229 0.00000 -0.01392 -0.01345 2.08131 A3 2.10852 0.01563 0.00000 0.03551 0.03432 2.14283 A4 2.07625 -0.00311 0.00000 -0.02167 -0.02106 2.05519 A5 2.10102 0.01588 0.00000 0.03490 0.03354 2.13456 A6 2.10438 -0.01262 0.00000 -0.01453 -0.01398 2.09040 A7 1.75082 0.01185 0.00000 0.07536 0.07326 1.82407 A8 1.93326 0.02729 0.00000 0.05374 0.05146 1.98472 A9 2.31452 -0.03009 0.00000 -0.06086 -0.06243 2.25209 A10 1.75289 0.00343 0.00000 0.05020 0.04710 1.79999 A11 1.36871 -0.00245 0.00000 -0.04925 -0.04615 1.32257 A12 2.02571 -0.00005 0.00000 -0.00553 -0.00643 2.01928 A13 1.93973 0.02730 0.00000 0.05559 0.05329 1.99302 A14 1.76585 0.01120 0.00000 0.07679 0.07405 1.83990 A15 2.29387 -0.03006 0.00000 -0.06504 -0.06656 2.22730 A16 1.76360 0.00324 0.00000 0.05134 0.04798 1.81158 A17 2.03863 -0.00019 0.00000 -0.00360 -0.00427 2.03436 A18 1.35076 -0.00257 0.00000 -0.05590 -0.05270 1.29805 A19 1.76372 -0.01093 0.00000 -0.06590 -0.06561 1.69810 A20 1.86599 -0.01104 0.00000 -0.05830 -0.05816 1.80782 A21 1.88330 0.01384 0.00000 0.02696 0.02554 1.90884 A22 1.95747 0.00328 0.00000 0.01756 0.01324 1.97071 A23 2.01284 0.00087 0.00000 0.01657 0.01727 2.03011 A24 1.96201 0.00212 0.00000 0.04399 0.04372 2.00573 A25 1.85956 0.01332 0.00000 0.01830 0.01692 1.87647 A26 1.88436 -0.00916 0.00000 -0.04961 -0.04933 1.83503 A27 1.75633 -0.01239 0.00000 -0.06984 -0.06946 1.68687 A28 1.96582 0.00129 0.00000 0.04364 0.04307 2.00889 A29 2.01579 0.00178 0.00000 0.01888 0.01920 2.03499 A30 1.96181 0.00333 0.00000 0.01825 0.01403 1.97585 D1 -0.00283 0.00002 0.00000 0.00096 0.00090 -0.00193 D2 -3.08538 -0.00250 0.00000 0.02655 0.02576 -3.05962 D3 3.08393 0.00217 0.00000 -0.02372 -0.02307 3.06086 D4 0.00138 -0.00036 0.00000 0.00187 0.00178 0.00317 D5 -1.78271 -0.00854 0.00000 -0.13831 -0.14141 -1.92412 D6 0.05719 0.00852 0.00000 -0.03344 -0.03147 0.02572 D7 3.03968 -0.01348 0.00000 -0.13455 -0.13429 2.90539 D8 1.41422 -0.01100 0.00000 -0.11315 -0.11687 1.29735 D9 -3.02906 0.00606 0.00000 -0.00828 -0.00693 -3.03599 D10 -0.04657 -0.01594 0.00000 -0.10939 -0.10974 -0.15632 D11 3.05992 -0.00583 0.00000 0.00790 0.00641 3.06633 D12 -1.36263 0.01175 0.00000 0.11874 0.12273 -1.23990 D13 0.08548 0.01528 0.00000 0.10455 0.10470 0.19018 D14 -0.02167 -0.00874 0.00000 0.03411 0.03195 0.01028 D15 1.83896 0.00884 0.00000 0.14495 0.14827 1.98723 D16 -2.99612 0.01237 0.00000 0.13077 0.13024 -2.86588 D17 2.10836 0.01571 0.00000 0.08658 0.08503 2.19338 D18 -2.12490 0.01032 0.00000 0.05479 0.05563 -2.06927 D19 -0.01066 0.01427 0.00000 0.08910 0.08786 0.07719 D20 0.47766 -0.00278 0.00000 0.01920 0.01730 0.49495 D21 2.52759 -0.00816 0.00000 -0.01259 -0.01210 2.51549 D22 -1.64136 -0.00422 0.00000 0.02172 0.02013 -1.62124 D23 -1.19890 -0.00549 0.00000 -0.01492 -0.01552 -1.21443 D24 0.85103 -0.01087 0.00000 -0.04671 -0.04492 0.80611 D25 2.96526 -0.00693 0.00000 -0.01239 -0.01269 2.95257 D26 -0.12868 -0.01323 0.00000 -0.10160 -0.10036 -0.22904 D27 1.98704 -0.00923 0.00000 -0.06670 -0.06745 1.91959 D28 -2.23773 -0.01481 0.00000 -0.09793 -0.09663 -2.33436 D29 -3.09553 0.00698 0.00000 -0.00458 -0.00427 -3.09980 D30 -0.97981 0.01098 0.00000 0.03032 0.02863 -0.95118 D31 1.07860 0.00540 0.00000 -0.00091 -0.00055 1.07806 D32 1.50968 0.00453 0.00000 -0.03632 -0.03452 1.47515 D33 -2.65779 0.00852 0.00000 -0.00141 -0.00162 -2.65941 D34 -0.59938 0.00294 0.00000 -0.03264 -0.03080 -0.63017 D35 0.06373 0.00160 0.00000 0.00945 0.00944 0.07317 D36 -1.99916 0.00362 0.00000 0.03394 0.03449 -1.96467 D37 1.99730 -0.00427 0.00000 -0.05459 -0.05513 1.94218 D38 -1.89235 0.00571 0.00000 0.06433 0.06476 -1.82759 D39 2.32794 0.00773 0.00000 0.08882 0.08981 2.41775 D40 0.04122 -0.00017 0.00000 0.00029 0.00020 0.04142 D41 2.11701 -0.00194 0.00000 -0.01945 -0.01992 2.09709 D42 0.05412 0.00009 0.00000 0.00503 0.00513 0.05925 D43 -2.23260 -0.00781 0.00000 -0.08349 -0.08449 -2.31708 Item Value Threshold Converged? Maximum Force 0.059354 0.000450 NO RMS Force 0.013771 0.000300 NO Maximum Displacement 0.176928 0.001800 NO RMS Displacement 0.048572 0.001200 NO Predicted change in Energy=-2.344221D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082440 1.597144 -0.680162 2 1 0 0.256654 2.526816 -1.190095 3 6 0 0.060276 1.613553 0.693314 4 1 0 0.220225 2.555400 1.185103 5 6 0 -0.021520 0.390032 -1.442489 6 1 0 -1.060036 0.110189 -1.365127 7 1 0 0.115318 0.533369 -2.502697 8 6 0 -0.064903 0.422190 1.468016 9 1 0 0.005620 0.577925 2.532434 10 1 0 -1.079021 0.092192 1.323570 11 6 0 0.033565 -1.786478 -0.717399 12 1 0 -0.891213 -2.100577 -1.159246 13 1 0 0.893133 -2.195263 -1.212459 14 6 0 0.093710 -1.809121 0.715082 15 1 0 1.012564 -2.178672 1.125977 16 1 0 -0.774801 -2.174650 1.226178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074557 0.000000 3 C 1.373753 2.102343 0.000000 4 H 2.101535 2.375649 1.074484 0.000000 5 C 1.431457 2.169546 2.462793 3.413429 0.000000 6 H 1.996363 2.757607 2.784310 3.757898 1.078338 7 H 2.110529 2.390969 3.374065 4.207075 1.078569 8 C 2.452936 3.405643 1.426597 2.170696 2.911006 9 H 3.371273 4.209325 2.111368 2.402450 3.979454 10 H 2.762030 3.745655 2.002438 2.788298 2.976255 11 C 3.384180 4.344850 3.681174 4.744076 2.294774 12 H 3.853656 4.767737 4.258177 5.330046 2.653249 13 H 3.914449 4.764833 4.339666 5.363758 2.751955 14 C 3.680961 4.738840 3.422906 4.391579 3.082963 15 H 4.287663 5.298793 3.933830 4.800284 3.776849 16 H 4.312241 5.385728 3.915582 4.833750 3.777144 6 7 8 9 10 6 H 0.000000 7 H 1.689558 0.000000 8 C 3.018996 3.976356 0.000000 9 H 4.067601 5.036523 1.078059 0.000000 10 H 2.688824 4.032543 1.076196 1.695209 0.000000 11 C 2.283169 2.928424 3.108690 4.019029 2.988780 12 H 2.226741 3.123402 3.734923 4.648353 3.317813 13 H 3.025440 3.116913 3.867019 4.743677 3.943765 14 C 3.056493 3.980180 2.360258 3.001419 2.315285 15 H 3.967386 4.618170 2.835914 3.254363 3.093637 16 H 3.466513 4.693633 2.702965 3.145160 2.289238 11 12 13 14 15 11 C 0.000000 12 H 1.071962 0.000000 13 H 1.072868 1.787649 0.000000 14 C 1.433922 2.137317 2.122168 0.000000 15 H 2.123744 2.975351 2.341542 1.072238 0.000000 16 H 2.140473 2.389411 2.954552 1.071981 1.790176 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 -1.581308 0.705838 0.078398 2 1 0 -2.504488 1.229283 0.246970 3 6 0 -1.616011 -0.667415 0.065335 4 1 0 -2.564712 -1.145512 0.226280 5 6 0 -0.363882 1.451279 -0.027719 6 1 0 -0.082684 1.363248 -1.065019 7 1 0 -0.493362 2.514197 0.101714 8 6 0 -0.434815 -1.458763 -0.051810 9 1 0 -0.604918 -2.520512 0.025419 10 1 0 -0.100561 -1.325516 -1.066067 11 6 0 1.802614 0.697599 0.037443 12 1 0 2.124736 1.129022 -0.889495 13 1 0 2.215977 1.192897 0.894681 14 6 0 1.805980 -0.734622 0.107174 15 1 0 2.167872 -1.144259 1.029631 16 1 0 2.166667 -1.256346 -0.757033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7991646 2.7801318 1.8366735 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5751244861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\diels_alder_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000652 0.001296 0.001587 Ang= 0.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.480182457 A.U. after 15 cycles NFock= 15 Conv=0.21D-08 -V/T= 2.0033 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 0.022314135 -0.010214938 0.025422209 2 1 0.009938959 -0.002482726 -0.002015394 3 6 0.022337707 -0.010552495 -0.024816106 4 1 0.009226242 -0.002493586 0.002530750 5 6 -0.066184107 -0.005273280 -0.012765996 6 1 -0.000840731 -0.014364360 0.003528203 7 1 0.018036586 -0.007586806 -0.001727007 8 6 -0.063985305 -0.006036586 0.009219779 9 1 0.018181521 -0.007243913 0.002819499 10 1 0.000051541 -0.014875197 -0.003322596 11 6 0.016749705 0.020698897 0.013879089 12 1 -0.002420334 0.009874117 -0.004404597 13 1 0.003065173 0.009652534 -0.005526224 14 6 0.013356290 0.020986437 -0.013374331 15 1 0.002870351 0.009068953 0.005380556 16 1 -0.002697734 0.010842948 0.005172165 ------------------------------------------------------------------- Cartesian Forces: Max 0.066184107 RMS 0.017632254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039470821 RMS 0.009942819 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07242 -0.00025 0.00409 0.00574 0.00631 Eigenvalues --- 0.01803 0.01926 0.02165 0.02275 0.02853 Eigenvalues --- 0.03586 0.04750 0.04931 0.05001 0.05528 Eigenvalues --- 0.06623 0.06782 0.08362 0.08590 0.11388 Eigenvalues --- 0.11585 0.12016 0.12667 0.13627 0.14488 Eigenvalues --- 0.15823 0.18010 0.22441 0.22623 0.37493 Eigenvalues --- 0.38645 0.39506 0.39630 0.40013 0.40332 Eigenvalues --- 0.40449 0.40592 0.40759 0.40859 0.41088 Eigenvalues --- 0.44558 0.48713 Eigenvectors required to have negative eigenvalues: R11 R8 D15 D5 D12 1 -0.55101 -0.54366 -0.22196 0.21615 -0.18257 D8 A18 A11 D39 D43 1 0.17864 0.16275 0.15749 -0.12143 0.11763 RFO step: Lambda0=6.564906683D-03 Lambda=-6.61472321D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.613 Iteration 1 RMS(Cart)= 0.07909923 RMS(Int)= 0.00479242 Iteration 2 RMS(Cart)= 0.00502724 RMS(Int)= 0.00219856 Iteration 3 RMS(Cart)= 0.00003147 RMS(Int)= 0.00219846 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00219846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03062 0.00042 0.00000 0.00184 0.00184 2.03246 R2 2.59602 -0.00818 0.00000 0.01619 0.01643 2.61244 R3 2.70506 -0.00045 0.00000 -0.04760 -0.04834 2.65672 R4 2.03048 0.00035 0.00000 0.00136 0.00136 2.03183 R5 2.69588 -0.00027 0.00000 -0.03955 -0.03855 2.65733 R6 2.03776 0.00479 0.00000 -0.00622 -0.00622 2.03154 R7 2.03820 0.00298 0.00000 -0.00048 -0.00048 2.03772 R8 4.33649 -0.03905 0.00000 0.04837 0.04733 4.38383 R9 2.03724 0.00293 0.00000 0.00055 0.00055 2.03779 R10 2.03372 0.00496 0.00000 0.00128 0.00128 2.03500 R11 4.46024 -0.03947 0.00000 -0.15696 -0.15608 4.30416 R12 2.02571 0.00101 0.00000 0.00044 0.00044 2.02616 R13 2.02743 0.00133 0.00000 -0.00016 -0.00016 2.02727 R14 2.70972 -0.00824 0.00000 -0.06669 -0.06691 2.64281 R15 2.02624 0.00140 0.00000 0.00193 0.00193 2.02817 R16 2.02575 0.00095 0.00000 -0.00014 -0.00014 2.02561 A1 2.05640 -0.00199 0.00000 -0.01994 -0.01829 2.03811 A2 2.08131 -0.00821 0.00000 -0.00288 -0.00089 2.08041 A3 2.14283 0.01028 0.00000 0.02146 0.01777 2.16061 A4 2.05519 -0.00198 0.00000 -0.01510 -0.01401 2.04118 A5 2.13456 0.01074 0.00000 0.03348 0.03162 2.16618 A6 2.09040 -0.00866 0.00000 -0.02011 -0.01957 2.07082 A7 1.82407 0.01067 0.00000 0.08777 0.08509 1.90916 A8 1.98472 0.01673 0.00000 0.05061 0.04569 2.03041 A9 2.25209 -0.02098 0.00000 -0.08999 -0.09408 2.15801 A10 1.79999 0.00330 0.00000 0.05234 0.04816 1.84815 A11 1.32257 -0.00165 0.00000 -0.03061 -0.02548 1.29708 A12 2.01928 -0.00024 0.00000 0.00688 0.00506 2.02434 A13 1.99302 0.01694 0.00000 0.03702 0.03416 2.02718 A14 1.83990 0.01007 0.00000 0.06116 0.06071 1.90061 A15 2.22730 -0.02120 0.00000 -0.04263 -0.04614 2.18117 A16 1.81158 0.00309 0.00000 0.03222 0.02999 1.84157 A17 2.03436 -0.00025 0.00000 -0.02190 -0.02349 2.01087 A18 1.29805 -0.00178 0.00000 -0.00385 0.00020 1.29825 A19 1.69810 -0.00836 0.00000 -0.05787 -0.05809 1.64002 A20 1.80782 -0.00982 0.00000 -0.04531 -0.04206 1.76576 A21 1.90884 0.00880 0.00000 0.00768 0.00411 1.91294 A22 1.97071 0.00161 0.00000 0.01406 0.01065 1.98137 A23 2.03011 0.00154 0.00000 0.01497 0.01587 2.04598 A24 2.00573 0.00329 0.00000 0.03967 0.03843 2.04416 A25 1.87647 0.00855 0.00000 0.04364 0.04195 1.91842 A26 1.83503 -0.00833 0.00000 -0.06593 -0.06724 1.76778 A27 1.68687 -0.00973 0.00000 -0.05042 -0.04861 1.63826 A28 2.00889 0.00248 0.00000 0.03057 0.03127 2.04016 A29 2.03499 0.00231 0.00000 0.01381 0.01457 2.04955 A30 1.97585 0.00170 0.00000 0.00537 0.00185 1.97770 D1 -0.00193 0.00012 0.00000 0.00598 0.00753 0.00561 D2 -3.05962 -0.00089 0.00000 0.03086 0.03263 -3.02700 D3 3.06086 0.00087 0.00000 -0.01448 -0.01137 3.04949 D4 0.00317 -0.00014 0.00000 0.01041 0.01372 0.01689 D5 -1.92412 -0.01106 0.00000 -0.17069 -0.17447 -2.09859 D6 0.02572 0.00658 0.00000 -0.03529 -0.03215 -0.00643 D7 2.90539 -0.01383 0.00000 -0.18507 -0.18135 2.72405 D8 1.29735 -0.01210 0.00000 -0.14924 -0.15441 1.14294 D9 -3.03599 0.00554 0.00000 -0.01384 -0.01210 -3.04809 D10 -0.15632 -0.01488 0.00000 -0.16362 -0.16129 -0.31761 D11 3.06633 -0.00553 0.00000 -0.02170 -0.02265 3.04368 D12 -1.23990 0.01266 0.00000 0.07248 0.07529 -1.16461 D13 0.19018 0.01425 0.00000 0.10556 0.10803 0.29820 D14 0.01028 -0.00690 0.00000 0.00337 0.00253 0.01280 D15 1.98723 0.01129 0.00000 0.09754 0.10047 2.08769 D16 -2.86588 0.01288 0.00000 0.13063 0.13320 -2.73268 D17 2.19338 0.01350 0.00000 0.19367 0.19057 2.38395 D18 -2.06927 0.00991 0.00000 0.17776 0.17594 -1.89333 D19 0.07719 0.01267 0.00000 0.20240 0.19902 0.27622 D20 0.49495 -0.00221 0.00000 0.09030 0.08890 0.58385 D21 2.51549 -0.00580 0.00000 0.07439 0.07427 2.58976 D22 -1.62124 -0.00305 0.00000 0.09903 0.09736 -1.52388 D23 -1.21443 -0.00523 0.00000 0.04648 0.04697 -1.16746 D24 0.80611 -0.00882 0.00000 0.03057 0.03234 0.83845 D25 2.95257 -0.00606 0.00000 0.05520 0.05543 3.00799 D26 -0.22904 -0.01194 0.00000 -0.03648 -0.03561 -0.26465 D27 1.91959 -0.00912 0.00000 -0.01398 -0.01555 1.90404 D28 -2.33436 -0.01299 0.00000 -0.04373 -0.04277 -2.37713 D29 -3.09980 0.00612 0.00000 0.08583 0.08641 -3.01339 D30 -0.95118 0.00894 0.00000 0.10833 0.10647 -0.84471 D31 1.07806 0.00507 0.00000 0.07858 0.07925 1.15731 D32 1.47515 0.00338 0.00000 0.04628 0.04756 1.52272 D33 -2.65941 0.00620 0.00000 0.06878 0.06762 -2.59178 D34 -0.63017 0.00233 0.00000 0.03903 0.04041 -0.58977 D35 0.07317 0.00115 0.00000 -0.07349 -0.07685 -0.00368 D36 -1.96467 0.00427 0.00000 -0.03882 -0.04014 -2.00482 D37 1.94218 -0.00428 0.00000 -0.10116 -0.10287 1.83931 D38 -1.82759 0.00502 0.00000 -0.01478 -0.01594 -1.84353 D39 2.41775 0.00815 0.00000 0.01989 0.02077 2.43853 D40 0.04142 -0.00040 0.00000 -0.04245 -0.04196 -0.00053 D41 2.09709 -0.00318 0.00000 -0.10098 -0.10370 1.99339 D42 0.05925 -0.00006 0.00000 -0.06631 -0.06699 -0.00774 D43 -2.31708 -0.00861 0.00000 -0.12865 -0.12972 -2.44680 Item Value Threshold Converged? Maximum Force 0.039471 0.000450 NO RMS Force 0.009943 0.000300 NO Maximum Displacement 0.237682 0.001800 NO RMS Displacement 0.081014 0.001200 NO Predicted change in Energy=-3.498024D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089611 1.554362 -0.695452 2 1 0 0.360229 2.479621 -1.172344 3 6 0 0.084582 1.544428 0.686949 4 1 0 0.346001 2.462477 1.181825 5 6 0 -0.123702 0.411839 -1.486417 6 1 0 -1.129160 0.060060 -1.341405 7 1 0 -0.005685 0.538067 -2.550794 8 6 0 -0.114330 0.391184 1.466601 9 1 0 -0.000208 0.512309 2.532034 10 1 0 -1.123032 0.042641 1.322739 11 6 0 0.079645 -1.758013 -0.691457 12 1 0 -0.811358 -2.099855 -1.180192 13 1 0 0.982510 -2.073614 -1.177354 14 6 0 0.078420 -1.747423 0.707018 15 1 0 0.980228 -2.063415 1.195671 16 1 0 -0.811739 -2.080619 1.202578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075530 0.000000 3 C 1.382446 2.099414 0.000000 4 H 2.101089 2.354275 1.075201 0.000000 5 C 1.405876 2.146754 2.459605 3.397830 0.000000 6 H 2.033616 2.846249 2.791189 3.783437 1.075046 7 H 2.117600 2.409076 3.391739 4.214200 1.078314 8 C 2.463544 3.398648 1.406198 2.140854 2.953105 9 H 3.392728 4.209828 2.115844 2.397098 4.021603 10 H 2.798016 3.790036 2.029266 2.834346 3.004384 11 C 3.312392 4.274052 3.578567 4.625221 2.319821 12 H 3.794735 4.726973 4.191625 5.266258 2.622070 13 H 3.767188 4.595564 4.167988 5.152377 2.738010 14 C 3.587315 4.634578 3.291918 4.245032 3.084545 15 H 4.178260 5.160530 3.752001 4.570135 3.813022 16 H 4.198576 5.273477 3.769646 4.688338 3.730474 6 7 8 9 10 6 H 0.000000 7 H 1.718520 0.000000 8 C 3.004067 4.021548 0.000000 9 H 4.059875 5.082896 1.078351 0.000000 10 H 2.664207 4.061794 1.076874 1.715726 0.000000 11 C 2.277945 2.955740 3.051867 3.943556 2.957325 12 H 2.189114 3.079983 3.700897 4.611072 3.309394 13 H 3.006431 3.111871 3.777405 4.627342 3.893880 14 C 2.986851 3.980437 2.277666 2.905728 2.242081 15 H 3.923700 4.666448 2.701207 3.062919 2.979148 16 H 3.339928 4.647047 2.581840 3.024783 2.149320 11 12 13 14 15 11 C 0.000000 12 H 1.072196 0.000000 13 H 1.072784 1.794062 0.000000 14 C 1.398515 2.116004 2.115334 0.000000 15 H 2.113190 2.975875 2.373048 1.073262 0.000000 16 H 2.118020 2.382848 2.980513 1.071907 1.792063 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 -1.563303 0.666527 0.099060 2 1 0 -2.497806 1.126589 0.367037 3 6 0 -1.529067 -0.715475 0.091565 4 1 0 -2.439255 -1.226886 0.348612 5 6 0 -0.434060 1.477832 -0.108495 6 1 0 -0.076018 1.340907 -1.112876 7 1 0 -0.579409 2.539605 0.010971 8 6 0 -0.361567 -1.474381 -0.104393 9 1 0 -0.464384 -2.541988 0.007340 10 1 0 -0.011823 -1.322526 -1.111506 11 6 0 1.748644 0.720718 0.101622 12 1 0 2.085188 1.217052 -0.787196 13 1 0 2.052271 1.210387 1.006552 14 6 0 1.762628 -0.677722 0.097824 15 1 0 2.083770 -1.162443 0.999935 16 1 0 2.107816 -1.165684 -0.791964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7080231 2.9347237 1.8995297 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6704847301 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\diels_alder_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 -0.002649 0.002197 -0.015282 Ang= -1.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723303. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.515426031 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0027 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 0.015405826 -0.007297973 0.014664404 2 1 0.010008028 -0.003577483 -0.001269360 3 6 0.018531376 -0.005888389 -0.014423116 4 1 0.010571953 -0.002908505 0.000667009 5 6 -0.055005536 -0.000264693 -0.005124137 6 1 0.001567146 -0.011351197 0.004209852 7 1 0.015040563 -0.005478492 -0.000382625 8 6 -0.059442475 -0.002032568 0.005925876 9 1 0.015194662 -0.005224318 0.000517522 10 1 0.001976488 -0.010024177 -0.003601798 11 6 0.011590624 0.010870943 -0.001529612 12 1 -0.001523593 0.007748377 -0.003839762 13 1 0.001964205 0.008602293 -0.003558333 14 6 0.013772317 0.011097394 0.001101775 15 1 0.001963045 0.008649249 0.003507170 16 1 -0.001614630 0.007079539 0.003135134 ------------------------------------------------------------------- Cartesian Forces: Max 0.059442475 RMS 0.014158950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026967743 RMS 0.007577720 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 --- -0.07067 0.00010 0.00424 0.00581 0.00696 Eigenvalues --- 0.01608 0.01820 0.02048 0.02248 0.02853 Eigenvalues --- 0.03494 0.04731 0.04793 0.04926 0.05629 Eigenvalues --- 0.06588 0.06717 0.08352 0.08573 0.10990 Eigenvalues --- 0.11463 0.11585 0.12541 0.13202 0.14186 Eigenvalues --- 0.15121 0.17587 0.22293 0.22317 0.37480 Eigenvalues --- 0.38595 0.39503 0.39556 0.40013 0.40324 Eigenvalues --- 0.40448 0.40582 0.40749 0.40857 0.41087 Eigenvalues --- 0.43875 0.48436 Eigenvectors required to have negative eigenvalues: R11 R8 D15 D5 D12 1 -0.56772 -0.53463 -0.22761 0.21598 -0.19363 D8 A18 A11 D39 D43 1 0.18213 0.16178 0.15701 -0.12887 0.11239 RFO step: Lambda0=2.285275909D-03 Lambda=-5.37316847D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.831 Iteration 1 RMS(Cart)= 0.09091050 RMS(Int)= 0.00653505 Iteration 2 RMS(Cart)= 0.00739179 RMS(Int)= 0.00349947 Iteration 3 RMS(Cart)= 0.00004178 RMS(Int)= 0.00349930 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00349930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03246 0.00000 0.00000 0.00148 0.00148 2.03394 R2 2.61244 -0.00583 0.00000 0.00748 0.00745 2.61990 R3 2.65672 -0.00038 0.00000 -0.05033 -0.05048 2.60624 R4 2.03183 0.00039 0.00000 0.00255 0.00255 2.03439 R5 2.65733 0.00096 0.00000 -0.04415 -0.04403 2.61330 R6 2.03154 0.00282 0.00000 -0.00477 -0.00477 2.02677 R7 2.03772 0.00138 0.00000 -0.00287 -0.00287 2.03485 R8 4.38383 -0.02697 0.00000 -0.08932 -0.08929 4.29453 R9 2.03779 0.00153 0.00000 -0.00214 -0.00214 2.03564 R10 2.03500 0.00187 0.00000 -0.00848 -0.00848 2.02651 R11 4.30416 -0.02528 0.00000 -0.06534 -0.06535 4.23882 R12 2.02616 0.00055 0.00000 -0.00016 -0.00016 2.02600 R13 2.02727 0.00073 0.00000 0.00025 0.00025 2.02752 R14 2.64281 0.00266 0.00000 -0.01168 -0.01166 2.63115 R15 2.02817 0.00070 0.00000 0.00013 0.00013 2.02830 R16 2.02561 0.00059 0.00000 0.00024 0.00024 2.02585 A1 2.03811 -0.00140 0.00000 -0.01812 -0.01615 2.02195 A2 2.08041 -0.00633 0.00000 -0.02274 -0.02099 2.05942 A3 2.16061 0.00775 0.00000 0.03841 0.03438 2.19499 A4 2.04118 -0.00175 0.00000 -0.02271 -0.02099 2.02019 A5 2.16618 0.00686 0.00000 0.03360 0.02991 2.19610 A6 2.07082 -0.00506 0.00000 -0.01310 -0.01130 2.05953 A7 1.90916 0.00823 0.00000 0.09563 0.09509 2.00425 A8 2.03041 0.01043 0.00000 0.04284 0.03111 2.06152 A9 2.15801 -0.01533 0.00000 -0.09388 -0.10159 2.05642 A10 1.84815 0.00226 0.00000 0.04870 0.04383 1.89198 A11 1.29708 0.00111 0.00000 0.01531 0.02423 1.32131 A12 2.02434 -0.00186 0.00000 -0.02675 -0.03240 1.99194 A13 2.02718 0.01082 0.00000 0.04583 0.03241 2.05960 A14 1.90061 0.00772 0.00000 0.09453 0.09573 1.99634 A15 2.18117 -0.01619 0.00000 -0.10446 -0.11220 2.06896 A16 1.84157 0.00218 0.00000 0.04848 0.04370 1.88527 A17 2.01087 -0.00122 0.00000 -0.02023 -0.02708 1.98379 A18 1.29825 0.00213 0.00000 0.02903 0.03804 1.33629 A19 1.64002 -0.00590 0.00000 -0.04431 -0.04342 1.59660 A20 1.76576 -0.00711 0.00000 -0.06403 -0.06285 1.70291 A21 1.91294 0.00493 0.00000 0.01913 0.01701 1.92995 A22 1.98137 0.00053 0.00000 0.01222 0.00900 1.99037 A23 2.04598 0.00140 0.00000 0.00955 0.01013 2.05611 A24 2.04416 0.00299 0.00000 0.03458 0.03371 2.07787 A25 1.91842 0.00527 0.00000 0.02431 0.02208 1.94051 A26 1.76778 -0.00725 0.00000 -0.06887 -0.06769 1.70009 A27 1.63826 -0.00562 0.00000 -0.03908 -0.03824 1.60001 A28 2.04016 0.00303 0.00000 0.03574 0.03525 2.07541 A29 2.04955 0.00092 0.00000 0.00507 0.00570 2.05526 A30 1.97770 0.00066 0.00000 0.01200 0.00897 1.98667 D1 0.00561 -0.00009 0.00000 -0.00408 -0.00455 0.00105 D2 -3.02700 -0.00023 0.00000 0.02108 0.01998 -3.00702 D3 3.04949 -0.00025 0.00000 -0.03502 -0.03523 3.01426 D4 0.01689 -0.00039 0.00000 -0.00986 -0.01070 0.00619 D5 -2.09859 -0.01099 0.00000 -0.14894 -0.15418 -2.25277 D6 -0.00643 0.00554 0.00000 0.01844 0.02116 0.01473 D7 2.72405 -0.01325 0.00000 -0.20181 -0.20101 2.52304 D8 1.14294 -0.01111 0.00000 -0.11765 -0.12325 1.01969 D9 -3.04809 0.00542 0.00000 0.04973 0.05209 -2.99600 D10 -0.31761 -0.01337 0.00000 -0.17052 -0.17008 -0.48769 D11 3.04368 -0.00503 0.00000 -0.05051 -0.05305 2.99064 D12 -1.16461 0.01075 0.00000 0.11348 0.11889 -1.04572 D13 0.29820 0.01421 0.00000 0.18471 0.18298 0.48118 D14 0.01280 -0.00538 0.00000 -0.02446 -0.02754 -0.01473 D15 2.08769 0.01039 0.00000 0.13953 0.14440 2.23210 D16 -2.73268 0.01385 0.00000 0.21076 0.20849 -2.52419 D17 2.38395 0.01127 0.00000 0.14793 0.14393 2.52788 D18 -1.89333 0.00915 0.00000 0.13870 0.13623 -1.75709 D19 0.27622 0.01098 0.00000 0.15201 0.14785 0.42407 D20 0.58385 -0.00140 0.00000 0.01041 0.00967 0.59352 D21 2.58976 -0.00352 0.00000 0.00119 0.00197 2.59173 D22 -1.52388 -0.00169 0.00000 0.01449 0.01359 -1.51029 D23 -1.16746 -0.00481 0.00000 -0.05667 -0.05511 -1.22257 D24 0.83845 -0.00694 0.00000 -0.06589 -0.06280 0.77564 D25 3.00799 -0.00510 0.00000 -0.05258 -0.05119 2.95681 D26 -0.26465 -0.01134 0.00000 -0.14837 -0.14366 -0.40830 D27 1.90404 -0.00938 0.00000 -0.13422 -0.13107 1.77297 D28 -2.37713 -0.01131 0.00000 -0.14307 -0.13834 -2.51547 D29 -3.01339 0.00528 0.00000 0.07143 0.06947 -2.94392 D30 -0.84471 0.00724 0.00000 0.08558 0.08206 -0.76265 D31 1.15731 0.00531 0.00000 0.07673 0.07479 1.23210 D32 1.52272 0.00168 0.00000 0.00049 0.00078 1.52350 D33 -2.59178 0.00363 0.00000 0.01464 0.01337 -2.57841 D34 -0.58977 0.00171 0.00000 0.00579 0.00610 -0.58367 D35 -0.00368 0.00001 0.00000 -0.00443 -0.00430 -0.00798 D36 -2.00482 0.00360 0.00000 0.04401 0.04487 -1.95995 D37 1.83931 -0.00311 0.00000 -0.03474 -0.03479 1.80452 D38 -1.84353 0.00347 0.00000 0.03335 0.03354 -1.80999 D39 2.43853 0.00706 0.00000 0.08179 0.08270 2.52123 D40 -0.00053 0.00034 0.00000 0.00303 0.00305 0.00251 D41 1.99339 -0.00369 0.00000 -0.05128 -0.05208 1.94131 D42 -0.00774 -0.00010 0.00000 -0.00284 -0.00291 -0.01066 D43 -2.44680 -0.00682 0.00000 -0.08159 -0.08257 -2.52938 Item Value Threshold Converged? Maximum Force 0.026968 0.000450 NO RMS Force 0.007578 0.000300 NO Maximum Displacement 0.334436 0.001800 NO RMS Displacement 0.095286 0.001200 NO Predicted change in Energy=-3.749737D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100199 1.470110 -0.695841 2 1 0 0.503617 2.352447 -1.161871 3 6 0 0.100080 1.465051 0.690539 4 1 0 0.502924 2.345343 1.161461 5 6 0 -0.231675 0.404319 -1.505805 6 1 0 -1.220374 0.016196 -1.357009 7 1 0 -0.059240 0.498550 -2.564519 8 6 0 -0.225937 0.389288 1.496057 9 1 0 -0.048408 0.478040 2.554831 10 1 0 -1.222243 0.017830 1.356766 11 6 0 0.104547 -1.690982 -0.692637 12 1 0 -0.769067 -2.056290 -1.195401 13 1 0 1.023175 -1.896638 -1.207402 14 6 0 0.096885 -1.682661 0.699664 15 1 0 1.009173 -1.892220 1.224877 16 1 0 -0.781646 -2.044332 1.196289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076313 0.000000 3 C 1.386390 2.093260 0.000000 4 H 2.092317 2.323342 1.076552 0.000000 5 C 1.379163 2.110486 2.461532 3.379573 0.000000 6 H 2.072419 2.910033 2.834648 3.838928 1.072522 7 H 2.112181 2.391896 3.399252 4.196379 1.076796 8 C 2.465555 3.383907 1.382900 2.114082 3.001905 9 H 3.401934 4.199048 2.114669 2.394216 4.065438 10 H 2.840980 3.843509 2.070470 2.903732 3.053671 11 C 3.161097 4.090081 3.445829 4.459631 2.272570 12 H 3.666153 4.588879 4.088034 5.152390 2.537663 13 H 3.528253 4.280974 3.969286 4.886366 2.637820 14 C 3.447812 4.462381 3.147726 4.074671 3.054100 15 H 3.977519 4.895850 3.518982 4.268167 3.777621 16 H 4.087678 5.152134 3.653627 4.573902 3.687773 6 7 8 9 10 6 H 0.000000 7 H 1.743266 0.000000 8 C 3.044353 4.065465 0.000000 9 H 4.109659 5.119403 1.077217 0.000000 10 H 2.713776 4.118269 1.072385 1.739265 0.000000 11 C 2.260810 2.885276 3.037618 3.908210 2.980011 12 H 2.127203 2.984216 3.676926 4.583276 3.319774 13 H 2.952089 2.958093 3.754254 4.576219 3.909225 14 C 2.975094 3.928988 2.243084 2.851558 2.250233 15 H 3.908844 4.606171 2.608508 2.916400 2.940222 16 H 3.310225 4.596933 2.514196 2.957302 2.114803 11 12 13 14 15 11 C 0.000000 12 H 1.072111 0.000000 13 H 1.072918 1.799378 0.000000 14 C 1.392347 2.116776 2.130891 0.000000 15 H 2.129719 3.007790 2.432323 1.073328 0.000000 16 H 2.116184 2.391753 3.009472 1.072035 1.797495 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 -1.480917 0.674725 0.126904 2 1 0 -2.370679 1.128346 0.528154 3 6 0 -1.456939 -0.711456 0.125732 4 1 0 -2.331868 -1.194671 0.525692 5 6 0 -0.425337 1.499423 -0.201295 6 1 0 -0.032403 1.356737 -1.188993 7 1 0 -0.534498 2.556614 -0.028316 8 6 0 -0.369359 -1.501958 -0.197825 9 1 0 -0.444160 -2.561987 -0.021367 10 1 0 0.003003 -1.356805 -1.192957 11 6 0 1.679899 0.714648 0.140295 12 1 0 2.040801 1.223056 -0.731882 13 1 0 1.875891 1.231428 1.059904 14 6 0 1.690600 -0.677630 0.131537 15 1 0 1.904706 -1.200672 1.044017 16 1 0 2.061518 -1.168563 -0.746337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5432439 3.1675993 1.9915688 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0441177394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\diels_alder_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000359 0.002573 0.001778 Ang= 0.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723556. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.552601243 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0023 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 0.012641159 0.004693283 0.011519871 2 1 0.008908293 -0.003999175 0.000045876 3 6 0.013584869 0.003845392 -0.010079051 4 1 0.009065653 -0.004313876 0.000068644 5 6 -0.042877557 -0.009478846 -0.004790322 6 1 0.000929606 -0.005731317 0.004563347 7 1 0.010577438 -0.003730798 0.000310917 8 6 -0.043343319 -0.006984272 0.004052336 9 1 0.010829271 -0.003497082 -0.000555016 10 1 0.000265181 -0.006004848 -0.004859799 11 6 0.008732681 0.008675135 -0.000897793 12 1 -0.000511079 0.003287068 -0.001771472 13 1 0.001054413 0.006006492 -0.000637167 14 6 0.009695133 0.008314797 0.001046657 15 1 0.001070694 0.005949009 0.000457237 16 1 -0.000622435 0.002969036 0.001525735 ------------------------------------------------------------------- Cartesian Forces: Max 0.043343319 RMS 0.010697890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017640502 RMS 0.005613390 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 --- -0.06693 0.00012 0.00421 0.00581 0.00718 Eigenvalues --- 0.01496 0.01796 0.02003 0.02200 0.02840 Eigenvalues --- 0.03387 0.04618 0.04719 0.04887 0.05438 Eigenvalues --- 0.06513 0.06583 0.08347 0.08536 0.10073 Eigenvalues --- 0.10478 0.11313 0.12313 0.12676 0.13553 Eigenvalues --- 0.14189 0.16880 0.21786 0.22080 0.37488 Eigenvalues --- 0.38476 0.39416 0.39514 0.40012 0.40307 Eigenvalues --- 0.40446 0.40562 0.40747 0.40855 0.41087 Eigenvalues --- 0.42948 0.48042 Eigenvectors required to have negative eigenvalues: R11 R8 D15 D5 D12 1 0.57914 0.54937 0.22227 -0.20514 0.19679 D8 A18 A11 D39 D43 1 -0.18099 -0.17178 -0.16241 0.12555 -0.10617 RFO step: Lambda0=2.560035224D-03 Lambda=-3.99980887D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.980 Iteration 1 RMS(Cart)= 0.10479873 RMS(Int)= 0.01318225 Iteration 2 RMS(Cart)= 0.01768294 RMS(Int)= 0.00498893 Iteration 3 RMS(Cart)= 0.00024750 RMS(Int)= 0.00498511 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00498511 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00498511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03394 0.00004 0.00000 0.00109 0.00109 2.03503 R2 2.61990 -0.00507 0.00000 0.00954 0.00856 2.62845 R3 2.60624 0.00975 0.00000 -0.00820 -0.00867 2.59757 R4 2.03439 -0.00011 0.00000 0.00060 0.00060 2.03499 R5 2.61330 0.00764 0.00000 -0.01683 -0.01752 2.59579 R6 2.02677 0.00185 0.00000 -0.00578 -0.00578 2.02099 R7 2.03485 0.00106 0.00000 -0.00161 -0.00161 2.03324 R8 4.29453 -0.01764 0.00000 -0.04303 -0.04245 4.25208 R9 2.03564 0.00095 0.00000 -0.00188 -0.00188 2.03376 R10 2.02651 0.00246 0.00000 -0.00361 -0.00361 2.02290 R11 4.23882 -0.01661 0.00000 -0.02799 -0.02785 4.21096 R12 2.02600 0.00013 0.00000 0.00040 0.00040 2.02639 R13 2.02752 0.00006 0.00000 -0.00088 -0.00088 2.02664 R14 2.63115 -0.00328 0.00000 -0.05189 -0.05091 2.58025 R15 2.02830 -0.00003 0.00000 -0.00127 -0.00127 2.02703 R16 2.02585 0.00022 0.00000 0.00080 0.00080 2.02666 A1 2.02195 -0.00014 0.00000 -0.00304 0.00064 2.02259 A2 2.05942 -0.00221 0.00000 -0.01102 -0.00726 2.05216 A3 2.19499 0.00228 0.00000 0.01086 0.00287 2.19785 A4 2.02019 0.00023 0.00000 -0.00006 0.00368 2.02387 A5 2.19610 0.00213 0.00000 0.00867 0.00043 2.19652 A6 2.05953 -0.00242 0.00000 -0.01184 -0.00789 2.05164 A7 2.00425 0.00486 0.00000 0.09333 0.09397 2.09822 A8 2.06152 0.00478 0.00000 0.02233 0.00308 2.06460 A9 2.05642 -0.01090 0.00000 -0.11565 -0.12877 1.92764 A10 1.89198 0.00133 0.00000 0.05398 0.05054 1.94252 A11 1.32131 0.00493 0.00000 0.05227 0.06243 1.38374 A12 1.99194 -0.00310 0.00000 -0.05905 -0.06627 1.92567 A13 2.05960 0.00446 0.00000 0.02387 0.00495 2.06455 A14 1.99634 0.00516 0.00000 0.09515 0.09562 2.09197 A15 2.06896 -0.01066 0.00000 -0.11496 -0.12827 1.94070 A16 1.88527 0.00159 0.00000 0.05584 0.05215 1.93742 A17 1.98379 -0.00305 0.00000 -0.05854 -0.06514 1.91865 A18 1.33629 0.00479 0.00000 0.04758 0.05758 1.39387 A19 1.59660 -0.00278 0.00000 -0.02363 -0.02182 1.57478 A20 1.70291 -0.00476 0.00000 -0.06763 -0.06537 1.63754 A21 1.92995 0.00375 0.00000 0.01704 0.01269 1.94264 A22 1.99037 0.00048 0.00000 0.00984 0.00760 1.99797 A23 2.05611 -0.00071 0.00000 -0.01179 -0.01146 2.04465 A24 2.07787 0.00218 0.00000 0.04274 0.04262 2.12049 A25 1.94051 0.00376 0.00000 0.01142 0.00661 1.94712 A26 1.70009 -0.00483 0.00000 -0.06262 -0.06009 1.64000 A27 1.60001 -0.00248 0.00000 -0.01969 -0.01781 1.58221 A28 2.07541 0.00222 0.00000 0.04231 0.04221 2.11763 A29 2.05526 -0.00095 0.00000 -0.01444 -0.01410 2.04116 A30 1.98667 0.00058 0.00000 0.01226 0.01033 1.99700 D1 0.00105 -0.00007 0.00000 0.00016 -0.00003 0.00102 D2 -3.00702 0.00075 0.00000 0.03020 0.03112 -2.97590 D3 3.01426 -0.00095 0.00000 -0.03076 -0.03206 2.98220 D4 0.00619 -0.00014 0.00000 -0.00071 -0.00091 0.00527 D5 -2.25277 -0.00847 0.00000 -0.19981 -0.20532 -2.45809 D6 0.01473 0.00388 0.00000 0.00823 0.01026 0.02498 D7 2.52304 -0.01217 0.00000 -0.25991 -0.25620 2.26684 D8 1.01969 -0.00771 0.00000 -0.16887 -0.17334 0.84635 D9 -2.99600 0.00464 0.00000 0.03917 0.04223 -2.95377 D10 -0.48769 -0.01141 0.00000 -0.22896 -0.22422 -0.71191 D11 2.99064 -0.00453 0.00000 -0.03269 -0.03609 2.95454 D12 -1.04572 0.00777 0.00000 0.17548 0.18001 -0.86571 D13 0.48118 0.01173 0.00000 0.23387 0.22884 0.71002 D14 -0.01473 -0.00389 0.00000 -0.00288 -0.00530 -0.02004 D15 2.23210 0.00841 0.00000 0.20528 0.21079 2.44289 D16 -2.52419 0.01237 0.00000 0.26368 0.25963 -2.26456 D17 2.52788 0.00843 0.00000 0.17124 0.16525 2.69313 D18 -1.75709 0.00805 0.00000 0.17146 0.16632 -1.59077 D19 0.42407 0.00953 0.00000 0.19055 0.18462 0.60869 D20 0.59352 -0.00016 0.00000 0.03274 0.03257 0.62609 D21 2.59173 -0.00054 0.00000 0.03296 0.03365 2.62538 D22 -1.51029 0.00093 0.00000 0.05206 0.05195 -1.45834 D23 -1.22257 -0.00406 0.00000 -0.05665 -0.05220 -1.27476 D24 0.77564 -0.00444 0.00000 -0.05643 -0.05112 0.72452 D25 2.95681 -0.00297 0.00000 -0.03733 -0.03282 2.92399 D26 -0.40830 -0.00977 0.00000 -0.19681 -0.19103 -0.59933 D27 1.77297 -0.00831 0.00000 -0.17832 -0.17312 1.59985 D28 -2.51547 -0.00855 0.00000 -0.17466 -0.16887 -2.68434 D29 -2.94392 0.00304 0.00000 0.02882 0.02426 -2.91967 D30 -0.76265 0.00450 0.00000 0.04731 0.04217 -0.72048 D31 1.23210 0.00426 0.00000 0.05097 0.04641 1.27851 D32 1.52350 -0.00100 0.00000 -0.05927 -0.05916 1.46434 D33 -2.57841 0.00046 0.00000 -0.04078 -0.04125 -2.61967 D34 -0.58367 0.00022 0.00000 -0.03712 -0.03701 -0.62067 D35 -0.00798 -0.00012 0.00000 0.00181 0.00183 -0.00615 D36 -1.95995 0.00196 0.00000 0.04817 0.04923 -1.91071 D37 1.80452 -0.00133 0.00000 -0.02311 -0.02352 1.78100 D38 -1.80999 0.00133 0.00000 0.02639 0.02678 -1.78321 D39 2.52123 0.00342 0.00000 0.07275 0.07419 2.59542 D40 0.00251 0.00013 0.00000 0.00147 0.00143 0.00394 D41 1.94131 -0.00216 0.00000 -0.04691 -0.04788 1.89342 D42 -0.01066 -0.00008 0.00000 -0.00055 -0.00048 -0.01113 D43 -2.52938 -0.00337 0.00000 -0.07183 -0.07324 -2.60261 Item Value Threshold Converged? Maximum Force 0.017641 0.000450 NO RMS Force 0.005613 0.000300 NO Maximum Displacement 0.388687 0.001800 NO RMS Displacement 0.118993 0.001200 NO Predicted change in Energy=-3.232527D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128829 1.399589 -0.696738 2 1 0 0.698195 2.184399 -1.165337 3 6 0 0.129291 1.396509 0.694176 4 1 0 0.697803 2.179311 1.167102 5 6 0 -0.373516 0.407975 -1.505322 6 1 0 -1.349808 0.010014 -1.325786 7 1 0 -0.155908 0.449369 -2.558218 8 6 0 -0.367413 0.398417 1.496647 9 1 0 -0.150475 0.435483 2.550124 10 1 0 -1.350248 0.012467 1.320607 11 6 0 0.146430 -1.619129 -0.678596 12 1 0 -0.707170 -2.043198 -1.169923 13 1 0 1.060492 -1.690954 -1.234910 14 6 0 0.140867 -1.614371 0.686793 15 1 0 1.051311 -1.692603 1.248546 16 1 0 -0.716670 -2.039227 1.170836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076890 0.000000 3 C 1.390917 2.098145 0.000000 4 H 2.098951 2.332445 1.076869 0.000000 5 C 1.374575 2.102341 2.463291 3.380415 0.000000 6 H 2.124380 2.991324 2.861878 3.887551 1.069464 7 H 2.109289 2.383263 3.399482 4.195179 1.075944 8 C 2.461613 3.378079 1.373631 2.101160 3.001990 9 H 3.398473 4.193280 2.108644 2.381861 4.061668 10 H 2.860325 3.885014 2.120618 2.985514 3.016009 11 C 3.018823 3.874041 3.313437 4.258962 2.250105 12 H 3.574294 4.455070 4.000764 5.026452 2.496410 13 H 3.272472 3.892873 3.757783 4.569480 2.556365 14 C 3.316362 4.262823 3.010911 3.864311 3.026523 15 H 3.767857 4.580684 3.271094 3.888871 3.745176 16 H 4.003517 5.029768 3.570313 4.449361 3.642578 6 7 8 9 10 6 H 0.000000 7 H 1.771248 0.000000 8 C 3.013649 4.060697 0.000000 9 H 4.079473 5.108364 1.076220 0.000000 10 H 2.646394 4.081987 1.070472 1.769212 0.000000 11 C 2.304711 2.811240 3.011014 3.838517 2.983113 12 H 2.157071 2.905880 3.631461 4.504722 3.292726 13 H 2.951456 2.794951 3.723679 4.507178 3.904353 14 C 2.985166 3.857097 2.228346 2.785460 2.296028 15 H 3.910429 4.531762 2.539034 2.768961 2.946173 16 H 3.291408 4.518119 2.483997 2.889153 2.152510 11 12 13 14 15 11 C 0.000000 12 H 1.072320 0.000000 13 H 1.072452 1.803587 0.000000 14 C 1.365409 2.085774 2.131787 0.000000 15 H 2.130277 3.010675 2.483473 1.072657 0.000000 16 H 2.083704 2.340781 3.011181 1.072460 1.803315 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 -1.409104 0.674822 0.179244 2 1 0 -2.199330 1.130705 0.751436 3 6 0 -1.384871 -0.715883 0.177866 4 1 0 -2.158775 -1.201385 0.747960 5 6 0 -0.431330 1.499035 -0.324829 6 1 0 -0.033458 1.326815 -1.302475 7 1 0 -0.488113 2.550901 -0.105720 8 6 0 -0.376105 -1.502447 -0.322705 9 1 0 -0.396532 -2.556641 -0.107049 10 1 0 0.004332 -1.319306 -1.306390 11 6 0 1.609579 0.702576 0.188312 12 1 0 2.023702 1.201383 -0.665833 13 1 0 1.675529 1.258754 1.102899 14 6 0 1.625569 -0.662719 0.180966 15 1 0 1.714918 -1.224375 1.090445 16 1 0 2.055301 -1.139151 -0.678402 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4281410 3.3764229 2.1070869 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3687318797 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\diels_alder_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000198 0.001803 -0.000686 Ang= -0.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723797. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.582660291 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004102083 0.001090361 0.000418279 2 1 0.005762890 -0.004735842 0.000430947 3 6 0.005667564 0.001863330 -0.001270206 4 1 0.006006434 -0.004712478 -0.000699056 5 6 -0.020002942 0.001441003 0.000778130 6 1 0.000072403 -0.002309270 0.006200623 7 1 0.004503708 -0.002440777 0.000219627 8 6 -0.022760673 0.000873758 0.000869143 9 1 0.004724222 -0.002379642 -0.000350117 10 1 0.000513963 -0.002418470 -0.006151247 11 6 0.004490228 0.001346417 -0.015067880 12 1 0.000272117 0.001461040 -0.003242587 13 1 0.000789573 0.004292597 0.001435782 14 6 0.004762986 0.000718121 0.014420705 15 1 0.000784520 0.004383995 -0.001385353 16 1 0.000310925 0.001525857 0.003393211 ------------------------------------------------------------------- Cartesian Forces: Max 0.022760673 RMS 0.006096778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011260395 RMS 0.003404668 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 --- -0.06509 -0.00044 0.00417 0.00562 0.00643 Eigenvalues --- 0.01759 0.01812 0.02129 0.02152 0.02825 Eigenvalues --- 0.03358 0.04466 0.04683 0.04792 0.05459 Eigenvalues --- 0.06370 0.06411 0.08213 0.08298 0.08793 Eigenvalues --- 0.08895 0.10714 0.11817 0.12234 0.12796 Eigenvalues --- 0.13367 0.16144 0.20940 0.22238 0.37479 Eigenvalues --- 0.38140 0.39202 0.39487 0.40012 0.40281 Eigenvalues --- 0.40448 0.40525 0.40735 0.40850 0.41086 Eigenvalues --- 0.41997 0.47431 Eigenvectors required to have negative eigenvalues: R11 R8 D15 D5 D12 1 0.58269 0.55208 0.22242 -0.20431 0.20156 D8 A18 A11 D39 D43 1 -0.18453 -0.17419 -0.16527 0.12884 -0.10809 RFO step: Lambda0=3.163896599D-04 Lambda=-2.32763004D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.813 Iteration 1 RMS(Cart)= 0.11750725 RMS(Int)= 0.01754933 Iteration 2 RMS(Cart)= 0.02208056 RMS(Int)= 0.00373509 Iteration 3 RMS(Cart)= 0.00034762 RMS(Int)= 0.00372589 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00372588 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00372588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03503 -0.00059 0.00000 -0.00250 -0.00250 2.03252 R2 2.62845 -0.00243 0.00000 -0.00467 -0.00607 2.62239 R3 2.59757 0.00004 0.00000 -0.01499 -0.01663 2.58094 R4 2.03499 -0.00056 0.00000 -0.00255 -0.00255 2.03244 R5 2.59579 0.00188 0.00000 -0.00102 -0.00091 2.59488 R6 2.02099 0.00183 0.00000 0.00327 0.00327 2.02427 R7 2.03324 0.00060 0.00000 -0.00160 -0.00160 2.03164 R8 4.25208 -0.00718 0.00000 -0.06283 -0.06386 4.18822 R9 2.03376 0.00053 0.00000 -0.00090 -0.00090 2.03286 R10 2.02290 0.00141 0.00000 0.00446 0.00446 2.02736 R11 4.21096 -0.00653 0.00000 -0.13837 -0.13639 4.07457 R12 2.02639 0.00069 0.00000 0.00236 0.00236 2.02875 R13 2.02664 -0.00036 0.00000 -0.00258 -0.00258 2.02406 R14 2.58025 0.01126 0.00000 0.11377 0.11520 2.69545 R15 2.02703 -0.00038 0.00000 -0.00174 -0.00174 2.02529 R16 2.02666 0.00068 0.00000 0.00229 0.00229 2.02895 A1 2.02259 0.00023 0.00000 0.02982 0.03502 2.05761 A2 2.05216 -0.00146 0.00000 0.00823 0.01389 2.06605 A3 2.19785 0.00113 0.00000 -0.03792 -0.04920 2.14866 A4 2.02387 0.00002 0.00000 0.02804 0.03245 2.05632 A5 2.19652 0.00104 0.00000 -0.03648 -0.04597 2.15055 A6 2.05164 -0.00115 0.00000 0.00750 0.01218 2.06382 A7 2.09822 0.00173 0.00000 0.03560 0.03397 2.13219 A8 2.06460 0.00088 0.00000 0.01623 0.00945 2.07405 A9 1.92764 -0.00524 0.00000 -0.08829 -0.10240 1.82524 A10 1.94252 0.00143 0.00000 0.03794 0.03643 1.97896 A11 1.38374 0.00433 0.00000 0.03485 0.03967 1.42341 A12 1.92567 -0.00390 0.00000 -0.06402 -0.05998 1.86569 A13 2.06455 0.00104 0.00000 0.00480 -0.00267 2.06188 A14 2.09197 0.00191 0.00000 0.03088 0.03106 2.12302 A15 1.94070 -0.00592 0.00000 -0.06280 -0.07170 1.86900 A16 1.93742 0.00148 0.00000 0.03662 0.03764 1.97505 A17 1.91865 -0.00358 0.00000 -0.08343 -0.08315 1.83550 A18 1.39387 0.00436 0.00000 0.06344 0.06613 1.45999 A19 1.57478 -0.00078 0.00000 0.00482 0.00817 1.58295 A20 1.63754 -0.00155 0.00000 0.02234 0.02585 1.66339 A21 1.94264 -0.00040 0.00000 -0.04649 -0.05659 1.88604 A22 1.99797 -0.00015 0.00000 0.03341 0.03263 2.03060 A23 2.04465 0.00027 0.00000 -0.01055 -0.00988 2.03477 A24 2.12049 0.00122 0.00000 -0.00849 -0.00762 2.11287 A25 1.94712 -0.00035 0.00000 -0.00744 -0.01440 1.93272 A26 1.64000 -0.00146 0.00000 -0.03052 -0.02745 1.61256 A27 1.58221 -0.00107 0.00000 0.03098 0.03324 1.61544 A28 2.11763 0.00115 0.00000 -0.00311 -0.00317 2.11446 A29 2.04116 0.00049 0.00000 -0.01389 -0.01291 2.02825 A30 1.99700 -0.00020 0.00000 0.02429 0.02414 2.02114 D1 0.00102 -0.00005 0.00000 -0.00706 -0.00668 -0.00566 D2 -2.97590 0.00072 0.00000 -0.00153 0.00108 -2.97483 D3 2.98220 -0.00095 0.00000 -0.00473 -0.00697 2.97523 D4 0.00527 -0.00017 0.00000 0.00081 0.00079 0.00606 D5 -2.45809 -0.00567 0.00000 -0.22769 -0.23140 -2.68949 D6 0.02498 0.00148 0.00000 -0.06692 -0.06469 -0.03971 D7 2.26684 -0.00853 0.00000 -0.23198 -0.22825 2.03859 D8 0.84635 -0.00491 0.00000 -0.23173 -0.23281 0.61354 D9 -2.95377 0.00224 0.00000 -0.07096 -0.06610 -3.01986 D10 -0.71191 -0.00777 0.00000 -0.23602 -0.22966 -0.94157 D11 2.95454 -0.00233 0.00000 0.02397 0.02090 2.97545 D12 -0.86571 0.00520 0.00000 0.15134 0.15134 -0.71438 D13 0.71002 0.00785 0.00000 0.20446 0.19994 0.90996 D14 -0.02004 -0.00165 0.00000 0.02794 0.02701 0.00698 D15 2.44289 0.00589 0.00000 0.15532 0.15745 2.60034 D16 -2.26456 0.00853 0.00000 0.20844 0.20605 -2.05851 D17 2.69313 0.00545 0.00000 0.25439 0.25150 2.94463 D18 -1.59077 0.00519 0.00000 0.28904 0.28624 -1.30453 D19 0.60869 0.00560 0.00000 0.27424 0.27051 0.87921 D20 0.62609 0.00214 0.00000 0.20401 0.20382 0.82991 D21 2.62538 0.00188 0.00000 0.23865 0.23856 2.86394 D22 -1.45834 0.00228 0.00000 0.22385 0.22283 -1.23551 D23 -1.27476 -0.00109 0.00000 0.14738 0.15026 -1.12450 D24 0.72452 -0.00135 0.00000 0.18203 0.18501 0.90953 D25 2.92399 -0.00095 0.00000 0.16723 0.16927 3.09326 D26 -0.59933 -0.00563 0.00000 -0.10088 -0.09737 -0.69670 D27 1.59985 -0.00523 0.00000 -0.12364 -0.11997 1.47988 D28 -2.68434 -0.00559 0.00000 -0.09810 -0.09484 -2.77918 D29 -2.91967 0.00111 0.00000 0.01866 0.01555 -2.90411 D30 -0.72048 0.00150 0.00000 -0.00410 -0.00705 -0.72753 D31 1.27851 0.00115 0.00000 0.02144 0.01809 1.29659 D32 1.46434 -0.00211 0.00000 -0.04626 -0.04574 1.41860 D33 -2.61967 -0.00172 0.00000 -0.06903 -0.06833 -2.68800 D34 -0.62067 -0.00207 0.00000 -0.04348 -0.04320 -0.66388 D35 -0.00615 0.00019 0.00000 -0.09617 -0.09529 -0.10144 D36 -1.91071 0.00168 0.00000 -0.04783 -0.04635 -1.95707 D37 1.78100 -0.00109 0.00000 -0.06960 -0.06972 1.71128 D38 -1.78321 0.00126 0.00000 -0.06862 -0.06746 -1.85067 D39 2.59542 0.00274 0.00000 -0.02028 -0.01853 2.57689 D40 0.00394 -0.00002 0.00000 -0.04205 -0.04189 -0.03795 D41 1.89342 -0.00143 0.00000 -0.10808 -0.10894 1.78448 D42 -0.01113 0.00005 0.00000 -0.05974 -0.06001 -0.07115 D43 -2.60261 -0.00272 0.00000 -0.08151 -0.08338 -2.68599 Item Value Threshold Converged? Maximum Force 0.011260 0.000450 NO RMS Force 0.003405 0.000300 NO Maximum Displacement 0.441041 0.001800 NO RMS Displacement 0.135642 0.001200 NO Predicted change in Energy=-2.060964D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175607 1.339553 -0.705987 2 1 0 0.841458 2.011357 -1.218005 3 6 0 0.198801 1.334707 0.681518 4 1 0 0.885667 1.999602 1.174344 5 6 0 -0.508842 0.416330 -1.443911 6 1 0 -1.444571 0.007624 -1.120130 7 1 0 -0.389297 0.414646 -2.512339 8 6 0 -0.457750 0.398327 1.441566 9 1 0 -0.261211 0.374847 2.498942 10 1 0 -1.442974 0.057859 1.187819 11 6 0 0.227395 -1.541163 -0.710285 12 1 0 -0.556497 -2.049100 -1.239492 13 1 0 1.175071 -1.482629 -1.205976 14 6 0 0.140358 -1.541044 0.713428 15 1 0 1.022010 -1.547652 1.322747 16 1 0 -0.723215 -2.019215 1.135763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075565 0.000000 3 C 1.387707 2.116376 0.000000 4 H 2.115536 2.392785 1.075521 0.000000 5 C 1.365776 2.102012 2.421079 3.362538 0.000000 6 H 2.137879 3.041455 2.776285 3.829177 1.071197 7 H 2.106532 2.395734 3.375365 4.210611 1.075096 8 C 2.428792 3.370923 1.373150 2.107192 2.885985 9 H 3.375358 4.208294 2.106175 2.389502 3.950840 10 H 2.801615 3.850035 2.140586 3.032015 2.815512 11 C 2.881186 3.640777 3.195084 4.064747 2.216311 12 H 3.507645 4.294421 3.963698 4.929343 2.474349 13 H 3.035397 3.509898 3.528898 4.227956 2.549161 14 C 3.211513 4.103842 2.876521 3.647478 2.984440 15 H 3.628790 4.376593 3.065427 3.552974 3.722248 16 H 3.934622 4.922797 3.507883 4.329074 3.554230 6 7 8 9 10 6 H 0.000000 7 H 1.793743 0.000000 8 C 2.772859 3.954530 0.000000 9 H 3.825295 5.013076 1.075744 0.000000 10 H 2.308497 3.863767 1.072833 1.793346 0.000000 11 C 2.315639 2.730000 2.976829 3.769479 2.991622 12 H 2.243443 2.778154 3.631490 4.465267 3.334210 13 H 3.015086 2.784508 3.635049 4.386291 3.867495 14 C 2.876162 3.809308 2.156172 2.649520 2.299669 15 H 3.804018 4.533242 2.447579 2.593472 2.944829 16 H 3.117288 4.398162 2.451224 2.793429 2.198864 11 12 13 14 15 11 C 0.000000 12 H 1.073567 0.000000 13 H 1.071086 1.822180 0.000000 14 C 1.426371 2.134859 2.181319 0.000000 15 H 2.182813 3.050935 2.534185 1.071739 0.000000 16 H 2.130748 2.381286 3.061887 1.073673 1.817456 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 -1.364682 0.640174 0.235068 2 1 0 -2.055280 1.118197 0.906937 3 6 0 -1.295634 -0.745700 0.252816 4 1 0 -1.932806 -1.271199 0.941735 5 6 0 -0.480764 1.422433 -0.452030 6 1 0 -0.063337 1.121269 -1.391455 7 1 0 -0.527673 2.489358 -0.328327 8 6 0 -0.329237 -1.459298 -0.412312 9 1 0 -0.255747 -2.515166 -0.220047 10 1 0 -0.006946 -1.186527 -1.398566 11 6 0 1.513029 0.777354 0.269562 12 1 0 1.991134 1.332295 -0.515296 13 1 0 1.437531 1.266376 1.219500 14 6 0 1.578106 -0.644520 0.176970 15 1 0 1.618292 -1.256073 1.056181 16 1 0 2.069920 -1.041185 -0.691103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4240755 3.5686880 2.2635887 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8803939191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\diels_alder_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.000144 0.000241 -0.015416 Ang= -1.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723958. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.597622239 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0024 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 0.004694266 0.010529444 0.012168921 2 1 0.001877720 -0.002120143 0.000751567 3 6 0.004882163 0.007430106 -0.009010923 4 1 0.002711740 -0.002810051 -0.000843530 5 6 -0.007521536 -0.020976234 -0.003349409 6 1 -0.001371410 0.005058304 0.002430646 7 1 0.001055847 -0.002143941 -0.000092056 8 6 -0.008587800 -0.014668016 0.001303280 9 1 -0.000313364 -0.001343002 0.000031743 10 1 -0.000194272 0.004053958 -0.002810786 11 6 -0.005425687 0.010408983 0.028089128 12 1 0.002555788 -0.000490956 -0.002528740 13 1 0.000172003 0.000030791 0.001726442 14 6 0.002149180 0.009706308 -0.027541469 15 1 0.000925986 -0.000794286 -0.002803135 16 1 0.002389376 -0.001871266 0.002478323 ------------------------------------------------------------------- Cartesian Forces: Max 0.028089128 RMS 0.008106792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030340627 RMS 0.004321714 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 --- -0.06417 -0.00093 0.00458 0.00522 0.00611 Eigenvalues --- 0.01734 0.01849 0.02125 0.02256 0.02815 Eigenvalues --- 0.03382 0.04485 0.04642 0.04807 0.05616 Eigenvalues --- 0.06163 0.06269 0.07315 0.07756 0.08429 Eigenvalues --- 0.08609 0.10170 0.11218 0.12099 0.12507 Eigenvalues --- 0.12910 0.15795 0.20086 0.23228 0.37443 Eigenvalues --- 0.37694 0.39046 0.39558 0.40011 0.40256 Eigenvalues --- 0.40446 0.40484 0.40750 0.40845 0.41096 Eigenvalues --- 0.41478 0.47076 Eigenvectors required to have negative eigenvalues: R11 R8 D15 D12 A18 1 -0.59981 -0.55758 -0.20773 -0.18842 0.18100 D5 A11 D8 D39 R14 1 0.17625 0.16936 0.15613 -0.13412 0.09980 RFO step: Lambda0=2.124722523D-03 Lambda=-1.56105640D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.10471880 RMS(Int)= 0.00551876 Iteration 2 RMS(Cart)= 0.00667355 RMS(Int)= 0.00170030 Iteration 3 RMS(Cart)= 0.00002282 RMS(Int)= 0.00170018 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00170018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03252 -0.00052 0.00000 -0.00283 -0.00283 2.02969 R2 2.62239 -0.00897 0.00000 0.00369 0.00233 2.62472 R3 2.58094 0.01117 0.00000 0.02044 0.02013 2.60107 R4 2.03244 -0.00039 0.00000 -0.00241 -0.00241 2.03003 R5 2.59488 0.00721 0.00000 0.00614 0.00510 2.59998 R6 2.02427 0.00000 0.00000 0.00375 0.00375 2.02802 R7 2.03164 0.00021 0.00000 0.00088 0.00088 2.03251 R8 4.18822 -0.00982 0.00000 -0.10999 -0.10889 4.07933 R9 2.03286 0.00000 0.00000 0.00042 0.00042 2.03328 R10 2.02736 -0.00044 0.00000 -0.00344 -0.00344 2.02393 R11 4.07457 -0.00626 0.00000 0.12869 0.12847 4.20305 R12 2.02875 -0.00039 0.00000 0.00145 0.00145 2.03020 R13 2.02406 -0.00065 0.00000 0.00026 0.00026 2.02432 R14 2.69545 -0.03034 0.00000 -0.17197 -0.17060 2.52485 R15 2.02529 -0.00083 0.00000 -0.00146 -0.00146 2.02384 R16 2.02895 -0.00011 0.00000 0.00187 0.00187 2.03082 A1 2.05761 0.00023 0.00000 0.02900 0.02999 2.08760 A2 2.06605 0.00101 0.00000 0.01526 0.01640 2.08245 A3 2.14866 -0.00157 0.00000 -0.04800 -0.05092 2.09774 A4 2.05632 0.00045 0.00000 0.02569 0.02674 2.08305 A5 2.15055 -0.00174 0.00000 -0.06217 -0.06547 2.08507 A6 2.06382 0.00094 0.00000 0.03440 0.03621 2.10004 A7 2.13219 -0.00095 0.00000 -0.01826 -0.01747 2.11472 A8 2.07405 0.00089 0.00000 0.01933 0.01860 2.09266 A9 1.82524 -0.00540 0.00000 -0.04075 -0.04579 1.77945 A10 1.97896 0.00038 0.00000 0.01508 0.01512 1.99407 A11 1.42341 0.00579 0.00000 0.02924 0.02935 1.45276 A12 1.86569 -0.00046 0.00000 -0.02152 -0.01796 1.84772 A13 2.06188 0.00022 0.00000 0.03236 0.03184 2.09373 A14 2.12302 -0.00019 0.00000 -0.00546 -0.00674 2.11628 A15 1.86900 -0.00518 0.00000 -0.06329 -0.06712 1.80188 A16 1.97505 0.00037 0.00000 0.00935 0.00893 1.98399 A17 1.83550 -0.00001 0.00000 0.00663 0.01118 1.84668 A18 1.45999 0.00514 0.00000 -0.01293 -0.01455 1.44545 A19 1.58295 -0.00168 0.00000 -0.00825 -0.00663 1.57632 A20 1.66339 -0.00144 0.00000 -0.03055 -0.02957 1.63382 A21 1.88604 0.00435 0.00000 0.01375 0.01003 1.89607 A22 2.03060 -0.00033 0.00000 -0.04177 -0.04237 1.98823 A23 2.03477 -0.00022 0.00000 0.03324 0.03260 2.06738 A24 2.11287 -0.00016 0.00000 0.01736 0.01858 2.13145 A25 1.93272 0.00323 0.00000 -0.03258 -0.03653 1.89619 A26 1.61256 -0.00062 0.00000 -0.01391 -0.01122 1.60134 A27 1.61544 -0.00040 0.00000 0.01127 0.01272 1.62816 A28 2.11446 -0.00014 0.00000 0.02272 0.02315 2.13761 A29 2.02825 -0.00102 0.00000 0.01990 0.01964 2.04789 A30 2.02114 -0.00002 0.00000 -0.02651 -0.02695 1.99420 D1 -0.00566 0.00004 0.00000 -0.02125 -0.02182 -0.02747 D2 -2.97483 0.00231 0.00000 -0.01087 -0.00954 -2.98437 D3 2.97523 -0.00231 0.00000 -0.04689 -0.05002 2.92521 D4 0.00606 -0.00004 0.00000 -0.03651 -0.03774 -0.03168 D5 -2.68949 -0.00012 0.00000 -0.13212 -0.13326 -2.82275 D6 -0.03971 0.00075 0.00000 -0.08971 -0.08903 -0.12874 D7 2.03859 -0.00349 0.00000 -0.13739 -0.13633 1.90226 D8 0.61354 0.00232 0.00000 -0.10752 -0.10635 0.50719 D9 -3.01986 0.00318 0.00000 -0.06511 -0.06212 -3.08198 D10 -0.94157 -0.00106 0.00000 -0.11279 -0.10942 -1.05098 D11 2.97545 -0.00229 0.00000 0.08542 0.08206 3.05751 D12 -0.71438 -0.00135 0.00000 0.16288 0.16127 -0.55311 D13 0.90996 0.00160 0.00000 0.10511 0.10029 1.01025 D14 0.00698 0.00004 0.00000 0.09670 0.09547 0.10244 D15 2.60034 0.00098 0.00000 0.17416 0.17467 2.77501 D16 -2.05851 0.00393 0.00000 0.11639 0.11370 -1.94481 D17 2.94463 0.00295 0.00000 0.20551 0.20583 -3.13272 D18 -1.30453 0.00235 0.00000 0.16074 0.16131 -1.14322 D19 0.87921 0.00299 0.00000 0.17048 0.17148 1.05068 D20 0.82991 0.00261 0.00000 0.21745 0.21739 1.04731 D21 2.86394 0.00200 0.00000 0.17268 0.17287 3.03681 D22 -1.23551 0.00265 0.00000 0.18242 0.18304 -1.05247 D23 -1.12450 0.00064 0.00000 0.19305 0.19352 -0.93097 D24 0.90953 0.00004 0.00000 0.14828 0.14900 1.05852 D25 3.09326 0.00068 0.00000 0.15802 0.15917 -3.03075 D26 -0.69670 -0.00396 0.00000 -0.06419 -0.06565 -0.76235 D27 1.47988 -0.00341 0.00000 -0.05588 -0.05607 1.42382 D28 -2.77918 -0.00351 0.00000 -0.08269 -0.08312 -2.86229 D29 -2.90411 -0.00129 0.00000 -0.07080 -0.07232 -2.97644 D30 -0.72753 -0.00074 0.00000 -0.06249 -0.06274 -0.79027 D31 1.29659 -0.00084 0.00000 -0.08929 -0.08979 1.20680 D32 1.41860 -0.00295 0.00000 -0.07723 -0.07779 1.34081 D33 -2.68800 -0.00240 0.00000 -0.06892 -0.06821 -2.75621 D34 -0.66388 -0.00249 0.00000 -0.09573 -0.09526 -0.75914 D35 -0.10144 -0.00024 0.00000 -0.06182 -0.06056 -0.16200 D36 -1.95707 -0.00174 0.00000 -0.03259 -0.03146 -1.98852 D37 1.71128 0.00070 0.00000 -0.05737 -0.05753 1.65375 D38 -1.85067 -0.00060 0.00000 -0.07377 -0.07266 -1.92333 D39 2.57689 -0.00210 0.00000 -0.04454 -0.04355 2.53334 D40 -0.03795 0.00033 0.00000 -0.06933 -0.06963 -0.10758 D41 1.78448 0.00104 0.00000 -0.08158 -0.08122 1.70326 D42 -0.07115 -0.00046 0.00000 -0.05234 -0.05211 -0.12326 D43 -2.68599 0.00197 0.00000 -0.07713 -0.07819 -2.76418 Item Value Threshold Converged? Maximum Force 0.030341 0.000450 NO RMS Force 0.004322 0.000300 NO Maximum Displacement 0.405444 0.001800 NO RMS Displacement 0.107266 0.001200 NO Predicted change in Energy=-1.073988D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212510 1.308205 -0.703710 2 1 0 0.917347 1.890783 -1.267115 3 6 0 0.260019 1.327786 0.684281 4 1 0 1.018983 1.906730 1.177033 5 6 0 -0.574727 0.386921 -1.356437 6 1 0 -1.469428 0.002272 -0.905579 7 1 0 -0.565939 0.339640 -2.430920 8 6 0 -0.514314 0.444383 1.400500 9 1 0 -0.426529 0.399188 2.471925 10 1 0 -1.463911 0.112906 1.032449 11 6 0 0.266171 -1.481396 -0.676565 12 1 0 -0.442120 -2.024604 -1.274436 13 1 0 1.205956 -1.313157 -1.162384 14 6 0 0.154601 -1.540929 0.653531 15 1 0 1.006233 -1.534945 1.302884 16 1 0 -0.702843 -2.049733 1.054542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074066 0.000000 3 C 1.388942 2.134711 0.000000 4 H 2.132094 2.446312 1.074247 0.000000 5 C 1.376430 2.120345 2.397198 3.356814 0.000000 6 H 2.138955 3.064944 2.697338 3.762502 1.073182 7 H 2.127759 2.441439 3.370923 4.240881 1.075559 8 C 2.387920 3.355278 1.375849 2.130585 2.758197 9 H 3.364423 4.243970 2.128219 2.457424 3.831249 10 H 2.693209 3.757557 2.137543 3.066508 2.563690 11 C 2.790249 3.484877 3.121449 3.934711 2.158690 12 H 3.444108 4.144690 3.945642 4.857973 2.416559 13 H 2.840573 3.218617 3.358504 3.984408 2.469566 14 C 3.156425 4.005909 2.870816 3.592710 2.878974 15 H 3.569303 4.283505 3.022373 3.443999 3.642114 16 H 3.899368 4.852090 3.531549 4.316630 3.430235 6 7 8 9 10 6 H 0.000000 7 H 1.804655 0.000000 8 C 2.534898 3.833199 0.000000 9 H 3.557065 4.905189 1.075965 0.000000 10 H 1.941191 3.585065 1.071015 1.797278 0.000000 11 C 2.294781 2.662018 2.938024 3.732214 2.907870 12 H 2.302095 2.634850 3.640933 4.462088 3.306769 13 H 2.992321 2.735057 3.551993 4.336512 3.738868 14 C 2.729425 3.683688 2.224157 2.721824 2.344851 15 H 3.656398 4.463977 2.497866 2.675880 2.981637 16 H 2.939464 4.228037 2.525044 2.842981 2.292753 11 12 13 14 15 11 C 0.000000 12 H 1.074336 0.000000 13 H 1.071224 1.798573 0.000000 14 C 1.336094 2.075348 2.110634 0.000000 15 H 2.113949 2.996676 2.483270 1.070968 0.000000 16 H 2.063668 2.343660 3.016757 1.074664 1.802116 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 -1.268121 0.756081 0.266572 2 1 0 -1.822450 1.343005 0.974991 3 6 0 -1.343562 -0.629951 0.315369 4 1 0 -1.936652 -1.098436 1.078765 5 6 0 -0.326699 1.370528 -0.527619 6 1 0 0.033095 0.903971 -1.424610 7 1 0 -0.235883 2.442219 -0.520054 8 6 0 -0.495338 -1.381786 -0.464517 9 1 0 -0.492956 -2.454114 -0.376161 10 1 0 -0.155892 -1.027982 -1.416711 11 6 0 1.518400 0.616003 0.300779 12 1 0 2.080396 1.190995 -0.411783 13 1 0 1.376565 1.108751 1.241312 14 6 0 1.523235 -0.715473 0.189900 15 1 0 1.496929 -1.363586 1.042092 16 1 0 2.009360 -1.137232 -0.670742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5967335 3.6083321 2.3911564 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9442220615 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\diels_alder_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999040 0.003616 -0.000365 0.043647 Ang= 5.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724168. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.598687600 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0013 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 -0.004886525 -0.002063549 -0.005808682 2 1 0.000365355 -0.000774726 0.000162294 3 6 -0.006451750 -0.005694795 0.003364617 4 1 -0.000518749 -0.001316928 0.000712908 5 6 -0.000108073 0.002777766 -0.001849164 6 1 0.000019512 0.006144778 -0.003388657 7 1 0.001774640 -0.001553162 0.000795427 8 6 0.002991271 0.002583464 0.006049140 9 1 0.002011601 -0.001593847 -0.001112699 10 1 0.000482370 0.003207523 0.000276346 11 6 0.005778302 -0.001396653 -0.047462364 12 1 -0.000521290 0.001947228 -0.002420002 13 1 0.001506397 -0.001050915 0.002343598 14 6 -0.003764868 -0.005512131 0.045600847 15 1 0.000847794 0.004078636 -0.001102010 16 1 0.000474012 0.000217311 0.003838401 ------------------------------------------------------------------- Cartesian Forces: Max 0.047462364 RMS 0.009949995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047774488 RMS 0.005763668 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 --- -0.06498 -0.00651 0.00452 0.00529 0.00724 Eigenvalues --- 0.01718 0.01775 0.02115 0.02209 0.02812 Eigenvalues --- 0.03540 0.04436 0.04600 0.04786 0.05996 Eigenvalues --- 0.06066 0.06207 0.06976 0.07410 0.08562 Eigenvalues --- 0.08609 0.09965 0.10780 0.12007 0.12356 Eigenvalues --- 0.12632 0.15676 0.19645 0.27385 0.37025 Eigenvalues --- 0.37907 0.38986 0.39970 0.40011 0.40399 Eigenvalues --- 0.40443 0.40503 0.40838 0.40968 0.41199 Eigenvalues --- 0.41617 0.46950 Eigenvectors required to have negative eigenvalues: R11 R8 D15 D12 A18 1 0.60378 0.55326 0.21920 0.19934 -0.18101 D5 A11 D8 D39 D43 1 -0.18047 -0.16347 -0.15843 0.13027 -0.10271 RFO step: Lambda0=8.579319392D-05 Lambda=-1.49116391D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.762 Iteration 1 RMS(Cart)= 0.07568156 RMS(Int)= 0.00436639 Iteration 2 RMS(Cart)= 0.00479984 RMS(Int)= 0.00076711 Iteration 3 RMS(Cart)= 0.00001561 RMS(Int)= 0.00076695 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02969 -0.00027 0.00000 -0.00080 -0.00080 2.02889 R2 2.62472 0.00999 0.00000 0.00494 0.00478 2.62950 R3 2.60107 -0.00375 0.00000 0.00018 -0.00048 2.60059 R4 2.03003 -0.00075 0.00000 -0.00118 -0.00118 2.02885 R5 2.59998 -0.00402 0.00000 -0.01205 -0.01155 2.58843 R6 2.02802 -0.00364 0.00000 -0.00675 -0.00675 2.02127 R7 2.03251 -0.00071 0.00000 -0.00342 -0.00342 2.02909 R8 4.07933 0.00375 0.00000 -0.03269 -0.03272 4.04661 R9 2.03328 -0.00088 0.00000 -0.00561 -0.00561 2.02767 R10 2.02393 -0.00152 0.00000 -0.00439 -0.00439 2.01954 R11 4.20305 -0.00095 0.00000 0.07109 0.07129 4.27434 R12 2.03020 0.00071 0.00000 0.00041 0.00041 2.03061 R13 2.02432 0.00009 0.00000 -0.00005 -0.00005 2.02427 R14 2.52485 0.04777 0.00000 0.19655 0.19658 2.72143 R15 2.02384 0.00003 0.00000 -0.00202 -0.00202 2.02181 R16 2.03082 0.00095 0.00000 0.00011 0.00011 2.03093 A1 2.08760 -0.00247 0.00000 -0.01195 -0.01151 2.07609 A2 2.08245 -0.00231 0.00000 -0.00741 -0.00713 2.07532 A3 2.09774 0.00470 0.00000 0.01247 0.01094 2.10867 A4 2.08305 -0.00311 0.00000 -0.00892 -0.00914 2.07392 A5 2.08507 0.00885 0.00000 0.01759 0.01739 2.10247 A6 2.10004 -0.00576 0.00000 -0.01383 -0.01384 2.08620 A7 2.11472 -0.00263 0.00000 -0.00359 -0.00259 2.11213 A8 2.09266 0.00299 0.00000 0.00215 0.00085 2.09351 A9 1.77945 -0.00476 0.00000 -0.05660 -0.05872 1.72073 A10 1.99407 -0.00073 0.00000 0.00651 0.00684 2.00092 A11 1.45276 0.00630 0.00000 0.07993 0.08091 1.53367 A12 1.84772 -0.00076 0.00000 -0.02655 -0.02682 1.82090 A13 2.09373 0.00254 0.00000 0.02866 0.02820 2.12193 A14 2.11628 -0.00238 0.00000 -0.02476 -0.02504 2.09125 A15 1.80188 -0.00393 0.00000 -0.04439 -0.04379 1.75810 A16 1.98399 0.00016 0.00000 0.01169 0.01171 1.99570 A17 1.84668 -0.00088 0.00000 0.00430 0.00465 1.85133 A18 1.44545 0.00403 0.00000 0.00276 0.00154 1.44699 A19 1.57632 -0.00086 0.00000 0.02357 0.02267 1.59898 A20 1.63382 0.00193 0.00000 0.01638 0.01532 1.64914 A21 1.89607 -0.00131 0.00000 -0.00797 -0.00947 1.88660 A22 1.98823 0.00006 0.00000 0.01016 0.01010 1.99833 A23 2.06738 0.00447 0.00000 0.07001 0.07043 2.13780 A24 2.13145 -0.00430 0.00000 -0.09097 -0.09107 2.04037 A25 1.89619 -0.00164 0.00000 -0.03833 -0.04006 1.85613 A26 1.60134 0.00029 0.00000 -0.01007 -0.01381 1.58753 A27 1.62816 -0.00095 0.00000 0.03624 0.03687 1.66503 A28 2.13761 -0.00321 0.00000 -0.07349 -0.07453 2.06308 A29 2.04789 0.00481 0.00000 0.06523 0.06598 2.11386 A30 1.99420 -0.00053 0.00000 0.01745 0.01784 2.01204 D1 -0.02747 0.00044 0.00000 -0.01514 -0.01546 -0.04293 D2 -2.98437 0.00120 0.00000 0.01781 0.01751 -2.96685 D3 2.92521 -0.00024 0.00000 -0.05780 -0.05834 2.86687 D4 -0.03168 0.00052 0.00000 -0.02485 -0.02537 -0.05705 D5 -2.82275 0.00192 0.00000 -0.04038 -0.04085 -2.86360 D6 -0.12874 0.00080 0.00000 -0.02562 -0.02571 -0.15445 D7 1.90226 -0.00215 0.00000 -0.10038 -0.10051 1.80175 D8 0.50719 0.00262 0.00000 0.00266 0.00249 0.50968 D9 -3.08198 0.00151 0.00000 0.01742 0.01763 -3.06436 D10 -1.05098 -0.00145 0.00000 -0.05734 -0.05718 -1.10816 D11 3.05751 -0.00147 0.00000 0.03289 0.03266 3.09017 D12 -0.55311 -0.00062 0.00000 0.07474 0.07424 -0.47887 D13 1.01025 0.00126 0.00000 0.04545 0.04542 1.05567 D14 0.10244 -0.00101 0.00000 0.06560 0.06533 0.16777 D15 2.77501 -0.00016 0.00000 0.10745 0.10691 2.88192 D16 -1.94481 0.00172 0.00000 0.07815 0.07809 -1.86672 D17 -3.13272 -0.00066 0.00000 0.17530 0.17393 -2.95879 D18 -1.14322 -0.00059 0.00000 0.18773 0.18678 -0.95644 D19 1.05068 -0.00486 0.00000 0.09240 0.09093 1.14161 D20 1.04731 0.00086 0.00000 0.16418 0.16426 1.21157 D21 3.03681 0.00092 0.00000 0.17661 0.17711 -3.06927 D22 -1.05247 -0.00334 0.00000 0.08128 0.08126 -0.97121 D23 -0.93097 -0.00002 0.00000 0.13659 0.13700 -0.79398 D24 1.05852 0.00005 0.00000 0.14902 0.14985 1.20838 D25 -3.03075 -0.00421 0.00000 0.05369 0.05400 -2.97675 D26 -0.76235 0.00436 0.00000 0.04643 0.04593 -0.71642 D27 1.42382 0.00053 0.00000 -0.04870 -0.04868 1.37513 D28 -2.86229 -0.00004 0.00000 -0.02980 -0.02980 -2.89209 D29 -2.97644 0.00394 0.00000 0.03465 0.03410 -2.94234 D30 -0.79027 0.00011 0.00000 -0.06047 -0.06052 -0.85079 D31 1.20680 -0.00045 0.00000 -0.04158 -0.04163 1.16517 D32 1.34081 0.00274 0.00000 0.02188 0.02158 1.36239 D33 -2.75621 -0.00109 0.00000 -0.07324 -0.07303 -2.82924 D34 -0.75914 -0.00166 0.00000 -0.05435 -0.05414 -0.81328 D35 -0.16200 0.00018 0.00000 -0.08062 -0.08019 -0.24219 D36 -1.98852 0.00268 0.00000 -0.00115 -0.00252 -1.99104 D37 1.65375 0.00030 0.00000 -0.02886 -0.02925 1.62450 D38 -1.92333 0.00004 0.00000 -0.13588 -0.13533 -2.05865 D39 2.53334 0.00254 0.00000 -0.05641 -0.05766 2.47568 D40 -0.10758 0.00016 0.00000 -0.08411 -0.08439 -0.19197 D41 1.70326 -0.00063 0.00000 -0.11477 -0.11357 1.58969 D42 -0.12326 0.00187 0.00000 -0.03530 -0.03590 -0.15916 D43 -2.76418 -0.00051 0.00000 -0.06300 -0.06263 -2.82681 Item Value Threshold Converged? Maximum Force 0.047774 0.000450 NO RMS Force 0.005764 0.000300 NO Maximum Displacement 0.285165 0.001800 NO RMS Displacement 0.076077 0.001200 NO Predicted change in Energy=-1.001974D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196438 1.267037 -0.712465 2 1 0 0.942408 1.787454 -1.282903 3 6 0 0.273163 1.290161 0.676695 4 1 0 1.099269 1.794602 1.141191 5 6 0 -0.637975 0.383264 -1.357874 6 1 0 -1.540031 0.040028 -0.896845 7 1 0 -0.634096 0.327993 -2.430191 8 6 0 -0.531633 0.477361 1.430251 9 1 0 -0.455093 0.446535 2.500071 10 1 0 -1.479052 0.164716 1.047163 11 6 0 0.284283 -1.444366 -0.729622 12 1 0 -0.302834 -2.015276 -1.425339 13 1 0 1.257458 -1.174217 -1.086570 14 6 0 0.122201 -1.559913 0.696673 15 1 0 0.997901 -1.519602 1.310029 16 1 0 -0.710397 -2.091730 1.119736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073641 0.000000 3 C 1.391469 2.129604 0.000000 4 H 2.128254 2.429174 1.073623 0.000000 5 C 1.376174 2.115416 2.406679 3.354879 0.000000 6 H 2.134215 3.060236 2.706757 3.768026 1.069609 7 H 2.126541 2.435501 3.376630 4.232052 1.073748 8 C 2.396853 3.354153 1.369739 2.116250 2.791738 9 H 3.379069 4.249938 2.136999 2.465741 3.862795 10 H 2.668084 3.731750 2.115214 3.051738 2.557220 11 C 2.712880 3.344235 3.074978 3.828192 2.141375 12 H 3.395738 4.003957 3.959322 4.802929 2.422780 13 H 2.688018 2.984845 3.186079 3.715081 2.468201 14 C 3.159561 3.974459 2.854139 3.522076 2.928304 15 H 3.535277 4.202737 2.970038 3.320049 3.662607 16 H 3.932000 4.853093 3.549770 4.287065 3.502768 6 7 8 9 10 6 H 0.000000 7 H 1.804104 0.000000 8 C 2.573617 3.864689 0.000000 9 H 3.589064 4.934935 1.072998 0.000000 10 H 1.948957 3.582263 1.068694 1.799682 0.000000 11 C 2.357862 2.622329 3.003965 3.814853 2.975813 12 H 2.456468 2.571064 3.797365 4.636005 3.499874 13 H 3.055542 2.764042 3.501849 4.292280 3.719415 14 C 2.803949 3.730075 2.261884 2.758867 2.379328 15 H 3.707268 4.479539 2.518291 2.719024 3.006879 16 H 3.049473 4.296844 2.593956 2.900569 2.384879 11 12 13 14 15 11 C 0.000000 12 H 1.074554 0.000000 13 H 1.071197 1.804621 0.000000 14 C 1.440118 2.211548 2.148843 0.000000 15 H 2.162195 3.069176 2.435231 1.069897 0.000000 16 H 2.197406 2.578635 3.095492 1.074724 1.811580 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 -1.207640 0.793485 0.275831 2 1 0 -1.676208 1.395207 1.031529 3 6 0 -1.320433 -0.591334 0.351607 4 1 0 -1.839496 -1.023536 1.186137 5 6 0 -0.298405 1.381367 -0.573604 6 1 0 -0.002207 0.900766 -1.482093 7 1 0 -0.172883 2.447746 -0.569671 8 6 0 -0.573209 -1.394816 -0.468306 9 1 0 -0.611241 -2.464518 -0.393368 10 1 0 -0.252989 -1.031017 -1.420785 11 6 0 1.500184 0.632711 0.315260 12 1 0 2.104968 1.290769 -0.281282 13 1 0 1.271343 1.004515 1.293451 14 6 0 1.519068 -0.797740 0.149756 15 1 0 1.454182 -1.409007 1.025439 16 1 0 2.007134 -1.252966 -0.692617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4060354 3.6611204 2.3963559 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5448688613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\diels_alder_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.001355 -0.005992 0.012817 Ang= 1.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.596677705 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000890460 0.004338918 0.005669260 2 1 -0.000287678 0.000878876 -0.000223766 3 6 0.001143713 0.002666951 -0.005905455 4 1 -0.001534075 0.002658647 0.000555243 5 6 0.005649079 -0.010274994 0.000922700 6 1 -0.002637104 0.003377333 -0.002126303 7 1 0.000785285 -0.000345392 -0.000421056 8 6 -0.000027247 -0.014477477 -0.001878393 9 1 0.003538184 -0.001493906 -0.000000240 10 1 -0.003280266 0.003173937 0.002446564 11 6 -0.006303132 0.002895607 0.039111683 12 1 -0.003025908 -0.000697355 0.004855906 13 1 0.000935457 -0.003800588 -0.000345124 14 6 0.003882110 0.010597626 -0.039448427 15 1 0.000067344 0.001415965 0.000540387 16 1 0.000203779 -0.000914150 -0.003752978 ------------------------------------------------------------------- Cartesian Forces: Max 0.039448427 RMS 0.008955727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042949302 RMS 0.005027360 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 --- -0.06461 -0.00560 0.00503 0.00545 0.01053 Eigenvalues --- 0.01724 0.01819 0.02098 0.02208 0.02803 Eigenvalues --- 0.03487 0.04494 0.04598 0.04819 0.05887 Eigenvalues --- 0.05993 0.06144 0.06684 0.07155 0.08528 Eigenvalues --- 0.08574 0.09805 0.10493 0.11930 0.12229 Eigenvalues --- 0.12606 0.15453 0.19530 0.32255 0.36970 Eigenvalues --- 0.38117 0.38981 0.40011 0.40065 0.40438 Eigenvalues --- 0.40451 0.40588 0.40838 0.41035 0.41243 Eigenvalues --- 0.44518 0.46840 Eigenvectors required to have negative eigenvalues: R11 R8 D15 D12 A18 1 -0.58825 -0.56205 -0.19944 -0.18484 0.17898 A11 D5 D8 D39 D38 1 0.17637 0.17039 0.15557 -0.14362 -0.12009 RFO step: Lambda0=6.249396653D-04 Lambda=-9.09199118D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08603938 RMS(Int)= 0.00847370 Iteration 2 RMS(Cart)= 0.00754206 RMS(Int)= 0.00119395 Iteration 3 RMS(Cart)= 0.00006467 RMS(Int)= 0.00119214 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00119214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02889 0.00035 0.00000 0.00111 0.00111 2.02999 R2 2.62950 -0.00503 0.00000 -0.00103 -0.00090 2.62860 R3 2.60059 0.00320 0.00000 -0.00794 -0.00782 2.59277 R4 2.02885 0.00031 0.00000 0.00136 0.00136 2.03021 R5 2.58843 0.00386 0.00000 -0.00504 -0.00504 2.58339 R6 2.02127 0.00022 0.00000 -0.00030 -0.00030 2.02097 R7 2.02909 0.00044 0.00000 0.00118 0.00118 2.03027 R8 4.04661 -0.00270 0.00000 0.08685 0.08617 4.13278 R9 2.02767 0.00030 0.00000 0.00157 0.00157 2.02925 R10 2.01954 0.00110 0.00000 0.00033 0.00033 2.01987 R11 4.27434 -0.00703 0.00000 -0.05897 -0.05839 4.21595 R12 2.03061 -0.00112 0.00000 -0.00080 -0.00080 2.02982 R13 2.02427 0.00001 0.00000 -0.00060 -0.00060 2.02367 R14 2.72143 -0.04295 0.00000 -0.07276 -0.07287 2.64856 R15 2.02181 0.00042 0.00000 0.00091 0.00091 2.02272 R16 2.03093 -0.00118 0.00000 0.00025 0.00025 2.03118 A1 2.07609 0.00092 0.00000 -0.01377 -0.01391 2.06218 A2 2.07532 0.00210 0.00000 -0.00352 -0.00350 2.07181 A3 2.10867 -0.00347 0.00000 0.02128 0.02096 2.12963 A4 2.07392 0.00039 0.00000 -0.01215 -0.01227 2.06165 A5 2.10247 -0.00187 0.00000 0.02757 0.02729 2.12975 A6 2.08620 0.00103 0.00000 -0.01319 -0.01299 2.07322 A7 2.11213 -0.00075 0.00000 0.02002 0.02081 2.13294 A8 2.09351 -0.00003 0.00000 -0.01672 -0.01652 2.07699 A9 1.72073 0.00147 0.00000 0.02493 0.02037 1.74110 A10 2.00092 -0.00029 0.00000 0.00012 -0.00029 2.00063 A11 1.53367 0.00008 0.00000 -0.02562 -0.02505 1.50862 A12 1.82090 0.00090 0.00000 -0.00655 -0.00368 1.81722 A13 2.12193 -0.00093 0.00000 -0.04354 -0.04423 2.07770 A14 2.09125 0.00062 0.00000 0.04631 0.04621 2.13746 A15 1.75810 -0.00048 0.00000 -0.00325 -0.00419 1.75390 A16 1.99570 -0.00003 0.00000 0.00136 0.00200 1.99771 A17 1.85133 0.00058 0.00000 -0.03092 -0.03109 1.82024 A18 1.44699 0.00105 0.00000 0.04021 0.03877 1.48575 A19 1.59898 0.00041 0.00000 -0.02058 -0.01771 1.58128 A20 1.64914 -0.00037 0.00000 -0.02854 -0.02809 1.62106 A21 1.88660 0.00294 0.00000 0.02431 0.01933 1.90592 A22 1.99833 0.00168 0.00000 0.00236 0.00167 2.00000 A23 2.13780 -0.00359 0.00000 -0.04105 -0.04104 2.09677 A24 2.04037 0.00052 0.00000 0.04921 0.05037 2.09074 A25 1.85613 0.00551 0.00000 0.04509 0.04104 1.89717 A26 1.58753 -0.00180 0.00000 0.01068 0.01119 1.59872 A27 1.66503 -0.00196 0.00000 -0.04499 -0.04399 1.62104 A28 2.06308 0.00054 0.00000 0.03605 0.03540 2.09848 A29 2.11386 -0.00281 0.00000 -0.03285 -0.03179 2.08207 A30 2.01204 0.00147 0.00000 -0.00818 -0.00829 2.00375 D1 -0.04293 0.00070 0.00000 0.02793 0.02792 -0.01502 D2 -2.96685 0.00291 0.00000 0.01806 0.01873 -2.94812 D3 2.86687 -0.00127 0.00000 0.04701 0.04561 2.91248 D4 -0.05705 0.00093 0.00000 0.03714 0.03642 -0.02062 D5 -2.86360 0.00290 0.00000 0.05849 0.05761 -2.80599 D6 -0.15445 -0.00004 0.00000 0.06756 0.06823 -0.08622 D7 1.80175 0.00204 0.00000 0.06996 0.07083 1.87258 D8 0.50968 0.00502 0.00000 0.04075 0.04116 0.55084 D9 -3.06436 0.00208 0.00000 0.04982 0.05178 -3.01258 D10 -1.10816 0.00416 0.00000 0.05222 0.05438 -1.05378 D11 3.09017 -0.00400 0.00000 -0.08630 -0.08670 3.00347 D12 -0.47887 -0.00495 0.00000 -0.07429 -0.07533 -0.55420 D13 1.05567 -0.00389 0.00000 -0.02146 -0.02364 1.03203 D14 0.16777 -0.00170 0.00000 -0.09642 -0.09608 0.07169 D15 2.88192 -0.00265 0.00000 -0.08440 -0.08471 2.79721 D16 -1.86672 -0.00159 0.00000 -0.03158 -0.03301 -1.89974 D17 -2.95879 -0.00264 0.00000 -0.21949 -0.21895 3.10544 D18 -0.95644 -0.00094 0.00000 -0.22107 -0.22012 -1.17656 D19 1.14161 0.00030 0.00000 -0.17275 -0.17184 0.96977 D20 1.21157 -0.00196 0.00000 -0.23699 -0.23689 0.97467 D21 -3.06927 -0.00026 0.00000 -0.23858 -0.23807 2.97585 D22 -0.97121 0.00098 0.00000 -0.19026 -0.18979 -1.16100 D23 -0.79398 -0.00175 0.00000 -0.22983 -0.22995 -1.02393 D24 1.20838 -0.00005 0.00000 -0.23142 -0.23112 0.97725 D25 -2.97675 0.00119 0.00000 -0.18309 -0.18284 3.12359 D26 -0.71642 -0.00135 0.00000 -0.08776 -0.08805 -0.80447 D27 1.37513 -0.00037 0.00000 -0.03742 -0.03688 1.33826 D28 -2.89209 0.00078 0.00000 -0.04731 -0.04677 -2.93886 D29 -2.94234 -0.00032 0.00000 -0.02232 -0.02330 -2.96564 D30 -0.85079 0.00067 0.00000 0.02803 0.02788 -0.82291 D31 1.16517 0.00182 0.00000 0.01813 0.01798 1.18315 D32 1.36239 -0.00055 0.00000 -0.03454 -0.03494 1.32745 D33 -2.82924 0.00043 0.00000 0.01581 0.01624 -2.81300 D34 -0.81328 0.00159 0.00000 0.00591 0.00634 -0.80694 D35 -0.24219 0.00136 0.00000 0.14481 0.14674 -0.09545 D36 -1.99104 0.00001 0.00000 0.09080 0.09129 -1.89975 D37 1.62450 0.00146 0.00000 0.10418 0.10424 1.72874 D38 -2.05865 0.00044 0.00000 0.17370 0.17571 -1.88295 D39 2.47568 -0.00090 0.00000 0.11969 0.12026 2.59594 D40 -0.19197 0.00055 0.00000 0.13306 0.13321 -0.05876 D41 1.58969 0.00296 0.00000 0.14828 0.14938 1.73907 D42 -0.15916 0.00161 0.00000 0.09427 0.09393 -0.06523 D43 -2.82681 0.00307 0.00000 0.10764 0.10688 -2.71993 Item Value Threshold Converged? Maximum Force 0.042949 0.000450 NO RMS Force 0.005027 0.000300 NO Maximum Displacement 0.326151 0.001800 NO RMS Displacement 0.090037 0.001200 NO Predicted change in Energy=-7.193180D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198119 1.284393 -0.700340 2 1 0 0.954202 1.839351 -1.224097 3 6 0 0.223557 1.291831 0.690402 4 1 0 1.006761 1.840864 1.179651 5 6 0 -0.588245 0.411408 -1.408869 6 1 0 -1.528454 0.061626 -1.038219 7 1 0 -0.482619 0.364490 -2.477008 8 6 0 -0.551081 0.445897 1.434188 9 1 0 -0.402081 0.401184 2.496691 10 1 0 -1.512491 0.111909 1.107662 11 6 0 0.240148 -1.486998 -0.706964 12 1 0 -0.475426 -2.029977 -1.295936 13 1 0 1.179959 -1.318120 -1.191748 14 6 0 0.176054 -1.528559 0.692511 15 1 0 1.070448 -1.451946 1.275520 16 1 0 -0.626843 -2.063303 1.166558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074227 0.000000 3 C 1.390995 2.121068 0.000000 4 H 2.120832 2.404323 1.074342 0.000000 5 C 1.372036 2.110049 2.416838 3.359736 0.000000 6 H 2.142516 3.059157 2.751559 3.809456 1.069450 7 H 2.113333 2.410281 3.375075 4.215340 1.074374 8 C 2.412589 3.357689 1.367072 2.106560 2.843510 9 H 3.370654 4.213324 2.108875 2.406681 3.910008 10 H 2.751322 3.808639 2.140136 3.056321 2.697566 11 C 2.771717 3.441206 3.110434 3.901497 2.186972 12 H 3.434158 4.125614 3.933005 4.827921 2.446598 13 H 2.824635 3.165696 3.356939 3.953822 2.482932 14 C 3.138983 3.952432 2.820791 3.504339 2.960307 15 H 3.486048 4.134517 2.930512 3.294821 3.664600 16 H 3.920834 4.842070 3.493827 4.232181 3.571905 6 7 8 9 10 6 H 0.000000 7 H 1.804332 0.000000 8 C 2.686210 3.912643 0.000000 9 H 3.725535 4.974487 1.073831 0.000000 10 H 2.146530 3.738221 1.068867 1.801691 0.000000 11 C 2.374009 2.661476 2.991096 3.773737 2.986823 12 H 2.355863 2.669916 3.686361 4.505546 3.382375 13 H 3.043480 2.692068 3.606078 4.366170 3.818580 14 C 2.903354 3.750111 2.230983 2.704295 2.390537 15 H 3.794547 4.448924 2.501268 2.663398 3.024135 16 H 3.192064 4.380702 2.524570 2.809532 2.349338 11 12 13 14 15 11 C 0.000000 12 H 1.074132 0.000000 13 H 1.070879 1.804964 0.000000 14 C 1.401558 2.151689 2.145354 0.000000 15 H 2.149621 3.055525 2.473321 1.070379 0.000000 16 H 2.143335 2.467370 3.062914 1.074856 1.807326 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 -1.249509 0.740394 0.285032 2 1 0 -1.769843 1.280751 1.053946 3 6 0 -1.300480 -0.649436 0.310305 4 1 0 -1.846408 -1.121790 1.105953 5 6 0 -0.372995 1.421646 -0.521258 6 1 0 -0.057099 1.041006 -1.469438 7 1 0 -0.289765 2.487656 -0.416497 8 6 0 -0.496807 -1.418922 -0.483979 9 1 0 -0.482380 -2.482454 -0.336313 10 1 0 -0.175063 -1.102215 -1.452821 11 6 0 1.520924 0.659073 0.262580 12 1 0 2.065539 1.231226 -0.465291 13 1 0 1.389404 1.148052 1.206182 14 6 0 1.516556 -0.740952 0.197204 15 1 0 1.442292 -1.322111 1.092999 16 1 0 2.017182 -1.230937 -0.618029 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3814821 3.6606131 2.3607104 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2988736686 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\diels_alder_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 -0.003161 -0.000551 -0.017510 Ang= -2.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724153. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601986666 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002117910 0.003679067 0.001380096 2 1 0.000308682 -0.000445808 -0.000415121 3 6 -0.000621577 0.004624280 -0.003643514 4 1 0.000082646 -0.000124352 0.000257876 5 6 0.004820848 -0.003544095 0.000619055 6 1 -0.001209408 0.002186429 0.001432827 7 1 -0.000602745 -0.001008211 -0.000313654 8 6 0.003032679 -0.007472313 0.002206117 9 1 -0.000538650 -0.001165877 0.000709018 10 1 -0.001271961 0.001749485 -0.002235992 11 6 -0.001464260 0.000129525 0.018064832 12 1 -0.000823617 -0.000188349 0.001861010 13 1 0.000707400 -0.000885750 0.001208757 14 6 -0.001112660 0.000600608 -0.019162717 15 1 0.000630886 0.001659422 -0.001008313 16 1 0.000179646 0.000205939 -0.000960277 ------------------------------------------------------------------- Cartesian Forces: Max 0.019162717 RMS 0.004312315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021143619 RMS 0.002545231 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 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06463 0.00202 0.00531 0.00558 0.00984 Eigenvalues --- 0.01720 0.01869 0.02075 0.02134 0.02808 Eigenvalues --- 0.03427 0.04454 0.04610 0.04806 0.05919 Eigenvalues --- 0.05993 0.06024 0.06723 0.07070 0.08475 Eigenvalues --- 0.08561 0.09956 0.10619 0.11959 0.12253 Eigenvalues --- 0.12683 0.15455 0.19537 0.33772 0.37122 Eigenvalues --- 0.38177 0.38996 0.40011 0.40070 0.40443 Eigenvalues --- 0.40458 0.40612 0.40840 0.41050 0.41292 Eigenvalues --- 0.46809 0.47868 Eigenvectors required to have negative eigenvalues: R11 R8 D15 D12 A18 1 -0.58706 -0.56411 -0.20128 -0.18335 0.17964 A11 D5 D8 D39 D38 1 0.17383 0.17306 0.15508 -0.14443 -0.11215 RFO step: Lambda0=2.225574303D-06 Lambda=-2.86954076D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05375586 RMS(Int)= 0.00127824 Iteration 2 RMS(Cart)= 0.00147754 RMS(Int)= 0.00034326 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00034326 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 0.00019 0.00000 -0.00059 -0.00059 2.02940 R2 2.62860 -0.00270 0.00000 0.00535 0.00564 2.63424 R3 2.59277 -0.00014 0.00000 -0.00074 -0.00097 2.59180 R4 2.03021 0.00011 0.00000 -0.00087 -0.00087 2.02934 R5 2.58339 0.00312 0.00000 0.00815 0.00867 2.59206 R6 2.02097 0.00084 0.00000 0.00257 0.00257 2.02353 R7 2.03027 0.00030 0.00000 0.00059 0.00059 2.03087 R8 4.13278 0.00018 0.00000 0.07850 0.07817 4.21094 R9 2.02925 0.00068 0.00000 0.00159 0.00159 2.03084 R10 2.01987 0.00128 0.00000 0.00940 0.00940 2.02927 R11 4.21595 -0.00220 0.00000 -0.19124 -0.19109 4.02486 R12 2.02982 -0.00038 0.00000 -0.00109 -0.00109 2.02872 R13 2.02367 -0.00007 0.00000 -0.00047 -0.00047 2.02319 R14 2.64856 -0.02114 0.00000 -0.04652 -0.04682 2.60174 R15 2.02272 0.00010 0.00000 0.00111 0.00111 2.02383 R16 2.03118 -0.00066 0.00000 -0.00183 -0.00183 2.02935 A1 2.06218 0.00137 0.00000 0.00961 0.00939 2.07157 A2 2.07181 0.00090 0.00000 0.01059 0.01044 2.08225 A3 2.12963 -0.00260 0.00000 -0.02437 -0.02424 2.10539 A4 2.06165 0.00105 0.00000 0.01575 0.01503 2.07667 A5 2.12975 -0.00215 0.00000 -0.01668 -0.01592 2.11384 A6 2.07322 0.00078 0.00000 -0.00578 -0.00647 2.06674 A7 2.13294 -0.00096 0.00000 -0.00554 -0.00562 2.12732 A8 2.07699 -0.00009 0.00000 0.00914 0.00934 2.08633 A9 1.74110 0.00268 0.00000 0.01331 0.01310 1.75420 A10 2.00063 0.00041 0.00000 -0.00052 -0.00064 1.99998 A11 1.50862 -0.00069 0.00000 -0.01114 -0.01115 1.49747 A12 1.81722 -0.00065 0.00000 -0.01256 -0.01245 1.80477 A13 2.07770 0.00025 0.00000 0.01414 0.01339 2.09110 A14 2.13746 -0.00116 0.00000 -0.03814 -0.03828 2.09918 A15 1.75390 0.00172 0.00000 0.05201 0.05243 1.80634 A16 1.99771 0.00055 0.00000 0.00596 0.00564 2.00335 A17 1.82024 -0.00037 0.00000 -0.01334 -0.01409 1.80615 A18 1.48575 -0.00069 0.00000 -0.00167 -0.00068 1.48507 A19 1.58128 0.00063 0.00000 0.02026 0.02042 1.60169 A20 1.62106 0.00007 0.00000 -0.00597 -0.00541 1.61565 A21 1.90592 0.00051 0.00000 -0.01151 -0.01266 1.89327 A22 2.00000 0.00106 0.00000 0.01868 0.01864 2.01864 A23 2.09677 -0.00205 0.00000 -0.00845 -0.00818 2.08859 A24 2.09074 0.00052 0.00000 -0.00948 -0.00962 2.08113 A25 1.89717 0.00212 0.00000 0.01711 0.01641 1.91358 A26 1.59872 -0.00084 0.00000 -0.01733 -0.01730 1.58142 A27 1.62104 -0.00101 0.00000 0.00454 0.00479 1.62583 A28 2.09848 0.00025 0.00000 -0.01919 -0.01882 2.07966 A29 2.08207 -0.00128 0.00000 0.01398 0.01367 2.09575 A30 2.00375 0.00091 0.00000 0.00286 0.00285 2.00660 D1 -0.01502 0.00024 0.00000 0.02366 0.02362 0.00861 D2 -2.94812 0.00194 0.00000 0.06142 0.06168 -2.88644 D3 2.91248 -0.00145 0.00000 0.00263 0.00264 2.91512 D4 -0.02062 0.00025 0.00000 0.04039 0.04069 0.02007 D5 -2.80599 0.00114 0.00000 0.00262 0.00261 -2.80337 D6 -0.08622 -0.00052 0.00000 0.01115 0.01118 -0.07504 D7 1.87258 0.00045 0.00000 0.00856 0.00879 1.88137 D8 0.55084 0.00279 0.00000 0.02390 0.02388 0.57472 D9 -3.01258 0.00113 0.00000 0.03244 0.03245 -2.98013 D10 -1.05378 0.00210 0.00000 0.02985 0.03006 -1.02372 D11 3.00347 -0.00139 0.00000 0.02636 0.02665 3.03012 D12 -0.55420 -0.00226 0.00000 -0.02272 -0.02215 -0.57635 D13 1.03203 -0.00222 0.00000 0.00107 0.00057 1.03260 D14 0.07169 0.00029 0.00000 0.06190 0.06201 0.13370 D15 2.79721 -0.00058 0.00000 0.01282 0.01321 2.81042 D16 -1.89974 -0.00053 0.00000 0.03661 0.03592 -1.86381 D17 3.10544 -0.00087 0.00000 -0.05416 -0.05434 3.05110 D18 -1.17656 0.00024 0.00000 -0.03443 -0.03463 -1.21120 D19 0.96977 0.00098 0.00000 -0.05080 -0.05095 0.91882 D20 0.97467 0.00013 0.00000 -0.04717 -0.04716 0.92751 D21 2.97585 0.00123 0.00000 -0.02744 -0.02745 2.94840 D22 -1.16100 0.00197 0.00000 -0.04381 -0.04377 -1.20477 D23 -1.02393 -0.00009 0.00000 -0.04329 -0.04339 -1.06732 D24 0.97725 0.00101 0.00000 -0.02356 -0.02368 0.95358 D25 3.12359 0.00175 0.00000 -0.03993 -0.04000 3.08359 D26 -0.80447 -0.00061 0.00000 -0.05827 -0.05869 -0.86316 D27 1.33826 -0.00016 0.00000 -0.08208 -0.08248 1.25578 D28 -2.93886 0.00064 0.00000 -0.08015 -0.08056 -3.01942 D29 -2.96564 -0.00148 0.00000 -0.09104 -0.09110 -3.05674 D30 -0.82291 -0.00103 0.00000 -0.11485 -0.11489 -0.93780 D31 1.18315 -0.00023 0.00000 -0.11292 -0.11297 1.07018 D32 1.32745 -0.00187 0.00000 -0.09652 -0.09651 1.23094 D33 -2.81300 -0.00142 0.00000 -0.12033 -0.12030 -2.93331 D34 -0.80694 -0.00062 0.00000 -0.11841 -0.11838 -0.92532 D35 -0.09545 0.00061 0.00000 0.06424 0.06357 -0.03189 D36 -1.89975 0.00009 0.00000 0.08370 0.08344 -1.81631 D37 1.72874 0.00013 0.00000 0.08824 0.08790 1.81664 D38 -1.88295 0.00047 0.00000 0.05066 0.05043 -1.83252 D39 2.59594 -0.00005 0.00000 0.07012 0.07030 2.66625 D40 -0.05876 0.00000 0.00000 0.07466 0.07476 0.01600 D41 1.73907 0.00130 0.00000 0.04390 0.04346 1.78253 D42 -0.06523 0.00079 0.00000 0.06337 0.06334 -0.00189 D43 -2.71993 0.00083 0.00000 0.06791 0.06780 -2.65213 Item Value Threshold Converged? Maximum Force 0.021144 0.000450 NO RMS Force 0.002545 0.000300 NO Maximum Displacement 0.189109 0.001800 NO RMS Displacement 0.053766 0.001200 NO Predicted change in Energy=-1.738227D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207972 1.316454 -0.703653 2 1 0 0.975214 1.865168 -1.217019 3 6 0 0.220650 1.292831 0.690071 4 1 0 0.990461 1.829060 1.212629 5 6 0 -0.581288 0.445243 -1.410150 6 1 0 -1.528567 0.111671 -1.038637 7 1 0 -0.469018 0.374280 -2.476599 8 6 0 -0.534155 0.386674 1.390503 9 1 0 -0.431549 0.317656 2.458036 10 1 0 -1.483383 0.061901 1.007590 11 6 0 0.208615 -1.504997 -0.676597 12 1 0 -0.540441 -2.050265 -1.218924 13 1 0 1.142623 -1.371913 -1.182721 14 6 0 0.182413 -1.496390 0.699911 15 1 0 1.097844 -1.358369 1.238338 16 1 0 -0.575382 -2.044951 1.227222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073914 0.000000 3 C 1.393982 2.129303 0.000000 4 H 2.132414 2.429964 1.073880 0.000000 5 C 1.371524 2.115699 2.402590 3.356235 0.000000 6 H 2.139926 3.061943 2.728247 3.789872 1.070808 7 H 2.118808 2.427982 3.368557 4.225739 1.074688 8 C 2.408471 3.356085 1.371661 2.106316 2.801662 9 H 3.376813 4.228452 2.121799 2.420226 3.873185 10 H 2.713473 3.774302 2.125967 3.047096 2.608868 11 C 2.821581 3.498248 3.113803 3.911060 2.228336 12 H 3.487180 4.198551 3.924259 4.827553 2.503158 13 H 2.886243 3.241588 3.385003 4.000885 2.515084 14 C 3.143682 3.950092 2.789500 3.460410 2.967412 15 H 3.423139 4.054011 2.845862 3.189341 3.617594 16 H 3.954866 4.864945 3.473181 4.178521 3.627235 6 7 8 9 10 6 H 0.000000 7 H 1.805365 0.000000 8 C 2.639167 3.867670 0.000000 9 H 3.670504 4.935103 1.074672 0.000000 10 H 2.047331 3.642265 1.073841 1.809851 0.000000 11 C 2.400519 2.689029 2.898797 3.682092 2.855611 12 H 2.383876 2.732264 3.570408 4.374808 3.210568 13 H 3.058927 2.705679 3.539165 4.311354 3.707990 14 C 2.921620 3.743526 2.129863 2.599753 2.301698 15 H 3.774078 4.388381 2.394107 2.575998 2.955190 16 H 3.270123 4.425188 2.437450 2.667865 2.304676 11 12 13 14 15 11 C 0.000000 12 H 1.073555 0.000000 13 H 1.070628 1.814986 0.000000 14 C 1.376784 2.123963 2.117026 0.000000 15 H 2.116413 3.033287 2.421510 1.070965 0.000000 16 H 2.128551 2.446401 3.035185 1.073885 1.808646 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 -1.377426 0.542638 0.289024 2 1 0 -1.971790 0.979844 1.069328 3 6 0 -1.192016 -0.838946 0.283273 4 1 0 -1.653699 -1.429152 1.052510 5 6 0 -0.604665 1.354683 -0.501229 6 1 0 -0.242825 1.035433 -1.457148 7 1 0 -0.656489 2.420783 -0.375931 8 6 0 -0.220778 -1.420535 -0.491262 9 1 0 -0.026954 -2.473925 -0.403389 10 1 0 0.044725 -0.991524 -1.439203 11 6 0 1.427851 0.843704 0.255911 12 1 0 1.896492 1.454353 -0.492423 13 1 0 1.249324 1.320101 1.197940 14 6 0 1.578737 -0.524079 0.211893 15 1 0 1.516310 -1.085442 1.121805 16 1 0 2.174694 -0.975262 -0.559145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4937107 3.6661654 2.3854060 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4323673601 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\diels_alder_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997175 -0.006594 0.004407 -0.074690 Ang= -8.62 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602559609 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000849298 -0.000811782 0.008294211 2 1 -0.000481023 0.000491274 -0.000285827 3 6 0.003231230 0.003391990 -0.004302256 4 1 0.000181191 0.001523962 -0.000893204 5 6 0.004332837 -0.008534102 -0.003434415 6 1 -0.000066731 0.001919837 0.000551798 7 1 -0.000950606 0.000258227 -0.000008433 8 6 -0.006756199 -0.005336415 -0.000650331 9 1 -0.000190704 -0.000414624 -0.000330828 10 1 -0.000258858 0.004344813 0.003293766 11 6 -0.002359128 0.003242447 -0.006450217 12 1 0.000394421 -0.000184253 -0.000679254 13 1 -0.000780588 0.000089844 -0.001489289 14 6 0.004058936 0.003718441 0.006814568 15 1 0.000784399 -0.003649566 0.000079706 16 1 -0.000289879 -0.000050093 -0.000509994 ------------------------------------------------------------------- Cartesian Forces: Max 0.008534102 RMS 0.003160821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006868374 RMS 0.001561704 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06492 -0.00533 0.00524 0.00927 0.01627 Eigenvalues --- 0.01733 0.01870 0.02126 0.02154 0.02967 Eigenvalues --- 0.03493 0.04522 0.04632 0.04868 0.05968 Eigenvalues --- 0.06023 0.06370 0.06873 0.07327 0.08492 Eigenvalues --- 0.08600 0.10107 0.10645 0.11949 0.12409 Eigenvalues --- 0.12727 0.15606 0.19624 0.34294 0.37146 Eigenvalues --- 0.38191 0.39003 0.40011 0.40079 0.40445 Eigenvalues --- 0.40463 0.40618 0.40840 0.41050 0.41304 Eigenvalues --- 0.46913 0.48051 Eigenvectors required to have negative eigenvalues: R11 R8 D15 D12 A18 1 -0.63598 -0.54081 -0.19328 -0.18274 0.18160 D5 A11 D8 D39 D43 1 0.17264 0.16872 0.15784 -0.12371 0.11096 RFO step: Lambda0=3.014912300D-04 Lambda=-6.79554444D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.835 Iteration 1 RMS(Cart)= 0.08139161 RMS(Int)= 0.00351626 Iteration 2 RMS(Cart)= 0.00475864 RMS(Int)= 0.00151055 Iteration 3 RMS(Cart)= 0.00000699 RMS(Int)= 0.00151054 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00151054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02940 0.00004 0.00000 0.00025 0.00025 2.02965 R2 2.63424 -0.00342 0.00000 -0.00254 -0.00093 2.63332 R3 2.59180 0.00239 0.00000 -0.00420 -0.00297 2.58883 R4 2.02934 0.00046 0.00000 0.00120 0.00120 2.03054 R5 2.59206 0.00501 0.00000 0.01039 0.01079 2.60285 R6 2.02353 -0.00035 0.00000 0.00696 0.00696 2.03049 R7 2.03087 -0.00011 0.00000 0.00069 0.00069 2.03156 R8 4.21094 -0.00527 0.00000 -0.17829 -0.17827 4.03267 R9 2.03084 -0.00032 0.00000 0.00043 0.00043 2.03126 R10 2.02927 -0.00226 0.00000 -0.00921 -0.00921 2.02006 R11 4.02486 0.00268 0.00000 0.14498 0.14395 4.16881 R12 2.02872 0.00016 0.00000 -0.00033 -0.00033 2.02839 R13 2.02319 0.00003 0.00000 0.00065 0.00065 2.02384 R14 2.60174 0.00687 0.00000 0.03920 0.03758 2.63933 R15 2.02383 0.00024 0.00000 0.00016 0.00016 2.02399 R16 2.02935 -0.00002 0.00000 0.00018 0.00018 2.02953 A1 2.07157 -0.00088 0.00000 0.01024 0.01022 2.08179 A2 2.08225 -0.00166 0.00000 -0.00659 -0.00655 2.07571 A3 2.10539 0.00262 0.00000 -0.00577 -0.00580 2.09959 A4 2.07667 -0.00143 0.00000 -0.00864 -0.00822 2.06845 A5 2.11384 -0.00056 0.00000 -0.01636 -0.01726 2.09657 A6 2.06674 0.00204 0.00000 0.02746 0.02786 2.09460 A7 2.12732 -0.00190 0.00000 -0.06428 -0.06378 2.06354 A8 2.08633 0.00131 0.00000 0.03541 0.03175 2.11808 A9 1.75420 -0.00018 0.00000 0.11122 0.10977 1.86397 A10 1.99998 0.00007 0.00000 -0.00570 -0.00685 1.99314 A11 1.49747 0.00136 0.00000 -0.04387 -0.04037 1.45710 A12 1.80477 -0.00011 0.00000 0.00227 -0.00190 1.80287 A13 2.09110 0.00050 0.00000 -0.00411 -0.00303 2.08806 A14 2.09918 -0.00040 0.00000 0.02033 0.01969 2.11888 A15 1.80634 -0.00209 0.00000 -0.02881 -0.03156 1.77477 A16 2.00335 -0.00089 0.00000 -0.00875 -0.00902 1.99433 A17 1.80615 0.00043 0.00000 0.01108 0.01205 1.81820 A18 1.48507 0.00358 0.00000 0.00440 0.00568 1.49075 A19 1.60169 -0.00029 0.00000 0.02367 0.02568 1.62738 A20 1.61565 -0.00047 0.00000 -0.03136 -0.02891 1.58674 A21 1.89327 0.00025 0.00000 0.00542 0.00009 1.89336 A22 2.01864 -0.00076 0.00000 0.00033 0.00022 2.01886 A23 2.08859 0.00053 0.00000 -0.01045 -0.00958 2.07901 A24 2.08113 0.00039 0.00000 0.01095 0.01077 2.09190 A25 1.91358 -0.00046 0.00000 -0.01943 -0.02605 1.88752 A26 1.58142 0.00215 0.00000 0.07397 0.07630 1.65772 A27 1.62583 -0.00013 0.00000 -0.03595 -0.03430 1.59153 A28 2.07966 -0.00014 0.00000 0.00316 0.00321 2.08287 A29 2.09575 -0.00045 0.00000 -0.02070 -0.02064 2.07511 A30 2.00660 -0.00009 0.00000 0.01153 0.01182 2.01842 D1 0.00861 -0.00068 0.00000 -0.01259 -0.01260 -0.00399 D2 -2.88644 -0.00120 0.00000 -0.02797 -0.02773 -2.91418 D3 2.91512 -0.00050 0.00000 -0.02363 -0.02355 2.89157 D4 0.02007 -0.00103 0.00000 -0.03901 -0.03868 -0.01861 D5 -2.80337 0.00073 0.00000 0.01867 0.01712 -2.78625 D6 -0.07504 -0.00070 0.00000 -0.08007 -0.08115 -0.15619 D7 1.88137 -0.00039 0.00000 0.01434 0.01719 1.89857 D8 0.57472 0.00045 0.00000 0.02754 0.02580 0.60052 D9 -2.98013 -0.00098 0.00000 -0.07120 -0.07247 -3.05261 D10 -1.02372 -0.00068 0.00000 0.02321 0.02587 -0.99785 D11 3.03012 -0.00042 0.00000 -0.01364 -0.01395 3.01617 D12 -0.57635 -0.00260 0.00000 0.00230 0.00289 -0.57346 D13 1.03260 0.00031 0.00000 -0.00423 -0.00464 1.02796 D14 0.13370 -0.00047 0.00000 -0.02402 -0.02424 0.10946 D15 2.81042 -0.00264 0.00000 -0.00808 -0.00740 2.80302 D16 -1.86381 0.00027 0.00000 -0.01461 -0.01493 -1.87875 D17 3.05110 -0.00097 0.00000 -0.15490 -0.15612 2.89498 D18 -1.21120 -0.00178 0.00000 -0.15480 -0.15631 -1.36751 D19 0.91882 -0.00149 0.00000 -0.15473 -0.15658 0.76225 D20 0.92751 0.00073 0.00000 -0.08505 -0.08455 0.84296 D21 2.94840 -0.00007 0.00000 -0.08495 -0.08475 2.86365 D22 -1.20477 0.00021 0.00000 -0.08488 -0.08501 -1.28978 D23 -1.06732 0.00035 0.00000 -0.06924 -0.06870 -1.13602 D24 0.95358 -0.00045 0.00000 -0.06913 -0.06890 0.88468 D25 3.08359 -0.00017 0.00000 -0.06906 -0.06916 3.01443 D26 -0.86316 -0.00057 0.00000 -0.14408 -0.14261 -1.00576 D27 1.25578 0.00008 0.00000 -0.11371 -0.11298 1.14280 D28 -3.01942 0.00013 0.00000 -0.09864 -0.09861 -3.11804 D29 -3.05674 -0.00036 0.00000 -0.13114 -0.13008 3.09637 D30 -0.93780 0.00030 0.00000 -0.10078 -0.10045 -1.03826 D31 1.07018 0.00034 0.00000 -0.08570 -0.08609 0.98409 D32 1.23094 -0.00025 0.00000 -0.12328 -0.12234 1.10860 D33 -2.93331 0.00041 0.00000 -0.09292 -0.09271 -3.02602 D34 -0.92532 0.00045 0.00000 -0.07784 -0.07835 -1.00367 D35 -0.03189 0.00089 0.00000 0.17174 0.17108 0.13920 D36 -1.81631 -0.00142 0.00000 0.09078 0.09149 -1.72481 D37 1.81664 0.00015 0.00000 0.10117 0.10065 1.91729 D38 -1.83252 0.00083 0.00000 0.14364 0.14367 -1.68885 D39 2.66625 -0.00148 0.00000 0.06268 0.06408 2.73033 D40 0.01600 0.00009 0.00000 0.07307 0.07324 0.08924 D41 1.78253 0.00066 0.00000 0.14160 0.14031 1.92284 D42 -0.00189 -0.00165 0.00000 0.06064 0.06072 0.05883 D43 -2.65213 -0.00008 0.00000 0.07103 0.06988 -2.58226 Item Value Threshold Converged? Maximum Force 0.006868 0.000450 NO RMS Force 0.001562 0.000300 NO Maximum Displacement 0.264683 0.001800 NO RMS Displacement 0.080811 0.001200 NO Predicted change in Energy=-3.601173D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235593 1.324258 -0.673878 2 1 0 0.998510 1.887905 -1.177693 3 6 0 0.192637 1.328800 0.718944 4 1 0 0.931666 1.897247 1.253069 5 6 0 -0.483765 0.399978 -1.384507 6 1 0 -1.434932 0.087181 -0.994678 7 1 0 -0.400759 0.328459 -2.453963 8 6 0 -0.591800 0.416456 1.389342 9 1 0 -0.531561 0.349245 2.460444 10 1 0 -1.514794 0.067244 0.978455 11 6 0 0.150508 -1.523832 -0.713237 12 1 0 -0.680505 -2.025138 -1.171770 13 1 0 1.038366 -1.457744 -1.308482 14 6 0 0.243972 -1.497968 0.680063 15 1 0 1.201292 -1.357326 1.139307 16 1 0 -0.472417 -2.050715 1.258586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074044 0.000000 3 C 1.393491 2.135242 0.000000 4 H 2.127430 2.431699 1.074517 0.000000 5 C 1.369950 2.110412 2.396818 3.346949 0.000000 6 H 2.103313 3.032778 2.669662 3.732224 1.074490 7 H 2.136648 2.453302 3.379370 4.240111 1.075054 8 C 2.401157 3.359154 1.377369 2.128911 2.776001 9 H 3.370926 4.236110 2.125280 2.448489 3.845583 10 H 2.715537 3.778952 2.138736 3.067490 2.599485 11 C 2.849632 3.546093 3.192245 4.022481 2.133998 12 H 3.507932 4.258055 3.947921 4.885085 2.442366 13 H 2.964237 3.348442 3.548316 4.222428 2.402872 14 C 3.130205 3.935063 2.827502 3.511231 2.897283 15 H 3.378032 3.992634 2.899891 3.267703 3.506732 16 H 3.952990 4.859198 3.486350 4.190213 3.604436 6 7 8 9 10 6 H 0.000000 7 H 1.804783 0.000000 8 C 2.550067 3.849056 0.000000 9 H 3.580869 4.916191 1.074898 0.000000 10 H 1.974849 3.618121 1.068969 1.800712 0.000000 11 C 2.277761 2.600962 2.955770 3.747784 2.857722 12 H 2.249982 2.694754 3.539569 4.341988 3.114092 13 H 2.932997 2.563929 3.667195 4.464827 3.751573 14 C 2.852398 3.684241 2.206040 2.680187 2.373223 15 H 3.686485 4.280190 2.534561 2.767773 3.071221 16 H 3.251804 4.410059 2.473516 2.684728 2.377135 11 12 13 14 15 11 C 0.000000 12 H 1.073379 0.000000 13 H 1.070970 1.815253 0.000000 14 C 1.396671 2.135850 2.141726 0.000000 15 H 2.136303 3.054212 2.455259 1.071049 0.000000 16 H 2.133947 2.439382 3.037090 1.073979 1.815577 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 -1.237464 0.810452 0.284591 2 1 0 -1.739824 1.382761 1.041999 3 6 0 -1.383009 -0.575327 0.268803 4 1 0 -1.995158 -1.035417 1.022579 5 6 0 -0.253305 1.410495 -0.455776 6 1 0 0.009149 0.973436 -1.401623 7 1 0 -0.073377 2.468593 -0.394182 8 6 0 -0.550779 -1.348996 -0.509641 9 1 0 -0.591446 -2.420100 -0.429091 10 1 0 -0.170988 -0.992740 -1.443202 11 6 0 1.599073 0.560030 0.176171 12 1 0 2.135890 0.950008 -0.667563 13 1 0 1.602167 1.175292 1.052765 14 6 0 1.433612 -0.821536 0.296952 15 1 0 1.256772 -1.246346 1.264119 16 1 0 1.918045 -1.466191 -0.412397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5450780 3.6160034 2.3674923 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0751101220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\diels_alder_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994109 0.010578 0.002038 0.107849 Ang= 12.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724224. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601725114 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009343615 0.002689307 0.007492688 2 1 0.000029513 0.001497322 0.001182522 3 6 -0.000126835 -0.001827007 -0.010542205 4 1 -0.001813915 0.000015341 0.001188469 5 6 -0.014523602 -0.011988839 -0.001329927 6 1 -0.000949667 0.004019848 -0.005540903 7 1 0.001700011 0.000964875 0.000982791 8 6 0.007370556 -0.009698050 0.003767218 9 1 0.000169946 -0.000185458 -0.000193791 10 1 -0.002081321 0.002778784 -0.000180256 11 6 0.003116993 0.011596204 0.007316482 12 1 0.001369034 -0.002240344 -0.000234629 13 1 0.000757669 -0.002970841 0.000737305 14 6 -0.004632914 0.005395339 -0.005993893 15 1 -0.000388783 -0.000373608 0.000554895 16 1 0.000659698 0.000327126 0.000793235 ------------------------------------------------------------------- Cartesian Forces: Max 0.014523602 RMS 0.004916246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009640051 RMS 0.002468566 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 --- -0.06290 -0.00125 0.00658 0.00945 0.01640 Eigenvalues --- 0.01752 0.02031 0.02125 0.02566 0.03268 Eigenvalues --- 0.03543 0.04568 0.04719 0.04893 0.06057 Eigenvalues --- 0.06251 0.06665 0.07004 0.07882 0.08504 Eigenvalues --- 0.08620 0.10389 0.10836 0.12030 0.12590 Eigenvalues --- 0.12817 0.15963 0.19819 0.34348 0.37422 Eigenvalues --- 0.38244 0.39020 0.40012 0.40098 0.40445 Eigenvalues --- 0.40475 0.40621 0.40842 0.41049 0.41354 Eigenvalues --- 0.47146 0.48133 Eigenvectors required to have negative eigenvalues: R11 R8 D15 A18 D12 1 0.59634 0.59424 0.19145 -0.17788 0.17648 D5 D8 A11 D43 D37 1 -0.17525 -0.16316 -0.15295 -0.13306 -0.10401 RFO step: Lambda0=1.513593226D-03 Lambda=-4.19369181D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.870 Iteration 1 RMS(Cart)= 0.07666650 RMS(Int)= 0.00473224 Iteration 2 RMS(Cart)= 0.00445310 RMS(Int)= 0.00172892 Iteration 3 RMS(Cart)= 0.00002049 RMS(Int)= 0.00172878 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00172878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02965 0.00025 0.00000 0.00298 0.00298 2.03263 R2 2.63332 -0.00434 0.00000 -0.00881 -0.00785 2.62546 R3 2.58883 0.00964 0.00000 0.01855 0.02034 2.60917 R4 2.03054 -0.00065 0.00000 0.00078 0.00078 2.03132 R5 2.60285 0.00048 0.00000 -0.02230 -0.02314 2.57971 R6 2.03049 -0.00234 0.00000 -0.01193 -0.01193 2.01856 R7 2.03156 -0.00091 0.00000 -0.00169 -0.00169 2.02987 R8 4.03267 -0.00152 0.00000 0.17090 0.17251 4.20518 R9 2.03126 -0.00017 0.00000 -0.00044 -0.00044 2.03082 R10 2.02006 0.00096 0.00000 -0.00054 -0.00054 2.01952 R11 4.16881 -0.00882 0.00000 0.09326 0.09108 4.25989 R12 2.02839 0.00009 0.00000 0.00226 0.00226 2.03065 R13 2.02384 0.00004 0.00000 0.00071 0.00071 2.02455 R14 2.63933 -0.00639 0.00000 -0.07257 -0.07354 2.56579 R15 2.02399 -0.00016 0.00000 -0.00077 -0.00077 2.02322 R16 2.02953 -0.00018 0.00000 -0.00191 -0.00191 2.02762 A1 2.08179 -0.00235 0.00000 -0.03529 -0.03575 2.04604 A2 2.07571 0.00166 0.00000 -0.00209 -0.00331 2.07240 A3 2.09959 0.00077 0.00000 0.03886 0.04067 2.14026 A4 2.06845 -0.00018 0.00000 -0.00474 -0.00450 2.06395 A5 2.09657 0.00377 0.00000 0.01205 0.01124 2.10781 A6 2.09460 -0.00359 0.00000 -0.00871 -0.00799 2.08661 A7 2.06354 0.00121 0.00000 0.06936 0.07268 2.13622 A8 2.11808 -0.00009 0.00000 -0.05566 -0.06178 2.05630 A9 1.86397 -0.00868 0.00000 -0.09289 -0.09350 1.77046 A10 1.99314 -0.00125 0.00000 0.01432 0.01463 2.00777 A11 1.45710 0.00613 0.00000 0.09205 0.09489 1.55199 A12 1.80287 0.00385 0.00000 -0.02301 -0.03281 1.77007 A13 2.08806 0.00167 0.00000 0.03236 0.03348 2.12154 A14 2.11888 -0.00167 0.00000 -0.01654 -0.01831 2.10057 A15 1.77477 -0.00434 0.00000 -0.04171 -0.04235 1.73243 A16 1.99433 -0.00020 0.00000 -0.00303 -0.00294 1.99139 A17 1.81820 0.00111 0.00000 0.02345 0.02414 1.84234 A18 1.49075 0.00380 0.00000 -0.01511 -0.01579 1.47496 A19 1.62738 -0.00114 0.00000 -0.00375 -0.00380 1.62357 A20 1.58674 0.00112 0.00000 -0.04525 -0.04624 1.54050 A21 1.89336 0.00304 0.00000 0.05013 0.05028 1.94364 A22 2.01886 -0.00001 0.00000 -0.02108 -0.02135 1.99751 A23 2.07901 0.00009 0.00000 0.00647 0.00616 2.08516 A24 2.09190 -0.00150 0.00000 0.01114 0.01162 2.10352 A25 1.88752 0.00253 0.00000 -0.03350 -0.03587 1.85166 A26 1.65772 -0.00176 0.00000 0.01765 0.01976 1.67748 A27 1.59153 -0.00053 0.00000 -0.03947 -0.03873 1.55280 A28 2.08287 -0.00063 0.00000 0.01091 0.01016 2.09304 A29 2.07511 0.00086 0.00000 0.02335 0.02293 2.09803 A30 2.01842 -0.00042 0.00000 -0.00825 -0.00862 2.00980 D1 -0.00399 0.00052 0.00000 0.03209 0.03099 0.02700 D2 -2.91418 0.00100 0.00000 0.04008 0.03813 -2.87604 D3 2.89157 0.00111 0.00000 0.03853 0.03778 2.92935 D4 -0.01861 0.00159 0.00000 0.04653 0.04493 0.02632 D5 -2.78625 0.00227 0.00000 0.07293 0.07242 -2.71383 D6 -0.15619 0.00164 0.00000 0.13961 0.13633 -0.01986 D7 1.89857 -0.00060 0.00000 -0.00684 -0.00589 1.89268 D8 0.60052 0.00224 0.00000 0.07117 0.06992 0.67044 D9 -3.05261 0.00161 0.00000 0.13784 0.13383 -2.91878 D10 -0.99785 -0.00063 0.00000 -0.00860 -0.00839 -1.00624 D11 3.01617 -0.00047 0.00000 0.04657 0.04685 3.06301 D12 -0.57346 -0.00103 0.00000 0.07915 0.07935 -0.49411 D13 1.02796 0.00044 0.00000 0.03165 0.03186 1.05982 D14 0.10946 -0.00046 0.00000 0.05410 0.05357 0.16304 D15 2.80302 -0.00102 0.00000 0.08668 0.08608 2.88910 D16 -1.87875 0.00045 0.00000 0.03918 0.03859 -1.84016 D17 2.89498 0.00171 0.00000 -0.06349 -0.06554 2.82944 D18 -1.36751 0.00173 0.00000 -0.08798 -0.08964 -1.45715 D19 0.76225 0.00126 0.00000 -0.08284 -0.08558 0.67667 D20 0.84296 -0.00102 0.00000 -0.15915 -0.15823 0.68473 D21 2.86365 -0.00100 0.00000 -0.18364 -0.18233 2.68132 D22 -1.28978 -0.00148 0.00000 -0.17850 -0.17827 -1.46804 D23 -1.13602 -0.00093 0.00000 -0.19353 -0.19235 -1.32836 D24 0.88468 -0.00091 0.00000 -0.21802 -0.21645 0.66823 D25 3.01443 -0.00138 0.00000 -0.21288 -0.21239 2.80205 D26 -1.00576 0.00151 0.00000 -0.08312 -0.08130 -1.08707 D27 1.14280 0.00083 0.00000 -0.07386 -0.07308 1.06972 D28 -3.11804 0.00024 0.00000 -0.08523 -0.08499 3.08015 D29 3.09637 0.00114 0.00000 -0.11045 -0.10930 2.98706 D30 -1.03826 0.00046 0.00000 -0.10118 -0.10108 -1.13933 D31 0.98409 -0.00014 0.00000 -0.11255 -0.11299 0.87110 D32 1.10860 0.00040 0.00000 -0.10425 -0.10278 1.00582 D33 -3.02602 -0.00028 0.00000 -0.09498 -0.09456 -3.12058 D34 -1.00367 -0.00087 0.00000 -0.10635 -0.10647 -1.11014 D35 0.13920 -0.00196 0.00000 0.07663 0.07831 0.21750 D36 -1.72481 -0.00116 0.00000 0.07185 0.07322 -1.65159 D37 1.91729 -0.00062 0.00000 0.01748 0.01783 1.93512 D38 -1.68885 -0.00260 0.00000 0.04483 0.04541 -1.64344 D39 2.73033 -0.00180 0.00000 0.04005 0.04032 2.77065 D40 0.08924 -0.00126 0.00000 -0.01431 -0.01507 0.07417 D41 1.92284 0.00074 0.00000 0.05860 0.05952 1.98236 D42 0.05883 0.00154 0.00000 0.05382 0.05444 0.11326 D43 -2.58226 0.00208 0.00000 -0.00054 -0.00095 -2.58321 Item Value Threshold Converged? Maximum Force 0.009640 0.000450 NO RMS Force 0.002469 0.000300 NO Maximum Displacement 0.336212 0.001800 NO RMS Displacement 0.077323 0.001200 NO Predicted change in Energy=-1.940752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222338 1.305431 -0.658134 2 1 0 1.030975 1.839681 -1.124658 3 6 0 0.178906 1.303915 0.730523 4 1 0 0.933764 1.852744 1.263857 5 6 0 -0.537670 0.447182 -1.427656 6 1 0 -1.541777 0.186971 -1.172594 7 1 0 -0.297654 0.364037 -2.471352 8 6 0 -0.609975 0.416096 1.403586 9 1 0 -0.599745 0.355644 2.476501 10 1 0 -1.502447 0.037680 0.953718 11 6 0 0.125480 -1.534933 -0.663882 12 1 0 -0.731385 -2.041325 -1.068922 13 1 0 0.961804 -1.475688 -1.330836 14 6 0 0.312582 -1.509490 0.680680 15 1 0 1.288506 -1.325550 1.080696 16 1 0 -0.351693 -2.048344 1.328473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075622 0.000000 3 C 1.389336 2.110631 0.000000 4 H 2.121256 2.390528 1.074928 0.000000 5 C 1.380712 2.119318 2.430063 3.374161 0.000000 6 H 2.151214 3.058235 2.798243 3.852193 1.068175 7 H 2.108169 2.399243 3.370828 4.205285 1.074161 8 C 2.394650 3.333366 1.365126 2.113436 2.832335 9 H 3.376959 4.222554 2.134000 2.462410 3.905723 10 H 2.679579 3.739663 2.116628 3.053811 2.601813 11 C 2.842021 3.524239 3.163270 3.980685 2.225287 12 H 3.504156 4.262773 3.906055 4.835117 2.521683 13 H 2.955327 3.322494 3.548002 4.220388 2.440333 14 C 3.118388 3.871986 2.817020 3.468512 2.999429 15 H 3.329009 3.866341 2.875399 3.203270 3.573420 16 H 3.940041 4.800663 3.446261 4.107927 3.722698 6 7 8 9 10 6 H 0.000000 7 H 1.807198 0.000000 8 C 2.749082 3.887852 0.000000 9 H 3.772502 4.957073 1.074666 0.000000 10 H 2.131910 3.645427 1.068683 1.798566 0.000000 11 C 2.450201 2.655575 2.936295 3.736607 2.782065 12 H 2.373349 2.817924 3.488117 4.281684 3.001312 13 H 3.009550 2.504316 3.677825 4.504223 3.685377 14 C 3.122699 3.717229 2.254238 2.745184 2.400545 15 H 3.921165 4.241185 2.596502 2.887936 3.108688 16 H 3.559251 4.501240 2.479076 2.675566 2.411674 11 12 13 14 15 11 C 0.000000 12 H 1.074574 0.000000 13 H 1.071343 1.804282 0.000000 14 C 1.357755 2.105665 2.113960 0.000000 15 H 2.107136 3.035318 2.438188 1.070642 0.000000 16 H 2.112051 2.427286 3.020783 1.072968 1.809442 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 -1.275026 0.689759 0.325347 2 1 0 -1.773551 1.161863 1.153328 3 6 0 -1.303510 -0.698330 0.273836 4 1 0 -1.838919 -1.225210 1.042734 5 6 0 -0.425717 1.446490 -0.457213 6 1 0 -0.202896 1.192654 -1.470581 7 1 0 -0.313486 2.486701 -0.213927 8 6 0 -0.455300 -1.384271 -0.546891 9 1 0 -0.416676 -2.458240 -0.544819 10 1 0 -0.096280 -0.936472 -1.448371 11 6 0 1.560333 0.638151 0.137846 12 1 0 2.047446 1.038292 -0.732394 13 1 0 1.541484 1.300765 0.979489 14 6 0 1.513152 -0.706790 0.317865 15 1 0 1.352151 -1.109257 1.296831 16 1 0 2.017135 -1.361147 -0.367029 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4320421 3.5899812 2.3543412 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3224745781 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\diels_alder_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999086 -0.010243 -0.008662 -0.040593 Ang= -4.90 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724180. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.600608243 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0016 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 -0.004721879 -0.005148513 -0.013765080 2 1 -0.000122679 -0.001978420 -0.001469097 3 6 -0.002550738 -0.001805358 0.006981189 4 1 -0.001558925 0.000455651 0.000516711 5 6 0.013002763 0.014119557 0.003066229 6 1 -0.000105054 -0.003685227 0.004175233 7 1 -0.003240352 0.000446340 -0.001239784 8 6 -0.001435877 0.001960114 0.003238700 9 1 0.003379422 -0.000247155 -0.000465155 10 1 -0.001048326 -0.000427480 0.000045902 11 6 0.000909821 -0.007152617 -0.013720776 12 1 -0.000417879 0.000672410 -0.000307468 13 1 0.000072449 0.001716152 0.000667058 14 6 -0.000285771 -0.002943852 0.009832041 15 1 -0.000395887 0.002144670 0.001498337 16 1 -0.001481089 0.001873726 0.000945958 ------------------------------------------------------------------- Cartesian Forces: Max 0.014119557 RMS 0.004829657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012850888 RMS 0.002483660 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06601 -0.00127 0.00854 0.01140 0.01639 Eigenvalues --- 0.01807 0.02029 0.02123 0.02681 0.03437 Eigenvalues --- 0.03562 0.04531 0.04683 0.04928 0.06003 Eigenvalues --- 0.06246 0.06550 0.06830 0.07249 0.08450 Eigenvalues --- 0.08617 0.10172 0.10663 0.11969 0.12451 Eigenvalues --- 0.12838 0.15883 0.19718 0.34275 0.37521 Eigenvalues --- 0.38363 0.39029 0.40012 0.40111 0.40444 Eigenvalues --- 0.40470 0.40621 0.40841 0.41048 0.41362 Eigenvalues --- 0.47048 0.48798 Eigenvectors required to have negative eigenvalues: R8 R11 D15 D12 A18 1 -0.60461 -0.58905 -0.19474 -0.18123 0.17803 D5 D8 A11 D43 D39 1 0.16620 0.15669 0.14240 0.13204 -0.10948 RFO step: Lambda0=2.377661591D-04 Lambda=-3.73434814D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08957003 RMS(Int)= 0.00429821 Iteration 2 RMS(Cart)= 0.00542804 RMS(Int)= 0.00124390 Iteration 3 RMS(Cart)= 0.00000692 RMS(Int)= 0.00124388 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03263 -0.00044 0.00000 -0.00170 -0.00170 2.03093 R2 2.62546 0.00941 0.00000 0.00434 0.00540 2.63087 R3 2.60917 -0.01184 0.00000 -0.01257 -0.01226 2.59690 R4 2.03132 -0.00061 0.00000 -0.00070 -0.00070 2.03062 R5 2.57971 -0.00084 0.00000 0.00830 0.00912 2.58883 R6 2.01856 0.00199 0.00000 0.00329 0.00329 2.02184 R7 2.02987 0.00045 0.00000 0.00072 0.00072 2.03059 R8 4.20518 0.00322 0.00000 -0.03095 -0.03097 4.17421 R9 2.03082 -0.00042 0.00000 -0.00041 -0.00041 2.03041 R10 2.01952 0.00101 0.00000 0.00166 0.00166 2.02118 R11 4.25989 -0.00009 0.00000 -0.03029 -0.03098 4.22891 R12 2.03065 0.00013 0.00000 -0.00105 -0.00105 2.02960 R13 2.02455 -0.00026 0.00000 -0.00057 -0.00057 2.02397 R14 2.56579 0.01285 0.00000 0.02569 0.02465 2.59044 R15 2.02322 0.00057 0.00000 -0.00003 -0.00003 2.02319 R16 2.02762 0.00055 0.00000 0.00105 0.00105 2.02866 A1 2.04604 0.00249 0.00000 0.01222 0.01301 2.05905 A2 2.07240 -0.00212 0.00000 -0.00173 -0.00103 2.07137 A3 2.14026 -0.00035 0.00000 -0.01105 -0.01267 2.12759 A4 2.06395 -0.00003 0.00000 -0.00181 -0.00147 2.06248 A5 2.10781 0.00140 0.00000 0.01152 0.01044 2.11825 A6 2.08661 -0.00125 0.00000 -0.00946 -0.00883 2.07778 A7 2.13622 -0.00053 0.00000 -0.01595 -0.01657 2.11965 A8 2.05630 0.00040 0.00000 0.02152 0.02212 2.07841 A9 1.77046 0.00369 0.00000 0.00944 0.00687 1.77734 A10 2.00777 0.00029 0.00000 -0.00446 -0.00427 2.00350 A11 1.55199 -0.00419 0.00000 -0.03903 -0.03846 1.51353 A12 1.77007 -0.00014 0.00000 0.02394 0.02446 1.79453 A13 2.12154 0.00005 0.00000 -0.02321 -0.02246 2.09908 A14 2.10057 -0.00045 0.00000 0.01091 0.01040 2.11097 A15 1.73243 -0.00006 0.00000 0.03051 0.02818 1.76061 A16 1.99139 0.00070 0.00000 0.00785 0.00778 1.99917 A17 1.84234 -0.00057 0.00000 -0.01922 -0.01751 1.82483 A18 1.47496 -0.00016 0.00000 0.00290 0.00281 1.47776 A19 1.62357 0.00190 0.00000 -0.02012 -0.01830 1.60527 A20 1.54050 0.00035 0.00000 0.04148 0.04411 1.58461 A21 1.94364 -0.00380 0.00000 -0.01865 -0.02409 1.91955 A22 1.99751 0.00009 0.00000 0.00800 0.00791 2.00542 A23 2.08516 -0.00004 0.00000 0.00609 0.00680 2.09197 A24 2.10352 0.00079 0.00000 -0.01390 -0.01393 2.08958 A25 1.85166 0.00131 0.00000 0.04518 0.03904 1.89070 A26 1.67748 -0.00109 0.00000 -0.06114 -0.05875 1.61873 A27 1.55280 -0.00227 0.00000 0.03222 0.03460 1.58740 A28 2.09304 -0.00061 0.00000 -0.00416 -0.00316 2.08987 A29 2.09803 0.00165 0.00000 -0.00166 -0.00243 2.09560 A30 2.00980 -0.00022 0.00000 -0.00181 -0.00166 2.00815 D1 0.02700 -0.00008 0.00000 -0.02465 -0.02496 0.00204 D2 -2.87604 -0.00042 0.00000 -0.02444 -0.02436 -2.90040 D3 2.92935 -0.00026 0.00000 -0.02740 -0.02822 2.90114 D4 0.02632 -0.00060 0.00000 -0.02719 -0.02761 -0.00130 D5 -2.71383 -0.00206 0.00000 -0.06146 -0.06198 -2.77581 D6 -0.01986 -0.00158 0.00000 -0.05930 -0.05939 -0.07925 D7 1.89268 0.00074 0.00000 -0.01595 -0.01572 1.87696 D8 0.67044 -0.00248 0.00000 -0.06046 -0.06051 0.60992 D9 -2.91878 -0.00200 0.00000 -0.05830 -0.05793 -2.97670 D10 -1.00624 0.00032 0.00000 -0.01494 -0.01426 -1.02049 D11 3.06301 -0.00104 0.00000 -0.03749 -0.03838 3.02464 D12 -0.49411 -0.00002 0.00000 -0.04826 -0.04849 -0.54259 D13 1.05982 -0.00030 0.00000 -0.02542 -0.02671 1.03311 D14 0.16304 -0.00156 0.00000 -0.03836 -0.03879 0.12424 D15 2.88910 -0.00053 0.00000 -0.04913 -0.04890 2.84020 D16 -1.84016 -0.00082 0.00000 -0.02629 -0.02712 -1.86728 D17 2.82944 -0.00033 0.00000 0.15119 0.15072 2.98016 D18 -1.45715 -0.00025 0.00000 0.16122 0.16040 -1.29675 D19 0.67667 -0.00003 0.00000 0.16046 0.15912 0.83579 D20 0.68473 0.00077 0.00000 0.17546 0.17556 0.86029 D21 2.68132 0.00086 0.00000 0.18549 0.18523 2.86655 D22 -1.46804 0.00108 0.00000 0.18473 0.18395 -1.28409 D23 -1.32836 0.00139 0.00000 0.18660 0.18693 -1.14143 D24 0.66823 0.00148 0.00000 0.19663 0.19661 0.86484 D25 2.80205 0.00170 0.00000 0.19587 0.19533 2.99738 D26 -1.08707 0.00178 0.00000 0.16039 0.16157 -0.92549 D27 1.06972 0.00108 0.00000 0.14481 0.14493 1.21465 D28 3.08015 0.00058 0.00000 0.14467 0.14413 -3.05890 D29 2.98706 0.00198 0.00000 0.17990 0.18089 -3.11523 D30 -1.13933 0.00128 0.00000 0.16432 0.16425 -0.97509 D31 0.87110 0.00078 0.00000 0.16418 0.16344 1.03454 D32 1.00582 0.00130 0.00000 0.17131 0.17238 1.17820 D33 -3.12058 0.00061 0.00000 0.15573 0.15574 -2.96483 D34 -1.11014 0.00011 0.00000 0.15559 0.15494 -0.95521 D35 0.21750 0.00109 0.00000 -0.16987 -0.17052 0.04698 D36 -1.65159 0.00183 0.00000 -0.12272 -0.12222 -1.77382 D37 1.93512 -0.00022 0.00000 -0.10275 -0.10371 1.83141 D38 -1.64344 0.00136 0.00000 -0.13434 -0.13414 -1.77758 D39 2.77065 0.00210 0.00000 -0.08719 -0.08584 2.68481 D40 0.07417 0.00005 0.00000 -0.06723 -0.06732 0.00685 D41 1.98236 -0.00064 0.00000 -0.13700 -0.13812 1.84424 D42 0.11326 0.00011 0.00000 -0.08985 -0.08982 0.02344 D43 -2.58321 -0.00194 0.00000 -0.06988 -0.07130 -2.65451 Item Value Threshold Converged? Maximum Force 0.012851 0.000450 NO RMS Force 0.002484 0.000300 NO Maximum Displacement 0.302597 0.001800 NO RMS Displacement 0.089107 0.001200 NO Predicted change in Energy=-2.611583D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206799 1.309818 -0.683557 2 1 0 0.986374 1.854948 -1.183682 3 6 0 0.199148 1.310496 0.708617 4 1 0 0.970519 1.856617 1.219908 5 6 0 -0.555131 0.429445 -1.413554 6 1 0 -1.522057 0.117168 -1.078513 7 1 0 -0.402769 0.362499 -2.475132 8 6 0 -0.573858 0.429498 1.417891 9 1 0 -0.486773 0.371853 2.487251 10 1 0 -1.506246 0.078781 1.028515 11 6 0 0.186190 -1.520779 -0.688093 12 1 0 -0.595786 -2.050249 -1.199646 13 1 0 1.091372 -1.401776 -1.248103 14 6 0 0.230155 -1.524975 0.681996 15 1 0 1.165893 -1.387706 1.183779 16 1 0 -0.511821 -2.061588 1.242325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074723 0.000000 3 C 1.392195 2.120601 0.000000 4 H 2.122601 2.403643 1.074560 0.000000 5 C 1.374223 2.112140 2.418429 3.361480 0.000000 6 H 2.137135 3.053386 2.753255 3.810689 1.069914 7 H 2.116301 2.413497 3.375983 4.215641 1.074544 8 C 2.408417 3.351778 1.369951 2.112100 2.831506 9 H 3.378586 4.224391 2.124871 2.436058 3.901828 10 H 2.716831 3.776473 2.127870 3.054783 2.644104 11 C 2.830676 3.504488 3.157069 3.957580 2.208897 12 H 3.492927 4.213555 3.945630 4.855013 2.489235 13 H 2.907563 3.259053 3.461393 4.089353 2.468141 14 C 3.146638 3.934018 2.835766 3.503234 2.971155 15 H 3.418105 4.018943 2.905283 3.250401 3.606952 16 H 3.948647 4.844518 3.487302 4.189292 3.641540 6 7 8 9 10 6 H 0.000000 7 H 1.806526 0.000000 8 C 2.688617 3.897357 0.000000 9 H 3.721740 4.963103 1.074448 0.000000 10 H 2.107437 3.684251 1.069562 1.803643 0.000000 11 C 2.398626 2.662164 2.969246 3.757358 2.893039 12 H 2.360158 2.735959 3.605707 4.412672 3.213473 13 H 3.027534 2.617389 3.637868 4.425966 3.758013 14 C 2.977628 3.732373 2.237844 2.714938 2.388974 15 H 3.822000 4.348742 2.526613 2.743427 3.052052 16 H 3.339737 4.439322 2.498036 2.733515 2.369763 11 12 13 14 15 11 C 0.000000 12 H 1.074017 0.000000 13 H 1.071041 1.808139 0.000000 14 C 1.370800 2.121006 2.117110 0.000000 15 H 2.116940 3.036972 2.433065 1.070624 0.000000 16 H 2.122783 2.443440 3.034438 1.073523 1.808942 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 -1.276510 0.720742 0.296523 2 1 0 -1.788586 1.234789 1.089343 3 6 0 -1.314912 -0.670902 0.288766 4 1 0 -1.855449 -1.167871 1.073317 5 6 0 -0.395815 1.427321 -0.486809 6 1 0 -0.116601 1.084715 -1.461169 7 1 0 -0.296537 2.486594 -0.336048 8 6 0 -0.472670 -1.403078 -0.505785 9 1 0 -0.441750 -2.473669 -0.420243 10 1 0 -0.134660 -1.022593 -1.446499 11 6 0 1.551813 0.649003 0.206151 12 1 0 2.075456 1.146691 -0.588592 13 1 0 1.470289 1.211334 1.114042 14 6 0 1.520149 -0.720734 0.249876 15 1 0 1.392496 -1.219341 1.188668 16 1 0 2.023017 -1.294762 -0.505152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4369391 3.5981803 2.3438538 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2311194128 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\diels_alder_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.004178 0.002261 0.003953 Ang= 0.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602930820 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001704886 -0.003369425 -0.005627678 2 1 -0.000059948 -0.000338937 -0.000362843 3 6 -0.002038277 -0.002817576 0.003856147 4 1 -0.000885300 0.000595477 0.000405305 5 6 0.003852397 0.005811112 0.000787817 6 1 0.000042235 -0.000808171 0.001366043 7 1 -0.001150172 -0.000251305 -0.000131228 8 6 0.001219930 0.001857414 0.000127987 9 1 0.001136583 -0.000717044 -0.000299688 10 1 -0.000738453 0.000439278 -0.000251392 11 6 0.002023901 -0.002527100 -0.002707565 12 1 -0.000653419 0.000943312 0.000041030 13 1 -0.000184634 0.000378074 -0.000156220 14 6 0.000326685 -0.001538468 0.002073714 15 1 -0.000292687 0.001313735 0.000772929 16 1 -0.000893954 0.001029624 0.000105644 ------------------------------------------------------------------- Cartesian Forces: Max 0.005811112 RMS 0.001857640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004949202 RMS 0.000917617 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 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06671 0.00191 0.00805 0.01213 0.01577 Eigenvalues --- 0.01804 0.01995 0.02130 0.02665 0.03441 Eigenvalues --- 0.03616 0.04531 0.04674 0.05033 0.06012 Eigenvalues --- 0.06310 0.06590 0.06881 0.07459 0.08488 Eigenvalues --- 0.08628 0.10278 0.10631 0.11963 0.12455 Eigenvalues --- 0.12903 0.16011 0.19710 0.34492 0.37547 Eigenvalues --- 0.38400 0.39032 0.40012 0.40127 0.40445 Eigenvalues --- 0.40472 0.40629 0.40842 0.41050 0.41372 Eigenvalues --- 0.47295 0.49159 Eigenvectors required to have negative eigenvalues: R8 R11 D15 D12 A18 1 -0.61854 -0.56694 -0.19085 -0.18190 0.16884 D5 D8 D43 A11 D39 1 0.16414 0.16028 0.14345 0.13839 -0.11826 RFO step: Lambda0=3.637248727D-05 Lambda=-6.47878517D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02350786 RMS(Int)= 0.00036828 Iteration 2 RMS(Cart)= 0.00043202 RMS(Int)= 0.00010081 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03093 -0.00005 0.00000 -0.00036 -0.00036 2.03057 R2 2.63087 0.00388 0.00000 0.00386 0.00392 2.63478 R3 2.59690 -0.00495 0.00000 -0.01045 -0.01046 2.58644 R4 2.03062 -0.00014 0.00000 -0.00014 -0.00014 2.03048 R5 2.58883 -0.00279 0.00000 -0.00039 -0.00032 2.58851 R6 2.02184 0.00063 0.00000 0.00117 0.00117 2.02301 R7 2.03059 -0.00002 0.00000 -0.00062 -0.00062 2.02997 R8 4.17421 0.00120 0.00000 0.01816 0.01812 4.19233 R9 2.03041 -0.00017 0.00000 -0.00027 -0.00027 2.03014 R10 2.02118 0.00059 0.00000 0.00280 0.00280 2.02398 R11 4.22891 -0.00071 0.00000 -0.05582 -0.05582 4.17310 R12 2.02960 -0.00001 0.00000 -0.00038 -0.00038 2.02922 R13 2.02397 -0.00003 0.00000 -0.00073 -0.00073 2.02324 R14 2.59044 0.00288 0.00000 0.00912 0.00906 2.59950 R15 2.02319 0.00027 0.00000 0.00014 0.00014 2.02332 R16 2.02866 0.00016 0.00000 0.00038 0.00038 2.02905 A1 2.05905 0.00067 0.00000 0.00603 0.00607 2.06512 A2 2.07137 -0.00038 0.00000 0.00552 0.00556 2.07693 A3 2.12759 -0.00023 0.00000 -0.00745 -0.00769 2.11989 A4 2.06248 0.00007 0.00000 0.00215 0.00217 2.06464 A5 2.11825 0.00062 0.00000 0.00439 0.00426 2.12251 A6 2.07778 -0.00061 0.00000 -0.00345 -0.00344 2.07434 A7 2.11965 -0.00040 0.00000 -0.00355 -0.00383 2.11583 A8 2.07841 0.00053 0.00000 0.01352 0.01361 2.09202 A9 1.77734 0.00043 0.00000 -0.01215 -0.01230 1.76503 A10 2.00350 0.00001 0.00000 -0.00226 -0.00227 2.00124 A11 1.51353 -0.00072 0.00000 -0.01460 -0.01462 1.49891 A12 1.79453 -0.00016 0.00000 0.00709 0.00718 1.80171 A13 2.09908 0.00037 0.00000 -0.00910 -0.00912 2.08997 A14 2.11097 -0.00045 0.00000 0.00518 0.00498 2.11595 A15 1.76061 -0.00025 0.00000 0.00585 0.00571 1.76632 A16 1.99917 0.00022 0.00000 0.00210 0.00227 2.00144 A17 1.82483 -0.00058 0.00000 -0.02139 -0.02143 1.80340 A18 1.47776 0.00049 0.00000 0.02266 0.02263 1.50039 A19 1.60527 0.00014 0.00000 -0.01637 -0.01655 1.58873 A20 1.58461 0.00001 0.00000 0.01513 0.01536 1.59997 A21 1.91955 -0.00099 0.00000 -0.01618 -0.01653 1.90301 A22 2.00542 -0.00001 0.00000 0.00118 0.00122 2.00665 A23 2.09197 -0.00021 0.00000 -0.00753 -0.00779 2.08417 A24 2.08958 0.00063 0.00000 0.01482 0.01486 2.10444 A25 1.89070 0.00037 0.00000 0.01595 0.01573 1.90643 A26 1.61873 -0.00060 0.00000 -0.01614 -0.01615 1.60258 A27 1.58740 -0.00096 0.00000 -0.00308 -0.00289 1.58451 A28 2.08987 0.00028 0.00000 0.01193 0.01198 2.10185 A29 2.09560 0.00024 0.00000 -0.01041 -0.01035 2.08525 A30 2.00815 -0.00002 0.00000 -0.00075 -0.00082 2.00732 D1 0.00204 0.00004 0.00000 0.00389 0.00390 0.00594 D2 -2.90040 -0.00026 0.00000 -0.01036 -0.01037 -2.91077 D3 2.90114 0.00026 0.00000 0.02411 0.02414 2.92527 D4 -0.00130 -0.00004 0.00000 0.00987 0.00986 0.00856 D5 -2.77581 -0.00055 0.00000 -0.01886 -0.01887 -2.79468 D6 -0.07925 -0.00019 0.00000 0.00059 0.00062 -0.07863 D7 1.87696 0.00015 0.00000 0.00710 0.00708 1.88404 D8 0.60992 -0.00091 0.00000 -0.03927 -0.03929 0.57064 D9 -2.97670 -0.00055 0.00000 -0.01983 -0.01980 -2.99651 D10 -1.02049 -0.00022 0.00000 -0.01332 -0.01334 -1.03383 D11 3.02464 -0.00053 0.00000 -0.02983 -0.02983 2.99481 D12 -0.54259 -0.00013 0.00000 -0.03436 -0.03438 -0.57697 D13 1.03311 0.00021 0.00000 -0.00305 -0.00304 1.03007 D14 0.12424 -0.00093 0.00000 -0.04496 -0.04493 0.07931 D15 2.84020 -0.00052 0.00000 -0.04948 -0.04949 2.79072 D16 -1.86728 -0.00019 0.00000 -0.01817 -0.01815 -1.88543 D17 2.98016 -0.00033 0.00000 0.02108 0.02118 3.00134 D18 -1.29675 -0.00033 0.00000 0.02242 0.02240 -1.27435 D19 0.83579 0.00012 0.00000 0.04127 0.04110 0.87689 D20 0.86029 0.00021 0.00000 0.02853 0.02857 0.88886 D21 2.86655 0.00021 0.00000 0.02988 0.02980 2.89635 D22 -1.28409 0.00066 0.00000 0.04873 0.04850 -1.23559 D23 -1.14143 0.00037 0.00000 0.03382 0.03393 -1.10750 D24 0.86484 0.00036 0.00000 0.03517 0.03516 0.90000 D25 2.99738 0.00081 0.00000 0.05402 0.05386 3.05124 D26 -0.92549 0.00032 0.00000 0.03102 0.03108 -0.89442 D27 1.21465 0.00047 0.00000 0.04144 0.04138 1.25603 D28 -3.05890 0.00037 0.00000 0.03984 0.03984 -3.01907 D29 -3.11523 0.00027 0.00000 0.04751 0.04751 -3.06772 D30 -0.97509 0.00043 0.00000 0.05793 0.05781 -0.91727 D31 1.03454 0.00032 0.00000 0.05633 0.05627 1.09081 D32 1.17820 -0.00006 0.00000 0.04013 0.04031 1.21851 D33 -2.96483 0.00009 0.00000 0.05055 0.05061 -2.91422 D34 -0.95521 -0.00001 0.00000 0.04895 0.04907 -0.90614 D35 0.04698 0.00028 0.00000 -0.03562 -0.03558 0.01140 D36 -1.77382 0.00065 0.00000 -0.03201 -0.03197 -1.80579 D37 1.83141 -0.00056 0.00000 -0.03370 -0.03370 1.79771 D38 -1.77758 0.00090 0.00000 0.00019 0.00018 -1.77740 D39 2.68481 0.00127 0.00000 0.00380 0.00378 2.68859 D40 0.00685 0.00006 0.00000 0.00211 0.00205 0.00891 D41 1.84424 -0.00005 0.00000 -0.01995 -0.02001 1.82423 D42 0.02344 0.00032 0.00000 -0.01634 -0.01640 0.00704 D43 -2.65451 -0.00089 0.00000 -0.01803 -0.01813 -2.67264 Item Value Threshold Converged? Maximum Force 0.004949 0.000450 NO RMS Force 0.000918 0.000300 NO Maximum Displacement 0.077392 0.001800 NO RMS Displacement 0.023554 0.001200 NO Predicted change in Energy=-3.233010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210633 1.304587 -0.693552 2 1 0 0.980735 1.858649 -1.198104 3 6 0 0.204086 1.300469 0.700695 4 1 0 0.966272 1.856191 1.215247 5 6 0 -0.559919 0.432599 -1.414099 6 1 0 -1.512221 0.103819 -1.052072 7 1 0 -0.437616 0.365056 -2.479188 8 6 0 -0.565058 0.418365 1.412462 9 1 0 -0.447651 0.348071 2.478017 10 1 0 -1.514784 0.087098 1.044463 11 6 0 0.209710 -1.518023 -0.689935 12 1 0 -0.568762 -2.041178 -1.212785 13 1 0 1.121045 -1.397751 -1.238842 14 6 0 0.215805 -1.515184 0.685644 15 1 0 1.132510 -1.386036 1.223570 16 1 0 -0.552775 -2.042683 1.218480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074530 0.000000 3 C 1.394268 2.126073 0.000000 4 H 2.125740 2.413396 1.074485 0.000000 5 C 1.368686 2.110424 2.410240 3.356983 0.000000 6 H 2.130401 3.052145 2.729446 3.788730 1.070532 7 H 2.119302 2.425638 3.376157 4.224126 1.074213 8 C 2.412961 3.358415 1.369782 2.109789 2.826601 9 H 3.377441 4.223269 2.119127 2.422435 3.894652 10 H 2.734966 3.794090 2.131892 3.051966 2.660012 11 C 2.822613 3.500662 3.142894 3.948092 2.218484 12 H 3.474364 4.196404 3.927506 4.841607 2.481971 13 H 2.903244 3.259677 3.447174 4.078560 2.491293 14 C 3.138999 3.939083 2.815718 3.494260 2.967243 15 H 3.429966 4.051608 2.890101 3.246497 3.623403 16 H 3.929743 4.838587 3.466642 4.184344 3.613523 6 7 8 9 10 6 H 0.000000 7 H 1.805458 0.000000 8 C 2.658945 3.894101 0.000000 9 H 3.695200 4.957244 1.074306 0.000000 10 H 2.096603 3.695087 1.071046 1.806089 0.000000 11 C 2.393024 2.677021 2.961408 3.735017 2.925479 12 H 2.348820 2.722303 3.597400 4.398318 3.243406 13 H 3.037053 2.659957 3.629137 4.395878 3.790231 14 C 2.937159 3.738773 2.208307 2.669174 2.385580 15 H 3.793788 4.386575 2.484609 2.660390 3.034859 16 H 3.268550 4.413980 2.468712 2.704291 2.343439 11 12 13 14 15 11 C 0.000000 12 H 1.073816 0.000000 13 H 1.070652 1.808349 0.000000 14 C 1.375596 2.120436 2.129999 0.000000 15 H 2.128493 3.042921 2.462467 1.070697 0.000000 16 H 2.121014 2.431319 3.042375 1.073725 1.808700 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 -1.294400 0.688604 0.296466 2 1 0 -1.831825 1.191658 1.079234 3 6 0 -1.284668 -0.705620 0.291109 4 1 0 -1.819723 -1.221676 1.066943 5 6 0 -0.444227 1.411947 -0.495547 6 1 0 -0.136998 1.050303 -1.455163 7 1 0 -0.378167 2.477429 -0.375891 8 6 0 -0.418417 -1.414535 -0.498418 9 1 0 -0.340902 -2.479671 -0.381755 10 1 0 -0.111661 -1.046147 -1.456192 11 6 0 1.527359 0.696608 0.227507 12 1 0 2.029430 1.220811 -0.563832 13 1 0 1.426814 1.245947 1.140969 14 6 0 1.530364 -0.678964 0.234939 15 1 0 1.425576 -1.216480 1.154987 16 1 0 2.041388 -1.210410 -0.545641 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4366364 3.6275739 2.3566516 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5484418754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\diels_alder_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 0.000353 0.000402 -0.015362 Ang= 1.76 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603160860 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001332932 0.000863172 -0.000175753 2 1 0.000073943 -0.000309082 0.000015810 3 6 -0.000832060 0.000767875 0.000933911 4 1 0.000345546 -0.000455243 -0.000039939 5 6 0.001264548 -0.000423910 -0.001055821 6 1 0.000121859 0.000098021 0.000509017 7 1 -0.000283186 0.000091598 -0.000148521 8 6 0.000828495 0.000547060 0.000144020 9 1 -0.000381890 0.000058398 0.000115457 10 1 0.000401242 0.000309109 -0.000293461 11 6 -0.000664589 -0.001147849 0.000774327 12 1 -0.000056081 0.000057440 -0.000239898 13 1 0.000336120 0.000619802 0.000698319 14 6 -0.000063718 -0.001280751 -0.000861471 15 1 0.000328374 0.000154027 -0.000573624 16 1 -0.000085672 0.000050333 0.000197630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001332932 RMS 0.000581653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001100719 RMS 0.000298278 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 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07136 -0.00163 0.00869 0.01376 0.01628 Eigenvalues --- 0.01843 0.02036 0.02146 0.02694 0.03425 Eigenvalues --- 0.03832 0.04521 0.04688 0.04932 0.06025 Eigenvalues --- 0.06376 0.06628 0.06898 0.07415 0.08505 Eigenvalues --- 0.08615 0.10254 0.10639 0.11937 0.12489 Eigenvalues --- 0.12863 0.15919 0.19678 0.34371 0.37517 Eigenvalues --- 0.38401 0.39028 0.40012 0.40127 0.40446 Eigenvalues --- 0.40471 0.40624 0.40841 0.41050 0.41358 Eigenvalues --- 0.47184 0.49175 Eigenvectors required to have negative eigenvalues: R8 R11 D15 D12 D5 1 -0.61583 -0.56533 -0.17075 -0.16516 0.16054 D43 D8 A18 A11 D37 1 0.15997 0.15936 0.15920 0.13705 0.12577 RFO step: Lambda0=1.672571915D-05 Lambda=-1.70959966D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08430243 RMS(Int)= 0.00408931 Iteration 2 RMS(Cart)= 0.00492412 RMS(Int)= 0.00119629 Iteration 3 RMS(Cart)= 0.00000483 RMS(Int)= 0.00119628 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00119628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03057 -0.00011 0.00000 -0.00126 -0.00126 2.02931 R2 2.63478 0.00050 0.00000 0.00066 0.00110 2.63588 R3 2.58644 0.00007 0.00000 0.01377 0.01391 2.60035 R4 2.03048 -0.00001 0.00000 -0.00035 -0.00035 2.03014 R5 2.58851 -0.00051 0.00000 -0.00008 0.00025 2.58876 R6 2.02301 0.00003 0.00000 0.00199 0.00199 2.02500 R7 2.02997 0.00011 0.00000 0.00074 0.00074 2.03071 R8 4.19233 0.00042 0.00000 -0.09225 -0.09227 4.10006 R9 2.03014 0.00007 0.00000 0.00095 0.00095 2.03109 R10 2.02398 -0.00035 0.00000 -0.00187 -0.00187 2.02211 R11 4.17310 0.00110 0.00000 0.03596 0.03570 4.20879 R12 2.02922 0.00013 0.00000 -0.00077 -0.00077 2.02845 R13 2.02324 0.00000 0.00000 0.00072 0.00072 2.02396 R14 2.59950 -0.00088 0.00000 -0.00254 -0.00299 2.59651 R15 2.02332 0.00001 0.00000 -0.00078 -0.00078 2.02254 R16 2.02905 0.00013 0.00000 0.00059 0.00059 2.02963 A1 2.06512 -0.00007 0.00000 -0.00127 -0.00143 2.06369 A2 2.07693 -0.00024 0.00000 -0.01080 -0.01063 2.06629 A3 2.11989 0.00023 0.00000 0.00640 0.00582 2.12571 A4 2.06464 0.00011 0.00000 -0.00132 -0.00154 2.06310 A5 2.12251 -0.00029 0.00000 -0.00206 -0.00226 2.12025 A6 2.07434 0.00010 0.00000 -0.00049 -0.00047 2.07387 A7 2.11583 -0.00030 0.00000 -0.01661 -0.01660 2.09922 A8 2.09202 0.00004 0.00000 0.00031 0.00026 2.09227 A9 1.76503 0.00048 0.00000 0.01164 0.00969 1.77473 A10 2.00124 0.00015 0.00000 0.00459 0.00439 2.00563 A11 1.49891 -0.00046 0.00000 0.00021 0.00003 1.49894 A12 1.80171 0.00015 0.00000 0.01513 0.01679 1.81850 A13 2.08997 0.00001 0.00000 0.00165 0.00115 2.09112 A14 2.11595 -0.00025 0.00000 -0.00749 -0.00680 2.10915 A15 1.76632 0.00062 0.00000 0.03756 0.03449 1.80081 A16 2.00144 0.00010 0.00000 -0.00321 -0.00330 1.99815 A17 1.80340 0.00001 0.00000 0.01041 0.01221 1.81561 A18 1.50039 -0.00036 0.00000 -0.03045 -0.03020 1.47019 A19 1.58873 -0.00026 0.00000 -0.01930 -0.01728 1.57145 A20 1.59997 0.00001 0.00000 0.02515 0.02772 1.62769 A21 1.90301 0.00020 0.00000 0.01150 0.00629 1.90930 A22 2.00665 0.00025 0.00000 0.00771 0.00754 2.01418 A23 2.08417 0.00031 0.00000 0.02854 0.02880 2.11297 A24 2.10444 -0.00052 0.00000 -0.04333 -0.04285 2.06159 A25 1.90643 -0.00006 0.00000 -0.00035 -0.00618 1.90025 A26 1.60258 0.00007 0.00000 -0.03943 -0.03785 1.56473 A27 1.58451 0.00004 0.00000 0.05811 0.06022 1.64473 A28 2.10185 -0.00035 0.00000 -0.02201 -0.02170 2.08015 A29 2.08525 0.00017 0.00000 0.00542 0.00502 2.09027 A30 2.00732 0.00018 0.00000 0.01004 0.01042 2.01774 D1 0.00594 -0.00011 0.00000 -0.03058 -0.03052 -0.02458 D2 -2.91077 0.00027 0.00000 -0.01078 -0.00966 -2.92043 D3 2.92527 -0.00057 0.00000 -0.06123 -0.06216 2.86311 D4 0.00856 -0.00020 0.00000 -0.04144 -0.04130 -0.03274 D5 -2.79468 -0.00014 0.00000 -0.01249 -0.01288 -2.80755 D6 -0.07863 -0.00036 0.00000 -0.04331 -0.04296 -0.12160 D7 1.88404 0.00018 0.00000 -0.01627 -0.01505 1.86898 D8 0.57064 0.00031 0.00000 0.01717 0.01767 0.58831 D9 -2.99651 0.00009 0.00000 -0.01366 -0.01242 -3.00892 D10 -1.03383 0.00063 0.00000 0.01339 0.01549 -1.01834 D11 2.99481 0.00001 0.00000 -0.00188 -0.00339 2.99141 D12 -0.57697 -0.00034 0.00000 -0.02703 -0.02753 -0.60450 D13 1.03007 -0.00044 0.00000 -0.04185 -0.04408 0.98599 D14 0.07931 0.00039 0.00000 0.01812 0.01772 0.09703 D15 2.79072 0.00004 0.00000 -0.00702 -0.00641 2.78431 D16 -1.88543 -0.00006 0.00000 -0.02185 -0.02296 -1.90839 D17 3.00134 -0.00015 0.00000 0.15406 0.15409 -3.12776 D18 -1.27435 0.00010 0.00000 0.16184 0.16159 -1.11276 D19 0.87689 -0.00042 0.00000 0.12849 0.12863 1.00552 D20 0.88886 0.00023 0.00000 0.17056 0.17068 1.05954 D21 2.89635 0.00047 0.00000 0.17833 0.17818 3.07453 D22 -1.23559 -0.00005 0.00000 0.14498 0.14523 -1.09036 D23 -1.10750 0.00017 0.00000 0.16537 0.16561 -0.94189 D24 0.90000 0.00041 0.00000 0.17315 0.17311 1.07311 D25 3.05124 -0.00011 0.00000 0.13980 0.14016 -3.09179 D26 -0.89442 0.00026 0.00000 0.16881 0.16837 -0.72604 D27 1.25603 -0.00010 0.00000 0.12742 0.12770 1.38374 D28 -3.01907 0.00008 0.00000 0.13870 0.13818 -2.88089 D29 -3.06772 -0.00001 0.00000 0.14688 0.14625 -2.92147 D30 -0.91727 -0.00038 0.00000 0.10548 0.10558 -0.81169 D31 1.09081 -0.00020 0.00000 0.11676 0.11606 1.20687 D32 1.21851 -0.00004 0.00000 0.15681 0.15635 1.37486 D33 -2.91422 -0.00040 0.00000 0.11542 0.11568 -2.79854 D34 -0.90614 -0.00022 0.00000 0.12670 0.12616 -0.77998 D35 0.01140 -0.00014 0.00000 -0.17264 -0.17257 -0.16117 D36 -1.80579 -0.00002 0.00000 -0.11131 -0.11084 -1.91663 D37 1.79771 -0.00006 0.00000 -0.09791 -0.09860 1.69911 D38 -1.77740 -0.00010 0.00000 -0.16981 -0.16909 -1.94649 D39 2.68859 0.00003 0.00000 -0.10848 -0.10736 2.58123 D40 0.00891 -0.00001 0.00000 -0.09507 -0.09512 -0.08622 D41 1.82423 -0.00026 0.00000 -0.15457 -0.15521 1.66902 D42 0.00704 -0.00014 0.00000 -0.09324 -0.09348 -0.08644 D43 -2.67264 -0.00017 0.00000 -0.07983 -0.08124 -2.75388 Item Value Threshold Converged? Maximum Force 0.001101 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.257095 0.001800 NO RMS Displacement 0.083980 0.001200 NO Predicted change in Energy=-7.730630D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178743 1.307267 -0.707802 2 1 0 0.922326 1.865204 -1.245365 3 6 0 0.223996 1.319789 0.686255 4 1 0 1.014688 1.868376 1.163729 5 6 0 -0.579647 0.391462 -1.400367 6 1 0 -1.510214 0.045384 -0.997169 7 1 0 -0.498601 0.328949 -2.470088 8 6 0 -0.516181 0.442453 1.433971 9 1 0 -0.359220 0.380309 2.495438 10 1 0 -1.486364 0.128151 1.109964 11 6 0 0.245610 -1.486567 -0.693701 12 1 0 -0.432714 -2.024302 -1.328465 13 1 0 1.211037 -1.290900 -1.114148 14 6 0 0.135342 -1.547315 0.674531 15 1 0 1.020037 -1.478769 1.272962 16 1 0 -0.686828 -2.075442 1.120254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073864 0.000000 3 C 1.394848 2.125159 0.000000 4 H 2.125153 2.410866 1.074301 0.000000 5 C 1.376046 2.109945 2.421080 3.361216 0.000000 6 H 2.128065 3.048049 2.732308 3.790503 1.071585 7 H 2.126395 2.424678 3.386209 4.226643 1.074607 8 C 2.412056 3.357434 1.369912 2.109467 2.835507 9 H 3.377781 4.223847 2.120356 2.423926 3.902053 10 H 2.732613 3.790346 2.127173 3.047382 2.682020 11 C 2.794670 3.463618 3.127360 3.911160 2.169659 12 H 3.443611 4.119623 3.958953 4.843444 2.421296 13 H 2.825105 3.171997 3.321355 3.899782 2.473623 14 C 3.171966 3.993824 2.868498 3.560830 2.928356 15 H 3.520397 4.187323 2.968136 3.348932 3.633654 16 H 3.941284 4.869725 3.541969 4.295433 3.528546 6 7 8 9 10 6 H 0.000000 7 H 1.809216 0.000000 8 C 2.656351 3.905748 0.000000 9 H 3.692596 4.967748 1.074808 0.000000 10 H 2.108892 3.719243 1.070057 1.803768 0.000000 11 C 2.349869 2.646790 2.971267 3.744550 2.976618 12 H 2.356770 2.616378 3.704443 4.517719 3.418942 13 H 3.033900 2.717599 3.532804 4.276419 3.773109 14 C 2.835335 3.716299 2.227197 2.697411 2.372070 15 H 3.725413 4.425441 2.465154 2.617817 2.981745 16 H 3.107949 4.325169 2.543095 2.833579 2.344181 11 12 13 14 15 11 C 0.000000 12 H 1.073409 0.000000 13 H 1.071033 1.812657 0.000000 14 C 1.374011 2.135929 2.102912 0.000000 15 H 2.113661 3.029111 2.402097 1.070282 0.000000 16 H 2.122887 2.462400 3.034790 1.074035 1.814587 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 -1.275823 0.744822 0.254880 2 1 0 -1.808143 1.296841 1.006607 3 6 0 -1.329317 -0.648356 0.297219 4 1 0 -1.881952 -1.111320 1.093700 5 6 0 -0.349348 1.411765 -0.513451 6 1 0 -0.027112 1.000839 -1.449185 7 1 0 -0.253974 2.478939 -0.430844 8 6 0 -0.483986 -1.419952 -0.455585 9 1 0 -0.451543 -2.483200 -0.301754 10 1 0 -0.172333 -1.102950 -1.428932 11 6 0 1.516967 0.647378 0.286548 12 1 0 2.064850 1.267596 -0.397091 13 1 0 1.346014 1.070978 1.255284 14 6 0 1.535528 -0.721767 0.172513 15 1 0 1.460256 -1.320168 1.056682 16 1 0 2.039807 -1.180898 -0.657217 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4571356 3.6276844 2.3489278 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5983910007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\diels_alder_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 0.001381 0.004264 0.018124 Ang= 2.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724224. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602319782 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000766404 -0.002088262 -0.000246050 2 1 0.000278562 0.000897304 0.000038885 3 6 0.001098195 -0.002043440 -0.003732293 4 1 -0.000421902 0.000970979 -0.000112034 5 6 -0.000698402 0.001503768 0.005101706 6 1 -0.000716800 0.001324111 -0.001542177 7 1 0.000172108 -0.000320038 0.000381063 8 6 -0.002326471 -0.002839229 0.000951036 9 1 0.000092639 -0.000547094 -0.000456946 10 1 -0.000953464 0.000614434 -0.000480404 11 6 0.003212899 0.002579145 -0.004597765 12 1 -0.000640100 -0.000112920 0.001063558 13 1 -0.000260734 -0.002001344 -0.002450830 14 6 0.000736795 0.001371849 0.004013027 15 1 -0.000430715 -0.000004472 0.001326833 16 1 0.000090987 0.000695208 0.000742390 ------------------------------------------------------------------- Cartesian Forces: Max 0.005101706 RMS 0.001754252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004709806 RMS 0.001064567 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 10 12 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07054 0.00215 0.00844 0.01362 0.01638 Eigenvalues --- 0.01836 0.02043 0.02160 0.02673 0.03110 Eigenvalues --- 0.04420 0.04568 0.04710 0.04876 0.05943 Eigenvalues --- 0.06375 0.06822 0.07037 0.07592 0.08316 Eigenvalues --- 0.08602 0.10301 0.10668 0.11913 0.12499 Eigenvalues --- 0.12934 0.16120 0.19910 0.34546 0.37608 Eigenvalues --- 0.38404 0.39047 0.40012 0.40128 0.40446 Eigenvalues --- 0.40483 0.40642 0.40842 0.41061 0.41417 Eigenvalues --- 0.47437 0.49965 Eigenvectors required to have negative eigenvalues: R8 R11 D15 D5 D12 1 0.61926 0.57274 0.17698 -0.15775 0.15727 D43 A18 D39 D8 A11 1 -0.14988 -0.14929 0.14194 -0.14100 -0.13079 RFO step: Lambda0=9.339067750D-05 Lambda=-1.42874614D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04841787 RMS(Int)= 0.00138977 Iteration 2 RMS(Cart)= 0.00164311 RMS(Int)= 0.00039308 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00039308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02931 0.00064 0.00000 0.00107 0.00107 2.03038 R2 2.63588 -0.00239 0.00000 -0.00247 -0.00241 2.63347 R3 2.60035 -0.00268 0.00000 -0.01122 -0.01124 2.58911 R4 2.03014 0.00014 0.00000 0.00039 0.00039 2.03053 R5 2.58876 0.00163 0.00000 0.00188 0.00197 2.59072 R6 2.02500 -0.00039 0.00000 -0.00133 -0.00133 2.02367 R7 2.03071 -0.00035 0.00000 -0.00030 -0.00030 2.03041 R8 4.10006 0.00034 0.00000 0.06868 0.06867 4.16873 R9 2.03109 -0.00041 0.00000 -0.00093 -0.00093 2.03016 R10 2.02211 0.00083 0.00000 0.00145 0.00145 2.02357 R11 4.20879 -0.00267 0.00000 -0.02725 -0.02729 4.18151 R12 2.02845 -0.00017 0.00000 0.00056 0.00056 2.02901 R13 2.02396 0.00036 0.00000 -0.00029 -0.00029 2.02367 R14 2.59651 0.00471 0.00000 0.00683 0.00676 2.60327 R15 2.02254 0.00039 0.00000 0.00083 0.00083 2.02337 R16 2.02963 -0.00010 0.00000 -0.00034 -0.00034 2.02929 A1 2.06369 0.00020 0.00000 0.00170 0.00161 2.06530 A2 2.06629 0.00117 0.00000 0.00987 0.00992 2.07621 A3 2.12571 -0.00118 0.00000 -0.00760 -0.00777 2.11794 A4 2.06310 -0.00069 0.00000 0.00075 0.00065 2.06376 A5 2.12025 0.00109 0.00000 0.00151 0.00148 2.12173 A6 2.07387 -0.00020 0.00000 0.00068 0.00065 2.07451 A7 2.09922 0.00008 0.00000 0.01013 0.01017 2.10939 A8 2.09227 0.00011 0.00000 0.00219 0.00211 2.09439 A9 1.77473 -0.00012 0.00000 -0.00546 -0.00605 1.76867 A10 2.00563 -0.00050 0.00000 -0.00514 -0.00520 2.00044 A11 1.49894 0.00201 0.00000 0.00260 0.00245 1.50140 A12 1.81850 -0.00110 0.00000 -0.01272 -0.01211 1.80639 A13 2.09112 0.00049 0.00000 -0.00001 -0.00022 2.09090 A14 2.10915 -0.00033 0.00000 0.00077 0.00105 2.11020 A15 1.80081 -0.00119 0.00000 -0.01747 -0.01855 1.78226 A16 1.99815 -0.00005 0.00000 0.00329 0.00331 2.00145 A17 1.81561 -0.00059 0.00000 -0.00966 -0.00901 1.80660 A18 1.47019 0.00160 0.00000 0.02050 0.02057 1.49077 A19 1.57145 0.00121 0.00000 0.01107 0.01157 1.58302 A20 1.62769 0.00031 0.00000 -0.01376 -0.01287 1.61482 A21 1.90930 -0.00147 0.00000 -0.00709 -0.00871 1.90059 A22 2.01418 -0.00061 0.00000 -0.00343 -0.00348 2.01071 A23 2.11297 -0.00137 0.00000 -0.02155 -0.02150 2.09147 A24 2.06159 0.00193 0.00000 0.02884 0.02903 2.09063 A25 1.90025 -0.00022 0.00000 0.00804 0.00622 1.90647 A26 1.56473 0.00041 0.00000 0.02202 0.02230 1.58703 A27 1.64473 -0.00102 0.00000 -0.04180 -0.04107 1.60365 A28 2.08015 0.00093 0.00000 0.01527 0.01531 2.09546 A29 2.09027 0.00010 0.00000 -0.00246 -0.00262 2.08766 A30 2.01774 -0.00069 0.00000 -0.00785 -0.00770 2.01004 D1 -0.02458 0.00029 0.00000 0.01787 0.01793 -0.00664 D2 -2.92043 -0.00066 0.00000 0.00409 0.00456 -2.91587 D3 2.86311 0.00132 0.00000 0.03736 0.03705 2.90017 D4 -0.03274 0.00037 0.00000 0.02358 0.02368 -0.00906 D5 -2.80755 0.00121 0.00000 0.00648 0.00638 -2.80117 D6 -0.12160 0.00029 0.00000 0.02311 0.02325 -0.09834 D7 1.86898 -0.00111 0.00000 0.00432 0.00481 1.87379 D8 0.58831 0.00031 0.00000 -0.01189 -0.01167 0.57663 D9 -3.00892 -0.00060 0.00000 0.00474 0.00520 -3.00372 D10 -1.01834 -0.00201 0.00000 -0.01404 -0.01325 -1.03159 D11 2.99141 0.00025 0.00000 0.00729 0.00674 2.99815 D12 -0.60450 0.00051 0.00000 0.01838 0.01818 -0.58632 D13 0.98599 0.00162 0.00000 0.03246 0.03170 1.01769 D14 0.09703 -0.00064 0.00000 -0.00659 -0.00672 0.09031 D15 2.78431 -0.00038 0.00000 0.00450 0.00472 2.78903 D16 -1.90839 0.00073 0.00000 0.01858 0.01824 -1.89015 D17 -3.12776 -0.00013 0.00000 -0.08703 -0.08702 3.06840 D18 -1.11276 -0.00066 0.00000 -0.09015 -0.09022 -1.20299 D19 1.00552 0.00119 0.00000 -0.06666 -0.06655 0.93898 D20 1.05954 -0.00060 0.00000 -0.09769 -0.09766 0.96188 D21 3.07453 -0.00113 0.00000 -0.10081 -0.10086 2.97367 D22 -1.09036 0.00072 0.00000 -0.07733 -0.07719 -1.16755 D23 -0.94189 -0.00053 0.00000 -0.09255 -0.09247 -1.03436 D24 1.07311 -0.00106 0.00000 -0.09568 -0.09568 0.97743 D25 -3.09179 0.00078 0.00000 -0.07219 -0.07200 3.11940 D26 -0.72604 -0.00074 0.00000 -0.09704 -0.09730 -0.82334 D27 1.38374 0.00038 0.00000 -0.07035 -0.07028 1.31346 D28 -2.88089 -0.00031 0.00000 -0.07768 -0.07789 -2.95878 D29 -2.92147 -0.00045 0.00000 -0.08417 -0.08446 -3.00593 D30 -0.81169 0.00067 0.00000 -0.05748 -0.05744 -0.86914 D31 1.20687 -0.00002 0.00000 -0.06481 -0.06506 1.14181 D32 1.37486 -0.00076 0.00000 -0.09225 -0.09246 1.28240 D33 -2.79854 0.00036 0.00000 -0.06556 -0.06544 -2.86398 D34 -0.77998 -0.00033 0.00000 -0.07289 -0.07306 -0.85303 D35 -0.16117 0.00099 0.00000 0.09718 0.09711 -0.06406 D36 -1.91663 0.00021 0.00000 0.05808 0.05813 -1.85850 D37 1.69911 -0.00040 0.00000 0.04855 0.04827 1.74737 D38 -1.94649 0.00115 0.00000 0.09867 0.09885 -1.84765 D39 2.58123 0.00037 0.00000 0.05957 0.05987 2.64110 D40 -0.08622 -0.00024 0.00000 0.05003 0.05001 -0.03621 D41 1.66902 0.00141 0.00000 0.09011 0.08988 1.75891 D42 -0.08644 0.00062 0.00000 0.05101 0.05091 -0.03553 D43 -2.75388 0.00001 0.00000 0.04148 0.04104 -2.71284 Item Value Threshold Converged? Maximum Force 0.004710 0.000450 NO RMS Force 0.001065 0.000300 NO Maximum Displacement 0.144659 0.001800 NO RMS Displacement 0.048458 0.001200 NO Predicted change in Energy=-7.963135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197600 1.308420 -0.700964 2 1 0 0.956711 1.864621 -1.219419 3 6 0 0.213843 1.307542 0.692515 4 1 0 0.989195 1.858503 1.192354 5 6 0 -0.571315 0.419769 -1.405407 6 1 0 -1.513340 0.084255 -1.022255 7 1 0 -0.473117 0.353049 -2.473276 8 6 0 -0.545119 0.426411 1.418528 9 1 0 -0.413769 0.359379 2.482673 10 1 0 -1.503632 0.105235 1.065303 11 6 0 0.231017 -1.507742 -0.693095 12 1 0 -0.507911 -2.040404 -1.261514 13 1 0 1.167038 -1.355954 -1.190699 14 6 0 0.183468 -1.529400 0.683503 15 1 0 1.084449 -1.427439 1.252958 16 1 0 -0.613110 -2.052196 1.178794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074432 0.000000 3 C 1.393574 2.125484 0.000000 4 H 2.124587 2.411999 1.074508 0.000000 5 C 1.370099 2.111174 2.409542 3.354626 0.000000 6 H 2.128174 3.051185 2.723973 3.783534 1.070881 7 H 2.122189 2.429283 3.377160 4.223931 1.074448 8 C 2.412844 3.358973 1.370952 2.110962 2.824064 9 H 3.377869 4.224861 2.120749 2.424995 3.891740 10 H 2.731583 3.790604 2.129374 3.050291 2.659428 11 C 2.816372 3.489482 3.137839 3.932093 2.205998 12 H 3.467936 4.170864 3.943082 4.843993 2.465193 13 H 2.877245 3.227563 3.398424 4.005409 2.494226 14 C 3.157558 3.967164 2.837119 3.519376 2.955081 15 H 3.476958 4.119056 2.924410 3.287881 3.636020 16 H 3.935033 4.853578 3.494018 4.226244 3.576375 6 7 8 9 10 6 H 0.000000 7 H 1.805485 0.000000 8 C 2.648007 3.893161 0.000000 9 H 3.683649 4.956309 1.074315 0.000000 10 H 2.087686 3.693903 1.070826 1.805915 0.000000 11 C 2.384446 2.669718 2.966864 3.739972 2.950028 12 H 2.362691 2.682945 3.642689 4.448231 3.318027 13 H 3.047458 2.693660 3.593935 4.351434 3.789075 14 C 2.897007 3.733627 2.212758 2.676041 2.379939 15 H 3.769658 4.413725 2.473796 2.636205 3.013713 16 H 3.196789 4.375205 2.491102 2.748733 2.336754 11 12 13 14 15 11 C 0.000000 12 H 1.073706 0.000000 13 H 1.070880 1.810784 0.000000 14 C 1.377589 2.126551 2.123705 0.000000 15 H 2.126479 3.038733 2.446096 1.070720 0.000000 16 H 2.124370 2.442603 3.044368 1.073856 1.810394 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 -1.297135 0.698649 0.281385 2 1 0 -1.837708 1.216160 1.052337 3 6 0 -1.294091 -0.694833 0.297177 4 1 0 -1.827748 -1.195612 1.083941 5 6 0 -0.425994 1.404473 -0.506077 6 1 0 -0.110133 1.022025 -1.455156 7 1 0 -0.358591 2.472401 -0.408994 8 6 0 -0.428388 -1.419475 -0.480615 9 1 0 -0.357181 -2.483569 -0.351051 10 1 0 -0.128174 -1.065561 -1.445646 11 6 0 1.519108 0.694466 0.254775 12 1 0 2.035157 1.263791 -0.495162 13 1 0 1.386653 1.191608 1.193971 14 6 0 1.541546 -0.682088 0.206351 15 1 0 1.459554 -1.251929 1.109124 16 1 0 2.047893 -1.176470 -0.601340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4485223 3.6196856 2.3528360 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5104957362 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\diels_alder_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 -0.000692 -0.003240 -0.016299 Ang= -1.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724168. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603111249 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054236 -0.000249353 0.000098009 2 1 -0.000059667 0.000017472 -0.000032601 3 6 -0.000166685 -0.000442576 0.000918084 4 1 -0.000079866 0.000080440 0.000046111 5 6 -0.000023905 -0.000815051 -0.000532679 6 1 -0.000014375 0.000276513 -0.000135502 7 1 0.000090015 0.000025981 0.000088114 8 6 0.000158580 0.000075690 -0.000412735 9 1 -0.000152288 -0.000195349 -0.000020244 10 1 -0.000044732 0.000359613 -0.000057614 11 6 -0.000257390 0.000305070 0.001339235 12 1 -0.000276581 0.000392054 0.000014649 13 1 -0.000056221 -0.000329930 -0.000174621 14 6 0.000616063 0.000407137 -0.001072803 15 1 0.000078489 0.000194550 -0.000140366 16 1 0.000134327 -0.000102261 0.000074965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001339235 RMS 0.000374689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001159084 RMS 0.000215729 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 10 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 --- -0.07039 0.00162 0.00862 0.01332 0.01629 Eigenvalues --- 0.01832 0.02047 0.02168 0.02658 0.03196 Eigenvalues --- 0.04167 0.04635 0.04693 0.04734 0.05952 Eigenvalues --- 0.06347 0.06849 0.06987 0.07342 0.08186 Eigenvalues --- 0.08593 0.09884 0.10637 0.11790 0.12516 Eigenvalues --- 0.12878 0.15948 0.19769 0.34382 0.37564 Eigenvalues --- 0.38418 0.39045 0.40012 0.40128 0.40445 Eigenvalues --- 0.40478 0.40625 0.40842 0.41055 0.41392 Eigenvalues --- 0.47167 0.50151 Eigenvectors required to have negative eigenvalues: R8 R11 D15 D43 D5 1 -0.61499 -0.57230 -0.17147 0.15954 0.15592 D12 D39 A18 D8 A11 1 -0.15191 -0.14858 0.14549 0.14041 0.12401 RFO step: Lambda0=1.460531925D-06 Lambda=-3.23843556D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04334034 RMS(Int)= 0.00102465 Iteration 2 RMS(Cart)= 0.00128966 RMS(Int)= 0.00033029 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00033029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03038 -0.00002 0.00000 0.00012 0.00012 2.03051 R2 2.63347 0.00047 0.00000 0.00498 0.00522 2.63869 R3 2.58911 0.00021 0.00000 -0.00148 -0.00130 2.58781 R4 2.03053 0.00001 0.00000 -0.00003 -0.00003 2.03049 R5 2.59072 -0.00071 0.00000 -0.00952 -0.00944 2.58128 R6 2.02367 -0.00012 0.00000 -0.00013 -0.00013 2.02354 R7 2.03041 -0.00008 0.00000 -0.00081 -0.00081 2.02960 R8 4.16873 -0.00051 0.00000 -0.01212 -0.01216 4.15657 R9 2.03016 -0.00003 0.00000 -0.00033 -0.00033 2.02983 R10 2.02357 -0.00005 0.00000 -0.00030 -0.00030 2.02327 R11 4.18151 -0.00015 0.00000 0.01951 0.01939 4.20090 R12 2.02901 -0.00001 0.00000 0.00005 0.00005 2.02906 R13 2.02367 -0.00001 0.00000 -0.00005 -0.00005 2.02362 R14 2.60327 -0.00116 0.00000 -0.01757 -0.01782 2.58545 R15 2.02337 0.00001 0.00000 -0.00021 -0.00021 2.02315 R16 2.02929 -0.00002 0.00000 -0.00045 -0.00045 2.02885 A1 2.06530 -0.00004 0.00000 -0.00357 -0.00349 2.06181 A2 2.07621 -0.00010 0.00000 -0.00172 -0.00165 2.07457 A3 2.11794 0.00015 0.00000 0.00584 0.00564 2.12359 A4 2.06376 0.00003 0.00000 -0.00158 -0.00149 2.06227 A5 2.12173 -0.00003 0.00000 0.00118 0.00088 2.12261 A6 2.07451 -0.00001 0.00000 0.00057 0.00075 2.07526 A7 2.10939 -0.00018 0.00000 -0.00261 -0.00263 2.10676 A8 2.09439 0.00019 0.00000 -0.00241 -0.00228 2.09210 A9 1.76867 -0.00049 0.00000 -0.00073 -0.00148 1.76719 A10 2.00044 -0.00002 0.00000 0.00363 0.00361 2.00404 A11 1.50140 0.00035 0.00000 0.01052 0.01069 1.51208 A12 1.80639 0.00015 0.00000 -0.00568 -0.00529 1.80111 A13 2.09090 0.00006 0.00000 0.00031 0.00010 2.09100 A14 2.11020 -0.00001 0.00000 0.00802 0.00802 2.11822 A15 1.78226 -0.00035 0.00000 -0.02910 -0.02967 1.75259 A16 2.00145 -0.00005 0.00000 0.00151 0.00147 2.00292 A17 1.80660 0.00006 0.00000 -0.00748 -0.00723 1.79937 A18 1.49077 0.00030 0.00000 0.01671 0.01682 1.50759 A19 1.58302 -0.00032 0.00000 -0.00006 0.00057 1.58359 A20 1.61482 -0.00003 0.00000 -0.02175 -0.02119 1.59363 A21 1.90059 0.00029 0.00000 0.01267 0.01114 1.91173 A22 2.01071 -0.00003 0.00000 -0.00398 -0.00412 2.00659 A23 2.09147 0.00007 0.00000 0.00441 0.00449 2.09596 A24 2.09063 -0.00003 0.00000 0.00285 0.00302 2.09365 A25 1.90647 0.00018 0.00000 -0.00086 -0.00244 1.90403 A26 1.58703 -0.00002 0.00000 0.00875 0.00950 1.59653 A27 1.60365 -0.00011 0.00000 -0.02283 -0.02223 1.58142 A28 2.09546 0.00007 0.00000 -0.00037 -0.00037 2.09509 A29 2.08766 -0.00013 0.00000 0.00649 0.00658 2.09424 A30 2.01004 0.00004 0.00000 0.00033 0.00027 2.01031 D1 -0.00664 0.00000 0.00000 0.01032 0.01025 0.00361 D2 -2.91587 0.00005 0.00000 0.00940 0.00946 -2.90641 D3 2.90017 0.00001 0.00000 0.01274 0.01247 2.91263 D4 -0.00906 0.00006 0.00000 0.01182 0.01167 0.00261 D5 -2.80117 0.00009 0.00000 0.01141 0.01123 -2.78994 D6 -0.09834 0.00007 0.00000 0.00865 0.00871 -0.08964 D7 1.87379 0.00000 0.00000 -0.00005 0.00005 1.87384 D8 0.57663 0.00007 0.00000 0.00921 0.00924 0.58587 D9 -3.00372 0.00005 0.00000 0.00645 0.00671 -2.99702 D10 -1.03159 -0.00002 0.00000 -0.00225 -0.00195 -1.03354 D11 2.99815 -0.00016 0.00000 -0.01824 -0.01846 2.97969 D12 -0.58632 -0.00016 0.00000 0.00772 0.00770 -0.57862 D13 1.01769 -0.00001 0.00000 0.01184 0.01133 1.02902 D14 0.09031 -0.00012 0.00000 -0.01889 -0.01897 0.07135 D15 2.78903 -0.00012 0.00000 0.00707 0.00719 2.79622 D16 -1.89015 0.00003 0.00000 0.01119 0.01082 -1.87933 D17 3.06840 -0.00016 0.00000 -0.06960 -0.06959 2.99881 D18 -1.20299 -0.00021 0.00000 -0.07433 -0.07432 -1.27731 D19 0.93898 -0.00018 0.00000 -0.07723 -0.07732 0.86166 D20 0.96188 -0.00002 0.00000 -0.06893 -0.06891 0.89296 D21 2.97367 -0.00008 0.00000 -0.07367 -0.07364 2.90003 D22 -1.16755 -0.00004 0.00000 -0.07657 -0.07664 -1.24419 D23 -1.03436 -0.00009 0.00000 -0.07492 -0.07490 -1.10926 D24 0.97743 -0.00014 0.00000 -0.07966 -0.07963 0.89781 D25 3.11940 -0.00011 0.00000 -0.08256 -0.08263 3.03677 D26 -0.82334 -0.00029 0.00000 -0.08551 -0.08514 -0.90849 D27 1.31346 -0.00018 0.00000 -0.08241 -0.08210 1.23135 D28 -2.95878 -0.00015 0.00000 -0.08245 -0.08226 -3.04104 D29 -3.00593 -0.00023 0.00000 -0.06971 -0.06972 -3.07565 D30 -0.86914 -0.00012 0.00000 -0.06661 -0.06668 -0.93581 D31 1.14181 -0.00008 0.00000 -0.06665 -0.06683 1.07498 D32 1.28240 -0.00025 0.00000 -0.07491 -0.07484 1.20756 D33 -2.86398 -0.00014 0.00000 -0.07181 -0.07180 -2.93578 D34 -0.85303 -0.00010 0.00000 -0.07186 -0.07195 -0.92499 D35 -0.06406 0.00007 0.00000 0.09028 0.09047 0.02641 D36 -1.85850 -0.00006 0.00000 0.08006 0.08037 -1.77813 D37 1.74737 -0.00001 0.00000 0.06432 0.06422 1.81160 D38 -1.84765 0.00024 0.00000 0.07989 0.08014 -1.76751 D39 2.64110 0.00011 0.00000 0.06968 0.07004 2.71114 D40 -0.03621 0.00016 0.00000 0.05393 0.05389 0.01768 D41 1.75891 0.00021 0.00000 0.07299 0.07289 1.83179 D42 -0.03553 0.00009 0.00000 0.06277 0.06279 0.02726 D43 -2.71284 0.00013 0.00000 0.04703 0.04664 -2.66620 Item Value Threshold Converged? Maximum Force 0.001159 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.150311 0.001800 NO RMS Displacement 0.043386 0.001200 NO Predicted change in Energy=-1.850589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210611 1.295403 -0.690084 2 1 0 0.989211 1.840783 -1.190970 3 6 0 0.198685 1.297632 0.706201 4 1 0 0.966456 1.847281 1.218981 5 6 0 -0.555113 0.421052 -1.414284 6 1 0 -1.514602 0.108312 -1.056222 7 1 0 -0.426474 0.351988 -2.478333 8 6 0 -0.575530 0.425244 1.417090 9 1 0 -0.453593 0.348429 2.481519 10 1 0 -1.526204 0.097110 1.049830 11 6 0 0.201461 -1.513305 -0.690447 12 1 0 -0.577597 -2.030943 -1.217723 13 1 0 1.113136 -1.389578 -1.238412 14 6 0 0.221304 -1.513821 0.677569 15 1 0 1.143828 -1.365639 1.200247 16 1 0 -0.533569 -2.045897 1.225039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074498 0.000000 3 C 1.396337 2.125842 0.000000 4 H 2.126123 2.410067 1.074491 0.000000 5 C 1.369412 2.109608 2.415172 3.359075 0.000000 6 H 2.125936 3.047737 2.730562 3.788959 1.070810 7 H 2.119845 2.424454 3.380284 4.224486 1.074020 8 C 2.411509 3.354720 1.365955 2.106931 2.831450 9 H 3.375943 4.218529 2.116177 2.420144 3.897802 10 H 2.734910 3.793270 2.129454 3.050421 2.668297 11 C 2.808723 3.481521 3.138789 3.940136 2.199564 12 H 3.458938 4.176825 3.922181 4.833451 2.459964 13 H 2.885193 3.233086 3.440761 4.066639 2.468272 14 C 3.124473 3.915928 2.811690 3.485023 2.953372 15 H 3.394906 4.002871 2.868865 3.217867 3.593666 16 H 3.922472 4.823095 3.461874 4.172163 3.612800 6 7 8 9 10 6 H 0.000000 7 H 1.807153 0.000000 8 C 2.664502 3.898961 0.000000 9 H 3.701217 4.959928 1.074142 0.000000 10 H 2.106113 3.704362 1.070669 1.806486 0.000000 11 C 2.389206 2.658977 2.967052 3.735843 2.933740 12 H 2.341041 2.700063 3.602096 4.400134 3.251194 13 H 3.030161 2.634551 3.632749 4.394679 3.796368 14 C 2.941210 3.722980 2.223018 2.679123 2.405715 15 H 3.785687 4.352935 2.492083 2.670476 3.048169 16 H 3.287429 4.413195 2.478948 2.705169 2.368228 11 12 13 14 15 11 C 0.000000 12 H 1.073732 0.000000 13 H 1.070853 1.808412 0.000000 14 C 1.368160 2.120799 2.117023 0.000000 15 H 2.117683 3.041793 2.438970 1.070607 0.000000 16 H 2.119672 2.443204 3.034960 1.073620 1.810255 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 -1.255997 0.739959 0.297318 2 1 0 -1.762069 1.263328 1.087585 3 6 0 -1.311418 -0.655262 0.290636 4 1 0 -1.860428 -1.144692 1.073948 5 6 0 -0.374563 1.428334 -0.492936 6 1 0 -0.100071 1.056020 -1.458684 7 1 0 -0.261998 2.489345 -0.370033 8 6 0 -0.486523 -1.400884 -0.502729 9 1 0 -0.447013 -2.467123 -0.378821 10 1 0 -0.168954 -1.048963 -1.462747 11 6 0 1.549571 0.633671 0.217207 12 1 0 2.066865 1.138770 -0.576633 13 1 0 1.469876 1.188444 1.129676 14 6 0 1.498769 -0.733319 0.242108 15 1 0 1.354363 -1.247454 1.170015 16 1 0 1.990388 -1.302668 -0.523929 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4319599 3.6473728 2.3651547 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8134141819 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\diels_alder_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999814 0.000256 -0.001445 0.019241 Ang= 2.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603048240 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000634116 0.001334470 -0.000495689 2 1 0.000138157 -0.000111430 -0.000010294 3 6 0.000346039 0.001935520 -0.002139008 4 1 0.000263212 -0.000303681 -0.000036836 5 6 0.000215476 0.003003716 0.000876631 6 1 0.000167481 -0.000802342 0.000068455 7 1 -0.000243707 -0.000070876 -0.000194482 8 6 0.000009273 -0.000806727 0.001893636 9 1 -0.000696315 0.000305847 0.000284992 10 1 0.000430289 -0.000563913 -0.000654950 11 6 0.000856455 -0.001789975 -0.005602119 12 1 0.000041337 -0.000693921 0.000433573 13 1 -0.000060960 0.000232674 -0.000152305 14 6 -0.000564196 -0.001721222 0.005391003 15 1 0.000052661 -0.000344981 0.000152963 16 1 -0.000321087 0.000396842 0.000184429 ------------------------------------------------------------------- Cartesian Forces: Max 0.005602119 RMS 0.001416907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005542314 RMS 0.000844379 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 12 13 14 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07089 0.00227 0.01035 0.01491 0.01730 Eigenvalues --- 0.01946 0.02061 0.02310 0.03204 0.03362 Eigenvalues --- 0.03875 0.04642 0.04699 0.04756 0.06056 Eigenvalues --- 0.06467 0.06817 0.07020 0.07408 0.08110 Eigenvalues --- 0.08589 0.10217 0.10594 0.11861 0.12540 Eigenvalues --- 0.12852 0.16892 0.19776 0.35190 0.37664 Eigenvalues --- 0.38475 0.39061 0.40012 0.40131 0.40446 Eigenvalues --- 0.40477 0.40627 0.40842 0.41055 0.41441 Eigenvalues --- 0.47186 0.51247 Eigenvectors required to have negative eigenvalues: R11 R8 D39 D43 D5 1 -0.60665 -0.57018 -0.19435 0.16047 0.15461 D15 D8 D12 R14 A18 1 -0.15399 0.13506 -0.13446 0.13138 0.11960 RFO step: Lambda0=2.437776366D-05 Lambda=-3.48388318D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01470859 RMS(Int)= 0.00011898 Iteration 2 RMS(Cart)= 0.00014185 RMS(Int)= 0.00004836 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03051 0.00005 0.00000 -0.00005 -0.00005 2.03045 R2 2.63869 -0.00048 0.00000 -0.00397 -0.00394 2.63476 R3 2.58781 -0.00031 0.00000 0.00203 0.00202 2.58984 R4 2.03049 0.00002 0.00000 -0.00005 -0.00005 2.03044 R5 2.58128 0.00256 0.00000 0.00792 0.00795 2.58923 R6 2.02354 0.00011 0.00000 -0.00004 -0.00004 2.02350 R7 2.02960 0.00017 0.00000 0.00055 0.00055 2.03015 R8 4.15657 0.00256 0.00000 0.01480 0.01479 4.17137 R9 2.02983 0.00018 0.00000 0.00039 0.00039 2.03023 R10 2.02327 0.00002 0.00000 0.00028 0.00028 2.02355 R11 4.20090 0.00089 0.00000 -0.02314 -0.02316 4.17774 R12 2.02906 0.00009 0.00000 0.00012 0.00012 2.02918 R13 2.02362 0.00005 0.00000 -0.00008 -0.00008 2.02353 R14 2.58545 0.00554 0.00000 0.01590 0.01588 2.60132 R15 2.02315 0.00007 0.00000 0.00025 0.00025 2.02341 R16 2.02885 0.00012 0.00000 0.00017 0.00017 2.02901 A1 2.06181 0.00033 0.00000 0.00242 0.00244 2.06425 A2 2.07457 0.00031 0.00000 0.00114 0.00114 2.07571 A3 2.12359 -0.00067 0.00000 -0.00357 -0.00359 2.12000 A4 2.06227 0.00009 0.00000 0.00232 0.00231 2.06458 A5 2.12261 -0.00003 0.00000 -0.00213 -0.00211 2.12050 A6 2.07526 -0.00004 0.00000 -0.00013 -0.00013 2.07513 A7 2.10676 0.00025 0.00000 0.00065 0.00066 2.10742 A8 2.09210 -0.00035 0.00000 0.00167 0.00165 2.09376 A9 1.76719 0.00203 0.00000 0.00842 0.00833 1.77553 A10 2.00404 0.00002 0.00000 -0.00310 -0.00309 2.00095 A11 1.51208 -0.00134 0.00000 -0.01232 -0.01228 1.49981 A12 1.80111 -0.00063 0.00000 0.00442 0.00441 1.80551 A13 2.09100 0.00015 0.00000 0.00290 0.00264 2.09364 A14 2.11822 -0.00047 0.00000 -0.00895 -0.00892 2.10930 A15 1.75259 0.00171 0.00000 0.02155 0.02151 1.77410 A16 2.00292 0.00014 0.00000 -0.00209 -0.00211 2.00081 A17 1.79937 -0.00039 0.00000 0.00741 0.00728 1.80665 A18 1.50759 -0.00107 0.00000 -0.01131 -0.01123 1.49636 A19 1.58359 0.00083 0.00000 0.00517 0.00518 1.58877 A20 1.59363 0.00023 0.00000 0.00769 0.00774 1.60137 A21 1.91173 -0.00099 0.00000 -0.00581 -0.00591 1.90582 A22 2.00659 0.00006 0.00000 0.00267 0.00263 2.00921 A23 2.09596 -0.00043 0.00000 -0.00610 -0.00608 2.08988 A24 2.09365 0.00038 0.00000 0.00085 0.00086 2.09451 A25 1.90403 -0.00092 0.00000 0.00009 0.00000 1.90403 A26 1.59653 0.00049 0.00000 0.00446 0.00450 1.60103 A27 1.58142 0.00013 0.00000 0.00702 0.00707 1.58849 A28 2.09509 -0.00003 0.00000 -0.00069 -0.00070 2.09439 A29 2.09424 0.00029 0.00000 -0.00408 -0.00409 2.09015 A30 2.01031 -0.00012 0.00000 -0.00004 -0.00008 2.01023 D1 0.00361 0.00012 0.00000 -0.00041 -0.00043 0.00318 D2 -2.90641 0.00004 0.00000 -0.00072 -0.00075 -2.90716 D3 2.91263 0.00008 0.00000 -0.00026 -0.00029 2.91234 D4 0.00261 0.00001 0.00000 -0.00058 -0.00061 0.00200 D5 -2.78994 -0.00010 0.00000 -0.00148 -0.00151 -2.79144 D6 -0.08964 -0.00030 0.00000 -0.00428 -0.00429 -0.09393 D7 1.87384 0.00020 0.00000 0.00789 0.00787 1.88171 D8 0.58587 -0.00007 0.00000 -0.00179 -0.00181 0.58406 D9 -2.99702 -0.00026 0.00000 -0.00459 -0.00459 -3.00161 D10 -1.03354 0.00023 0.00000 0.00758 0.00757 -1.02597 D11 2.97969 0.00081 0.00000 0.01964 0.01965 2.99935 D12 -0.57862 0.00036 0.00000 -0.00357 -0.00353 -0.58214 D13 1.02902 0.00004 0.00000 -0.00558 -0.00566 1.02336 D14 0.07135 0.00071 0.00000 0.01901 0.01902 0.09036 D15 2.79622 0.00027 0.00000 -0.00420 -0.00416 2.79206 D16 -1.87933 -0.00005 0.00000 -0.00621 -0.00630 -1.88562 D17 2.99881 -0.00016 0.00000 0.01087 0.01083 3.00964 D18 -1.27731 -0.00007 0.00000 0.01389 0.01387 -1.26343 D19 0.86166 0.00020 0.00000 0.01670 0.01665 0.87831 D20 0.89296 -0.00025 0.00000 0.01222 0.01221 0.90517 D21 2.90003 -0.00016 0.00000 0.01523 0.01525 2.91528 D22 -1.24419 0.00011 0.00000 0.01804 0.01803 -1.22616 D23 -1.10926 0.00006 0.00000 0.01806 0.01806 -1.09121 D24 0.89781 0.00015 0.00000 0.02108 0.02110 0.91891 D25 3.03677 0.00042 0.00000 0.02389 0.02388 3.06065 D26 -0.90849 0.00063 0.00000 0.02456 0.02465 -0.88383 D27 1.23135 0.00058 0.00000 0.02574 0.02582 1.25717 D28 -3.04104 0.00047 0.00000 0.02604 0.02613 -3.01491 D29 -3.07565 -0.00008 0.00000 0.00982 0.00976 -3.06590 D30 -0.93581 -0.00014 0.00000 0.01100 0.01092 -0.92489 D31 1.07498 -0.00024 0.00000 0.01130 0.01123 1.08622 D32 1.20756 0.00003 0.00000 0.01426 0.01426 1.22182 D33 -2.93578 -0.00003 0.00000 0.01544 0.01542 -2.92036 D34 -0.92499 -0.00014 0.00000 0.01574 0.01573 -0.90925 D35 0.02641 0.00008 0.00000 -0.02292 -0.02291 0.00349 D36 -1.77813 0.00010 0.00000 -0.02824 -0.02822 -1.80635 D37 1.81160 -0.00022 0.00000 -0.01604 -0.01605 1.79555 D38 -1.76751 -0.00008 0.00000 -0.02247 -0.02246 -1.78997 D39 2.71114 -0.00006 0.00000 -0.02779 -0.02777 2.68337 D40 0.01768 -0.00039 0.00000 -0.01559 -0.01560 0.00208 D41 1.83179 -0.00011 0.00000 -0.01674 -0.01676 1.81504 D42 0.02726 -0.00008 0.00000 -0.02206 -0.02206 0.00520 D43 -2.66620 -0.00041 0.00000 -0.00986 -0.00989 -2.67609 Item Value Threshold Converged? Maximum Force 0.005542 0.000450 NO RMS Force 0.000844 0.000300 NO Maximum Displacement 0.052320 0.001800 NO RMS Displacement 0.014685 0.001200 NO Predicted change in Energy=-1.642032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207159 1.308013 -0.693317 2 1 0 0.975532 1.862588 -1.199810 3 6 0 0.204209 1.305940 0.700931 4 1 0 0.968520 1.861337 1.212631 5 6 0 -0.556088 0.425020 -1.411648 6 1 0 -1.508322 0.100251 -1.045086 7 1 0 -0.440286 0.359368 -2.477680 8 6 0 -0.559882 0.419773 1.413821 9 1 0 -0.446537 0.350196 2.479907 10 1 0 -1.509506 0.091556 1.043495 11 6 0 0.207321 -1.517030 -0.691764 12 1 0 -0.564638 -2.039879 -1.224442 13 1 0 1.125470 -1.392267 -1.228482 14 6 0 0.209578 -1.520312 0.684791 15 1 0 1.128837 -1.393326 1.218951 16 1 0 -0.559358 -2.047180 1.217704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074470 0.000000 3 C 1.394253 2.125468 0.000000 4 H 2.125670 2.412451 1.074465 0.000000 5 C 1.370483 2.111241 2.411859 3.357719 0.000000 6 H 2.127277 3.049476 2.726724 3.785955 1.070791 7 H 2.122043 2.428407 3.378601 4.225996 1.074311 8 C 2.411919 3.357124 1.370160 2.110592 2.825477 9 H 3.378473 4.224918 2.121715 2.427329 3.893816 10 H 2.728227 3.787399 2.128121 3.049811 2.654795 11 C 2.825044 3.502867 3.147820 3.952152 2.207393 12 H 3.476514 4.195472 3.936076 4.848648 2.472012 13 H 2.901932 3.258433 3.442627 4.070578 2.482683 14 C 3.146206 3.947458 2.826303 3.505732 2.960679 15 H 3.435621 4.058927 2.899883 3.258615 3.614610 16 H 3.936606 4.846292 3.477572 4.196539 3.609055 6 7 8 9 10 6 H 0.000000 7 H 1.805594 0.000000 8 C 2.654780 3.893807 0.000000 9 H 3.689911 4.957600 1.074350 0.000000 10 H 2.088600 3.689666 1.070819 1.805569 0.000000 11 C 2.384086 2.670161 2.961974 3.738123 2.923383 12 H 2.345818 2.709696 3.606985 4.410058 3.252588 13 H 3.032837 2.660885 3.620174 4.388568 3.782421 14 C 2.927436 3.735873 2.210765 2.674271 2.383703 15 H 3.783021 4.381685 2.485372 2.666774 3.032576 16 H 3.260707 4.411521 2.474736 2.711696 2.346769 11 12 13 14 15 11 C 0.000000 12 H 1.073796 0.000000 13 H 1.070808 1.809940 0.000000 14 C 1.376561 2.124743 2.125057 0.000000 15 H 2.124930 3.042377 2.447436 1.070742 0.000000 16 H 2.124834 2.442163 3.041608 1.073708 1.810395 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 -1.291285 0.702322 0.290553 2 1 0 -1.825532 1.213123 1.070392 3 6 0 -1.298319 -0.691912 0.289045 4 1 0 -1.840081 -1.199281 1.065927 5 6 0 -0.420649 1.414188 -0.492686 6 1 0 -0.119283 1.044641 -1.451439 7 1 0 -0.345554 2.479876 -0.379492 8 6 0 -0.433811 -1.411258 -0.493582 9 1 0 -0.368673 -2.477670 -0.380658 10 1 0 -0.124162 -1.043953 -1.450587 11 6 0 1.533009 0.682386 0.228610 12 1 0 2.042200 1.210938 -0.555224 13 1 0 1.431951 1.220752 1.148707 14 6 0 1.527413 -0.694159 0.232263 15 1 0 1.417211 -1.226632 1.154660 16 1 0 2.033777 -1.231198 -0.547501 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4460657 3.6222913 2.3528401 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5221194974 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\diels_alder_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 -0.000684 0.001237 -0.015670 Ang= -1.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603205659 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098948 -0.000141216 -0.000115173 2 1 -0.000021658 0.000010666 -0.000015822 3 6 0.000013877 -0.000030062 0.000006241 4 1 0.000095453 -0.000085827 -0.000038871 5 6 0.000026142 0.000139373 0.000245412 6 1 -0.000046712 -0.000015951 -0.000028859 7 1 0.000053437 -0.000045050 0.000027099 8 6 -0.000116570 -0.000300951 -0.000087319 9 1 0.000002055 0.000008194 -0.000038214 10 1 -0.000005590 0.000137771 0.000004185 11 6 0.000005324 0.000143056 0.000300590 12 1 0.000029189 -0.000106069 0.000083613 13 1 0.000053404 0.000042580 0.000101202 14 6 -0.000038966 0.000353170 -0.000390811 15 1 0.000081277 -0.000127993 -0.000055213 16 1 -0.000031714 0.000018308 0.000001940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390811 RMS 0.000123806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000526737 RMS 0.000084160 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 12 13 14 16 17 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 --- -0.06936 0.00095 0.01018 0.01457 0.01811 Eigenvalues --- 0.01955 0.02069 0.02305 0.03270 0.03435 Eigenvalues --- 0.03881 0.04640 0.04785 0.04874 0.06076 Eigenvalues --- 0.06576 0.06943 0.07083 0.07461 0.08079 Eigenvalues --- 0.08589 0.10291 0.10635 0.11870 0.12574 Eigenvalues --- 0.12879 0.17033 0.19825 0.35359 0.37688 Eigenvalues --- 0.38474 0.39066 0.40012 0.40133 0.40446 Eigenvalues --- 0.40480 0.40629 0.40842 0.41056 0.41458 Eigenvalues --- 0.47278 0.51491 Eigenvectors required to have negative eigenvalues: R11 R8 D39 D5 D15 1 0.58539 0.58515 0.19685 -0.16037 0.15710 D43 D8 D12 R14 A18 1 -0.15193 -0.14797 0.13949 -0.13678 -0.11802 RFO step: Lambda0=4.164178989D-07 Lambda=-1.18543620D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00891071 RMS(Int)= 0.00004252 Iteration 2 RMS(Cart)= 0.00005232 RMS(Int)= 0.00001136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 0.00000 0.00000 -0.00003 -0.00003 2.03042 R2 2.63476 -0.00007 0.00000 0.00066 0.00066 2.63542 R3 2.58984 -0.00026 0.00000 -0.00203 -0.00203 2.58781 R4 2.03044 0.00001 0.00000 0.00003 0.00003 2.03048 R5 2.58923 -0.00003 0.00000 -0.00065 -0.00065 2.58858 R6 2.02350 0.00004 0.00000 0.00027 0.00027 2.02377 R7 2.03015 -0.00002 0.00000 -0.00002 -0.00002 2.03013 R8 4.17137 -0.00008 0.00000 0.00309 0.00309 4.17446 R9 2.03023 -0.00004 0.00000 -0.00024 -0.00024 2.02999 R10 2.02355 -0.00004 0.00000 -0.00022 -0.00022 2.02334 R11 4.17774 -0.00021 0.00000 0.00162 0.00162 4.17936 R12 2.02918 -0.00001 0.00000 -0.00011 -0.00011 2.02907 R13 2.02353 0.00000 0.00000 -0.00004 -0.00004 2.02349 R14 2.60132 -0.00053 0.00000 -0.00303 -0.00304 2.59828 R15 2.02341 0.00003 0.00000 0.00009 0.00009 2.02350 R16 2.02901 0.00001 0.00000 0.00013 0.00013 2.02915 A1 2.06425 0.00002 0.00000 -0.00011 -0.00010 2.06415 A2 2.07571 -0.00003 0.00000 -0.00046 -0.00046 2.07525 A3 2.12000 0.00000 0.00000 -0.00008 -0.00010 2.11990 A4 2.06458 -0.00003 0.00000 -0.00104 -0.00104 2.06354 A5 2.12050 -0.00001 0.00000 0.00060 0.00059 2.12109 A6 2.07513 0.00003 0.00000 0.00018 0.00019 2.07532 A7 2.10742 0.00007 0.00000 0.00196 0.00196 2.10938 A8 2.09376 -0.00002 0.00000 0.00018 0.00018 2.09393 A9 1.77553 -0.00011 0.00000 -0.00408 -0.00410 1.77143 A10 2.00095 -0.00001 0.00000 -0.00039 -0.00039 2.00056 A11 1.49981 0.00006 0.00000 0.00171 0.00171 1.50152 A12 1.80551 0.00000 0.00000 -0.00130 -0.00129 1.80422 A13 2.09364 0.00002 0.00000 -0.00114 -0.00114 2.09250 A14 2.10930 -0.00003 0.00000 0.00114 0.00114 2.11044 A15 1.77410 -0.00017 0.00000 -0.00208 -0.00211 1.77199 A16 2.00081 0.00000 0.00000 0.00089 0.00089 2.00170 A17 1.80665 0.00001 0.00000 -0.00179 -0.00179 1.80487 A18 1.49636 0.00019 0.00000 0.00228 0.00229 1.49865 A19 1.58877 0.00004 0.00000 -0.00035 -0.00033 1.58845 A20 1.60137 0.00002 0.00000 0.00200 0.00203 1.60339 A21 1.90582 0.00002 0.00000 -0.00167 -0.00172 1.90409 A22 2.00921 0.00006 0.00000 0.00160 0.00160 2.01081 A23 2.08988 -0.00007 0.00000 0.00021 0.00021 2.09009 A24 2.09451 -0.00003 0.00000 -0.00162 -0.00162 2.09288 A25 1.90403 0.00008 0.00000 0.00218 0.00213 1.90616 A26 1.60103 0.00004 0.00000 -0.00288 -0.00286 1.59817 A27 1.58849 -0.00004 0.00000 0.00054 0.00056 1.58905 A28 2.09439 -0.00004 0.00000 0.00056 0.00056 2.09495 A29 2.09015 -0.00002 0.00000 -0.00052 -0.00051 2.08964 A30 2.01023 0.00003 0.00000 -0.00004 -0.00004 2.01018 D1 0.00318 -0.00004 0.00000 -0.00536 -0.00536 -0.00217 D2 -2.90716 -0.00003 0.00000 -0.00411 -0.00410 -2.91126 D3 2.91234 -0.00007 0.00000 -0.00862 -0.00863 2.90372 D4 0.00200 -0.00006 0.00000 -0.00737 -0.00737 -0.00537 D5 -2.79144 -0.00002 0.00000 -0.00376 -0.00377 -2.79521 D6 -0.09393 0.00005 0.00000 0.00068 0.00068 -0.09324 D7 1.88171 -0.00005 0.00000 -0.00378 -0.00377 1.87795 D8 0.58406 0.00000 0.00000 -0.00052 -0.00052 0.58354 D9 -3.00161 0.00008 0.00000 0.00392 0.00393 -2.99768 D10 -1.02597 -0.00002 0.00000 -0.00054 -0.00052 -1.02649 D11 2.99935 -0.00001 0.00000 -0.00053 -0.00053 2.99881 D12 -0.58214 -0.00003 0.00000 0.00203 0.00203 -0.58012 D13 1.02336 0.00009 0.00000 0.00374 0.00373 1.02709 D14 0.09036 0.00001 0.00000 0.00089 0.00089 0.09125 D15 2.79206 -0.00001 0.00000 0.00344 0.00345 2.79550 D16 -1.88562 0.00012 0.00000 0.00515 0.00515 -1.88047 D17 3.00964 0.00004 0.00000 0.01564 0.01564 3.02528 D18 -1.26343 0.00010 0.00000 0.01730 0.01730 -1.24614 D19 0.87831 0.00009 0.00000 0.01597 0.01596 0.89427 D20 0.90517 -0.00004 0.00000 0.01346 0.01346 0.91863 D21 2.91528 0.00002 0.00000 0.01512 0.01512 2.93041 D22 -1.22616 0.00001 0.00000 0.01379 0.01378 -1.21237 D23 -1.09121 -0.00004 0.00000 0.01351 0.01351 -1.07769 D24 0.91891 0.00003 0.00000 0.01517 0.01517 0.93408 D25 3.06065 0.00001 0.00000 0.01383 0.01383 3.07448 D26 -0.88383 -0.00004 0.00000 0.01299 0.01300 -0.87084 D27 1.25717 -0.00005 0.00000 0.01292 0.01292 1.27010 D28 -3.01491 -0.00002 0.00000 0.01280 0.01281 -3.00210 D29 -3.06590 0.00001 0.00000 0.01592 0.01592 -3.04997 D30 -0.92489 0.00000 0.00000 0.01585 0.01585 -0.90904 D31 1.08622 0.00003 0.00000 0.01574 0.01574 1.10195 D32 1.22182 -0.00003 0.00000 0.01453 0.01453 1.23635 D33 -2.92036 -0.00004 0.00000 0.01446 0.01446 -2.90590 D34 -0.90925 -0.00002 0.00000 0.01434 0.01434 -0.89491 D35 0.00349 0.00000 0.00000 -0.01665 -0.01665 -0.01316 D36 -1.80635 -0.00008 0.00000 -0.01479 -0.01478 -1.82113 D37 1.79555 -0.00001 0.00000 -0.01478 -0.01478 1.78076 D38 -1.78997 -0.00003 0.00000 -0.01521 -0.01520 -1.80517 D39 2.68337 -0.00012 0.00000 -0.01334 -0.01333 2.67004 D40 0.00208 -0.00004 0.00000 -0.01333 -0.01333 -0.01125 D41 1.81504 0.00003 0.00000 -0.01607 -0.01608 1.79896 D42 0.00520 -0.00005 0.00000 -0.01421 -0.01421 -0.00902 D43 -2.67609 0.00002 0.00000 -0.01420 -0.01422 -2.69031 Item Value Threshold Converged? Maximum Force 0.000527 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.031880 0.001800 NO RMS Displacement 0.008913 0.001200 NO Predicted change in Energy=-5.757649D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203223 1.307359 -0.695450 2 1 0 0.970275 1.860991 -1.204936 3 6 0 0.207054 1.303674 0.699144 4 1 0 0.978368 1.853138 1.206763 5 6 0 -0.561850 0.424880 -1.410413 6 1 0 -1.512033 0.096922 -1.040954 7 1 0 -0.448786 0.357821 -2.476638 8 6 0 -0.558496 0.421903 1.415254 9 1 0 -0.438772 0.351384 2.480454 10 1 0 -1.511269 0.097685 1.049859 11 6 0 0.214673 -1.514102 -0.691274 12 1 0 -0.547768 -2.041828 -1.232665 13 1 0 1.137468 -1.379467 -1.217490 14 6 0 0.204050 -1.520907 0.683622 15 1 0 1.118642 -1.400003 1.227217 16 1 0 -0.572770 -2.045402 1.207507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074455 0.000000 3 C 1.394604 2.125707 0.000000 4 H 2.125356 2.411725 1.074483 0.000000 5 C 1.369409 2.109986 2.411167 3.355861 0.000000 6 H 2.127589 3.049701 2.727535 3.786637 1.070935 7 H 2.121172 2.427031 3.377922 4.223765 1.074298 8 C 2.412326 3.357604 1.369817 2.110416 2.825670 9 H 3.378226 4.224503 2.120616 2.426075 3.893507 10 H 2.729267 3.788325 2.128390 3.050332 2.657328 11 C 2.821487 3.496574 3.142162 3.940061 2.209027 12 H 3.474140 4.187747 3.936245 4.842589 2.473144 13 H 2.892123 3.244792 3.426136 4.043767 2.486075 14 C 3.146574 3.948542 2.824625 3.501061 2.959336 15 H 3.444480 4.070805 2.901675 3.256228 3.620958 16 H 3.932482 4.843632 3.476042 4.195789 3.599433 6 7 8 9 10 6 H 0.000000 7 H 1.805478 0.000000 8 C 2.654769 3.893965 0.000000 9 H 3.690116 4.957107 1.074225 0.000000 10 H 2.090814 3.692252 1.070704 1.805883 0.000000 11 C 2.387297 2.670543 2.963674 3.737229 2.933987 12 H 2.353893 2.704734 3.616844 4.418891 3.273495 13 H 3.038214 2.668300 3.612834 4.376662 3.786643 14 C 2.921724 3.734040 2.211622 2.673444 2.386690 15 H 3.782305 4.389227 2.483443 2.657724 3.031659 16 H 3.244587 4.400430 2.476076 2.717155 2.344878 11 12 13 14 15 11 C 0.000000 12 H 1.073739 0.000000 13 H 1.070786 1.810794 0.000000 14 C 1.374953 2.123380 2.122617 0.000000 15 H 2.123860 3.039717 2.444866 1.070790 0.000000 16 H 2.123138 2.440303 3.041217 1.073779 1.810470 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 -1.292722 0.699557 0.288629 2 1 0 -1.827056 1.211094 1.067905 3 6 0 -1.293090 -0.695039 0.293200 4 1 0 -1.826178 -1.200613 1.077245 5 6 0 -0.425949 1.411485 -0.496955 6 1 0 -0.121025 1.040552 -1.454208 7 1 0 -0.353144 2.477565 -0.386094 8 6 0 -0.431284 -1.414175 -0.491996 9 1 0 -0.361193 -2.479519 -0.373294 10 1 0 -0.127976 -1.050249 -1.452188 11 6 0 1.528231 0.686976 0.235208 12 1 0 2.039892 1.226391 -0.539486 13 1 0 1.416413 1.214075 1.160543 14 6 0 1.530709 -0.687939 0.225246 15 1 0 1.429253 -1.230692 1.142698 16 1 0 2.035646 -1.213793 -0.563117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4440474 3.6255246 2.3553296 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5743632143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\diels_alder_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000053 -0.000359 -0.001711 Ang= 0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603201145 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000339925 0.000030144 0.000137452 2 1 0.000038720 -0.000002636 0.000017144 3 6 -0.000309221 0.000171641 0.000156510 4 1 -0.000058364 0.000039838 0.000050068 5 6 -0.000473398 -0.000017195 -0.000395106 6 1 0.000156765 -0.000085622 0.000037856 7 1 -0.000009070 0.000061433 -0.000019275 8 6 0.000358529 0.000313540 -0.000018609 9 1 -0.000098701 -0.000080388 0.000056362 10 1 -0.000001354 0.000032296 -0.000117176 11 6 0.000109296 -0.000269313 -0.000287841 12 1 -0.000102879 0.000243442 -0.000115496 13 1 -0.000034499 -0.000112978 -0.000135334 14 6 0.000029355 -0.000346964 0.000588074 15 1 -0.000045088 0.000142538 -0.000003816 16 1 0.000099984 -0.000119777 0.000049190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588074 RMS 0.000192172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000638746 RMS 0.000112529 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 12 13 16 17 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 --- -0.06847 0.00089 0.01016 0.01587 0.01820 Eigenvalues --- 0.01979 0.02116 0.02359 0.03283 0.03480 Eigenvalues --- 0.03798 0.04658 0.04806 0.04873 0.06072 Eigenvalues --- 0.06558 0.06968 0.07070 0.07415 0.08037 Eigenvalues --- 0.08577 0.10206 0.10611 0.11863 0.12539 Eigenvalues --- 0.12899 0.17038 0.19805 0.35336 0.37717 Eigenvalues --- 0.38472 0.39068 0.40012 0.40132 0.40446 Eigenvalues --- 0.40479 0.40627 0.40842 0.41055 0.41462 Eigenvalues --- 0.47260 0.51442 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D5 D43 1 -0.58801 -0.58110 -0.18866 0.16350 0.15957 D15 D8 R14 D12 A18 1 -0.15798 0.15079 0.14027 -0.13985 0.11502 RFO step: Lambda0=1.001296428D-06 Lambda=-1.54237494D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00753449 RMS(Int)= 0.00003057 Iteration 2 RMS(Cart)= 0.00003763 RMS(Int)= 0.00000896 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03042 0.00002 0.00000 0.00002 0.00002 2.03045 R2 2.63542 0.00012 0.00000 -0.00047 -0.00046 2.63496 R3 2.58781 0.00041 0.00000 0.00100 0.00100 2.58881 R4 2.03048 0.00000 0.00000 -0.00002 -0.00002 2.03046 R5 2.58858 -0.00015 0.00000 0.00060 0.00061 2.58919 R6 2.02377 -0.00010 0.00000 -0.00020 -0.00020 2.02357 R7 2.03013 0.00001 0.00000 0.00000 0.00000 2.03013 R8 4.17446 0.00018 0.00000 0.00066 0.00066 4.17512 R9 2.02999 0.00005 0.00000 0.00012 0.00012 2.03011 R10 2.02334 0.00003 0.00000 0.00008 0.00008 2.02341 R11 4.17936 0.00028 0.00000 -0.00277 -0.00277 4.17659 R12 2.02907 0.00001 0.00000 0.00007 0.00007 2.02914 R13 2.02349 0.00002 0.00000 0.00000 0.00000 2.02349 R14 2.59828 0.00064 0.00000 0.00161 0.00160 2.59989 R15 2.02350 -0.00002 0.00000 0.00001 0.00001 2.02351 R16 2.02915 0.00001 0.00000 -0.00005 -0.00005 2.02909 A1 2.06415 -0.00002 0.00000 0.00012 0.00012 2.06426 A2 2.07525 0.00003 0.00000 0.00032 0.00032 2.07557 A3 2.11990 0.00001 0.00000 -0.00009 -0.00009 2.11981 A4 2.06354 0.00007 0.00000 0.00066 0.00066 2.06420 A5 2.12109 -0.00004 0.00000 -0.00060 -0.00061 2.12048 A6 2.07532 -0.00003 0.00000 -0.00004 -0.00004 2.07527 A7 2.10938 -0.00003 0.00000 -0.00078 -0.00078 2.10860 A8 2.09393 0.00001 0.00000 -0.00016 -0.00016 2.09377 A9 1.77143 0.00006 0.00000 0.00229 0.00227 1.77370 A10 2.00056 0.00003 0.00000 0.00028 0.00028 2.00084 A11 1.50152 -0.00011 0.00000 -0.00137 -0.00137 1.50015 A12 1.80422 0.00002 0.00000 0.00043 0.00044 1.80466 A13 2.09250 0.00002 0.00000 0.00059 0.00060 2.09309 A14 2.11044 -0.00006 0.00000 -0.00067 -0.00067 2.10977 A15 1.77199 0.00026 0.00000 0.00023 0.00021 1.77220 A16 2.00170 0.00002 0.00000 -0.00035 -0.00035 2.00135 A17 1.80487 -0.00010 0.00000 0.00050 0.00051 1.80538 A18 1.49865 -0.00013 0.00000 0.00013 0.00014 1.49879 A19 1.58845 -0.00016 0.00000 0.00139 0.00140 1.58985 A20 1.60339 0.00002 0.00000 -0.00214 -0.00212 1.60127 A21 1.90409 0.00002 0.00000 0.00078 0.00074 1.90483 A22 2.01081 -0.00008 0.00000 -0.00064 -0.00065 2.01017 A23 2.09009 0.00010 0.00000 -0.00031 -0.00031 2.08978 A24 2.09288 0.00003 0.00000 0.00087 0.00087 2.09376 A25 1.90616 -0.00017 0.00000 -0.00116 -0.00121 1.90496 A26 1.59817 0.00001 0.00000 0.00306 0.00308 1.60125 A27 1.58905 0.00012 0.00000 -0.00102 -0.00100 1.58805 A28 2.09495 0.00006 0.00000 -0.00097 -0.00096 2.09398 A29 2.08964 -0.00001 0.00000 0.00064 0.00064 2.09028 A30 2.01018 -0.00003 0.00000 -0.00001 -0.00002 2.01017 D1 -0.00217 0.00000 0.00000 0.00314 0.00314 0.00097 D2 -2.91126 0.00003 0.00000 0.00308 0.00309 -2.90817 D3 2.90372 0.00008 0.00000 0.00489 0.00489 2.90860 D4 -0.00537 0.00011 0.00000 0.00483 0.00483 -0.00053 D5 -2.79521 -0.00005 0.00000 0.00182 0.00182 -2.79339 D6 -0.09324 -0.00002 0.00000 0.00016 0.00016 -0.09309 D7 1.87795 0.00005 0.00000 0.00224 0.00225 1.88019 D8 0.58354 -0.00012 0.00000 0.00009 0.00009 0.58363 D9 -2.99768 -0.00009 0.00000 -0.00158 -0.00157 -2.99925 D10 -1.02649 -0.00001 0.00000 0.00051 0.00052 -1.02597 D11 2.99881 0.00001 0.00000 0.00069 0.00068 2.99949 D12 -0.58012 -0.00005 0.00000 -0.00052 -0.00053 -0.58064 D13 1.02709 -0.00006 0.00000 -0.00038 -0.00039 1.02670 D14 0.09125 0.00003 0.00000 0.00054 0.00053 0.09178 D15 2.79550 -0.00004 0.00000 -0.00067 -0.00067 2.79484 D16 -1.88047 -0.00004 0.00000 -0.00053 -0.00053 -1.88100 D17 3.02528 -0.00002 0.00000 -0.01305 -0.01305 3.01223 D18 -1.24614 -0.00010 0.00000 -0.01371 -0.01371 -1.25985 D19 0.89427 -0.00006 0.00000 -0.01348 -0.01348 0.88079 D20 0.91863 0.00003 0.00000 -0.01207 -0.01207 0.90656 D21 2.93041 -0.00005 0.00000 -0.01273 -0.01273 2.91767 D22 -1.21237 -0.00001 0.00000 -0.01250 -0.01250 -1.22488 D23 -1.07769 0.00002 0.00000 -0.01206 -0.01206 -1.08975 D24 0.93408 -0.00006 0.00000 -0.01272 -0.01272 0.92136 D25 3.07448 -0.00002 0.00000 -0.01249 -0.01249 3.06199 D26 -0.87084 0.00002 0.00000 -0.01312 -0.01311 -0.88395 D27 1.27010 0.00004 0.00000 -0.01315 -0.01315 1.25695 D28 -3.00210 0.00001 0.00000 -0.01310 -0.01310 -3.01520 D29 -3.04997 -0.00008 0.00000 -0.01408 -0.01408 -3.06405 D30 -0.90904 -0.00006 0.00000 -0.01411 -0.01411 -0.92315 D31 1.10195 -0.00009 0.00000 -0.01406 -0.01406 1.08789 D32 1.23635 -0.00007 0.00000 -0.01376 -0.01376 1.22259 D33 -2.90590 -0.00004 0.00000 -0.01379 -0.01379 -2.91970 D34 -0.89491 -0.00007 0.00000 -0.01374 -0.01375 -0.90866 D35 -0.01316 -0.00006 0.00000 0.01514 0.01514 0.00198 D36 -1.82113 0.00002 0.00000 0.01256 0.01256 -1.80857 D37 1.78076 -0.00003 0.00000 0.01340 0.01340 1.79416 D38 -1.80517 0.00008 0.00000 0.01304 0.01304 -1.79213 D39 2.67004 0.00016 0.00000 0.01046 0.01047 2.68051 D40 -0.01125 0.00012 0.00000 0.01130 0.01130 0.00005 D41 1.79896 -0.00002 0.00000 0.01341 0.01341 1.81236 D42 -0.00902 0.00007 0.00000 0.01084 0.01084 0.00182 D43 -2.69031 0.00002 0.00000 0.01168 0.01167 -2.67864 Item Value Threshold Converged? Maximum Force 0.000639 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.025583 0.001800 NO RMS Displacement 0.007535 0.001200 NO Predicted change in Energy=-7.247645D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206234 1.307909 -0.693709 2 1 0 0.975104 1.861475 -1.200544 3 6 0 0.204864 1.304460 0.700646 4 1 0 0.972230 1.856273 1.211667 5 6 0 -0.557994 0.426200 -1.411539 6 1 0 -1.509915 0.100499 -1.044878 7 1 0 -0.442040 0.359841 -2.477496 8 6 0 -0.561035 0.419859 1.413499 9 1 0 -0.446382 0.349387 2.479326 10 1 0 -1.511428 0.093513 1.043707 11 6 0 0.208766 -1.516611 -0.691183 12 1 0 -0.561306 -2.041542 -1.224504 13 1 0 1.127618 -1.389409 -1.226081 14 6 0 0.209271 -1.519252 0.684616 15 1 0 1.128171 -1.392447 1.219538 16 1 0 -0.560148 -2.046103 1.216934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074467 0.000000 3 C 1.394361 2.125573 0.000000 4 H 2.125538 2.412218 1.074472 0.000000 5 C 1.369939 2.110669 2.411352 3.356770 0.000000 6 H 2.127516 3.049687 2.727058 3.786262 1.070829 7 H 2.121553 2.427717 3.378074 4.224854 1.074297 8 C 2.411983 3.357261 1.370139 2.110669 2.825047 9 H 3.378287 4.224746 2.121317 2.426958 3.893223 10 H 2.728320 3.787504 2.128319 3.050260 2.654797 11 C 2.824522 3.501170 3.145735 3.947159 2.209377 12 H 3.477022 4.194600 3.935600 4.845578 2.474822 13 H 2.899637 3.254560 3.438122 4.062169 2.484376 14 C 3.145255 3.945838 2.823761 3.500580 2.960970 15 H 3.435463 4.058107 2.897422 3.252471 3.615687 16 H 3.935390 4.844622 3.475352 4.192463 3.608484 6 7 8 9 10 6 H 0.000000 7 H 1.805551 0.000000 8 C 2.654426 3.893277 0.000000 9 H 3.689588 4.956835 1.074290 0.000000 10 H 2.088597 3.689633 1.070744 1.805768 0.000000 11 C 2.386212 2.671243 2.961790 3.736750 2.925989 12 H 2.349567 2.711247 3.607985 4.410000 3.256681 13 H 3.034674 2.662658 3.618340 4.385308 3.783590 14 C 2.927515 3.735526 2.210157 2.672578 2.385531 15 H 3.783644 4.382253 2.485054 2.664633 3.034217 16 H 3.259717 4.410367 2.473784 2.710157 2.347956 11 12 13 14 15 11 C 0.000000 12 H 1.073775 0.000000 13 H 1.070787 1.810454 0.000000 14 C 1.375802 2.123986 2.123907 0.000000 15 H 2.124048 3.041216 2.445621 1.070793 0.000000 16 H 2.124265 2.441442 3.041072 1.073750 1.810439 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 -1.292997 0.698725 0.290771 2 1 0 -1.827282 1.208115 1.071501 3 6 0 -1.294431 -0.695636 0.290564 4 1 0 -1.830540 -1.204101 1.070654 5 6 0 -0.426288 1.412845 -0.493819 6 1 0 -0.123456 1.044276 -1.452529 7 1 0 -0.353618 2.478658 -0.380340 8 6 0 -0.429847 -1.412199 -0.494491 9 1 0 -0.360511 -2.478173 -0.380512 10 1 0 -0.123773 -1.044321 -1.452342 11 6 0 1.530834 0.686319 0.229494 12 1 0 2.040083 1.217175 -0.552714 13 1 0 1.426287 1.222402 1.150510 14 6 0 1.528698 -0.689481 0.231163 15 1 0 1.420827 -1.223211 1.153168 16 1 0 2.036175 -1.224262 -0.549488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4452445 3.6238810 2.3545216 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5517469675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\diels_alder_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000112 0.000136 0.000199 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208073 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086759 -0.000078145 -0.000016980 2 1 -0.000006315 0.000010030 -0.000002894 3 6 -0.000197000 0.000007755 0.000156029 4 1 -0.000000564 -0.000011110 0.000012449 5 6 -0.000133356 0.000000935 -0.000126121 6 1 0.000043810 -0.000053204 0.000018240 7 1 0.000002561 0.000011332 -0.000000532 8 6 0.000261426 0.000065120 -0.000061553 9 1 -0.000050322 -0.000023660 0.000008789 10 1 -0.000016190 0.000074023 -0.000035287 11 6 0.000023897 -0.000036868 0.000027186 12 1 -0.000011173 0.000050528 -0.000034047 13 1 -0.000007851 0.000022829 -0.000027605 14 6 0.000010566 -0.000005731 0.000072259 15 1 -0.000005544 -0.000032814 0.000006607 16 1 -0.000000703 -0.000001020 0.000003460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261426 RMS 0.000067297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178613 RMS 0.000033889 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 16 17 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06918 0.00197 0.01034 0.01635 0.01682 Eigenvalues --- 0.01928 0.02026 0.02492 0.03222 0.03635 Eigenvalues --- 0.03859 0.04678 0.04880 0.04939 0.06139 Eigenvalues --- 0.06600 0.06975 0.07156 0.07419 0.07996 Eigenvalues --- 0.08560 0.10178 0.10582 0.11879 0.12550 Eigenvalues --- 0.12968 0.17086 0.19828 0.35394 0.37894 Eigenvalues --- 0.38486 0.39104 0.40013 0.40132 0.40446 Eigenvalues --- 0.40480 0.40626 0.40842 0.41055 0.41542 Eigenvalues --- 0.47283 0.51660 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D5 D15 1 -0.59315 -0.57432 -0.18827 0.16829 -0.16488 D43 D8 D12 R14 R2 1 0.16088 0.15294 -0.14151 0.13891 -0.11048 RFO step: Lambda0=1.719253914D-08 Lambda=-1.05815099D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107487 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 0.00000 0.00000 0.00001 0.00001 2.03045 R2 2.63496 0.00010 0.00000 0.00023 0.00023 2.63519 R3 2.58881 0.00007 0.00000 0.00032 0.00032 2.58913 R4 2.03046 0.00000 0.00000 -0.00002 -0.00002 2.03044 R5 2.58919 -0.00018 0.00000 -0.00045 -0.00045 2.58874 R6 2.02357 -0.00002 0.00000 -0.00010 -0.00010 2.02348 R7 2.03013 0.00000 0.00000 -0.00005 -0.00005 2.03008 R8 4.17512 -0.00002 0.00000 -0.00011 -0.00011 4.17501 R9 2.03011 0.00000 0.00000 0.00003 0.00003 2.03015 R10 2.02341 0.00000 0.00000 0.00013 0.00013 2.02354 R11 4.17659 0.00003 0.00000 -0.00124 -0.00124 4.17535 R12 2.02914 0.00000 0.00000 -0.00003 -0.00003 2.02911 R13 2.02349 0.00001 0.00000 0.00001 0.00001 2.02350 R14 2.59989 0.00007 0.00000 0.00022 0.00022 2.60011 R15 2.02351 -0.00001 0.00000 -0.00001 -0.00001 2.02349 R16 2.02909 0.00000 0.00000 0.00002 0.00002 2.02911 A1 2.06426 -0.00001 0.00000 -0.00002 -0.00002 2.06424 A2 2.07557 -0.00002 0.00000 -0.00005 -0.00005 2.07553 A3 2.11981 0.00003 0.00000 0.00023 0.00022 2.12003 A4 2.06420 0.00002 0.00000 0.00008 0.00008 2.06429 A5 2.12048 -0.00002 0.00000 -0.00043 -0.00043 2.12006 A6 2.07527 -0.00001 0.00000 0.00015 0.00015 2.07543 A7 2.10860 0.00001 0.00000 -0.00005 -0.00005 2.10855 A8 2.09377 0.00001 0.00000 0.00005 0.00005 2.09382 A9 1.77370 -0.00004 0.00000 -0.00064 -0.00064 1.77306 A10 2.00084 0.00001 0.00000 0.00029 0.00029 2.00113 A11 1.50015 -0.00003 0.00000 -0.00038 -0.00038 1.49977 A12 1.80466 0.00003 0.00000 0.00039 0.00039 1.80505 A13 2.09309 0.00003 0.00000 0.00067 0.00067 2.09376 A14 2.10977 -0.00005 0.00000 -0.00078 -0.00078 2.10900 A15 1.77220 0.00005 0.00000 0.00130 0.00130 1.77350 A16 2.00135 0.00000 0.00000 -0.00043 -0.00043 2.00092 A17 1.80538 -0.00003 0.00000 -0.00015 -0.00015 1.80523 A18 1.49879 0.00001 0.00000 -0.00012 -0.00012 1.49867 A19 1.58985 -0.00008 0.00000 -0.00149 -0.00149 1.58836 A20 1.60127 0.00000 0.00000 0.00014 0.00014 1.60142 A21 1.90483 0.00003 0.00000 0.00039 0.00039 1.90522 A22 2.01017 -0.00001 0.00000 -0.00024 -0.00024 2.00993 A23 2.08978 0.00003 0.00000 0.00037 0.00037 2.09016 A24 2.09376 0.00000 0.00000 0.00024 0.00024 2.09400 A25 1.90496 -0.00004 0.00000 -0.00040 -0.00040 1.90456 A26 1.60125 0.00000 0.00000 0.00011 0.00011 1.60136 A27 1.58805 0.00004 0.00000 0.00070 0.00070 1.58874 A28 2.09398 0.00002 0.00000 0.00015 0.00016 2.09414 A29 2.09028 -0.00001 0.00000 -0.00040 -0.00040 2.08988 A30 2.01017 -0.00001 0.00000 0.00009 0.00009 2.01026 D1 0.00097 -0.00002 0.00000 -0.00080 -0.00080 0.00016 D2 -2.90817 0.00000 0.00000 0.00012 0.00012 -2.90805 D3 2.90860 0.00000 0.00000 -0.00005 -0.00005 2.90855 D4 -0.00053 0.00002 0.00000 0.00087 0.00087 0.00034 D5 -2.79339 -0.00004 0.00000 -0.00044 -0.00044 -2.79383 D6 -0.09309 0.00001 0.00000 0.00036 0.00036 -0.09272 D7 1.88019 0.00003 0.00000 0.00042 0.00042 1.88061 D8 0.58363 -0.00006 0.00000 -0.00119 -0.00119 0.58244 D9 -2.99925 -0.00001 0.00000 -0.00039 -0.00039 -2.99964 D10 -1.02597 0.00001 0.00000 -0.00034 -0.00034 -1.02631 D11 2.99949 0.00001 0.00000 0.00030 0.00030 2.99980 D12 -0.58064 -0.00005 0.00000 -0.00122 -0.00122 -0.58186 D13 1.02670 -0.00001 0.00000 -0.00075 -0.00075 1.02595 D14 0.09178 0.00002 0.00000 0.00124 0.00124 0.09303 D15 2.79484 -0.00003 0.00000 -0.00028 -0.00028 2.79456 D16 -1.88100 0.00000 0.00000 0.00019 0.00019 -1.88081 D17 3.01223 0.00000 0.00000 0.00167 0.00167 3.01390 D18 -1.25985 -0.00002 0.00000 0.00137 0.00137 -1.25847 D19 0.88079 -0.00001 0.00000 0.00180 0.00180 0.88259 D20 0.90656 0.00000 0.00000 0.00183 0.00183 0.90839 D21 2.91767 -0.00001 0.00000 0.00153 0.00153 2.91920 D22 -1.22488 0.00000 0.00000 0.00195 0.00195 -1.22292 D23 -1.08975 0.00000 0.00000 0.00161 0.00161 -1.08815 D24 0.92136 -0.00001 0.00000 0.00131 0.00131 0.92267 D25 3.06199 0.00000 0.00000 0.00174 0.00174 3.06373 D26 -0.88395 0.00001 0.00000 0.00195 0.00195 -0.88199 D27 1.25695 0.00003 0.00000 0.00207 0.00207 1.25902 D28 -3.01520 0.00002 0.00000 0.00219 0.00219 -3.01301 D29 -3.06405 -0.00003 0.00000 0.00071 0.00071 -3.06334 D30 -0.92315 -0.00002 0.00000 0.00082 0.00082 -0.92233 D31 1.08789 -0.00002 0.00000 0.00094 0.00094 1.08883 D32 1.22259 -0.00004 0.00000 0.00119 0.00119 1.22378 D33 -2.91970 -0.00002 0.00000 0.00130 0.00130 -2.91840 D34 -0.90866 -0.00003 0.00000 0.00142 0.00142 -0.90724 D35 0.00198 -0.00006 0.00000 -0.00234 -0.00234 -0.00036 D36 -1.80857 -0.00005 0.00000 -0.00229 -0.00229 -1.81085 D37 1.79416 -0.00004 0.00000 -0.00193 -0.00193 1.79223 D38 -1.79213 0.00000 0.00000 -0.00092 -0.00092 -1.79306 D39 2.68051 0.00001 0.00000 -0.00087 -0.00087 2.67964 D40 0.00005 0.00002 0.00000 -0.00051 -0.00051 -0.00046 D41 1.81236 -0.00003 0.00000 -0.00178 -0.00178 1.81058 D42 0.00182 -0.00002 0.00000 -0.00173 -0.00173 0.00009 D43 -2.67864 -0.00002 0.00000 -0.00137 -0.00137 -2.68001 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003351 0.001800 NO RMS Displacement 0.001075 0.001200 YES Predicted change in Energy=-5.203878D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205971 1.307769 -0.693975 2 1 0 0.974310 1.861669 -1.201257 3 6 0 0.205131 1.304770 0.700507 4 1 0 0.972742 1.856590 1.211132 5 6 0 -0.558618 0.425929 -1.411580 6 1 0 -1.509952 0.099602 -1.044104 7 1 0 -0.443213 0.359619 -2.477576 8 6 0 -0.559897 0.419741 1.413310 9 1 0 -0.445790 0.349044 2.479199 10 1 0 -1.510535 0.093982 1.043438 11 6 0 0.209478 -1.516136 -0.690814 12 1 0 -0.560051 -2.040403 -1.225539 13 1 0 1.128662 -1.388128 -1.224959 14 6 0 0.208629 -1.519581 0.685098 15 1 0 1.127063 -1.394177 1.221137 16 1 0 -0.561921 -2.046241 1.215984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074470 0.000000 3 C 1.394485 2.125671 0.000000 4 H 2.125695 2.412396 1.074463 0.000000 5 C 1.370108 2.110795 2.411760 3.357154 0.000000 6 H 2.127593 3.049777 2.727198 3.786406 1.070777 7 H 2.121712 2.427863 3.378442 4.225213 1.074273 8 C 2.411597 3.356920 1.369903 2.110544 2.824898 9 H 3.378310 4.224983 2.121522 2.427534 3.893175 10 H 2.727320 3.786532 2.127703 3.049848 2.653949 11 C 2.823909 3.500727 3.145362 3.946550 2.209320 12 H 3.475573 4.192973 3.935141 4.844934 2.473339 13 H 2.898476 3.253548 3.436863 4.060425 2.484461 14 C 3.145752 3.946829 2.824395 3.501302 2.961374 15 H 3.437524 4.061017 2.899194 3.254444 3.617389 16 H 3.935350 4.845083 3.476113 4.193722 3.607732 6 7 8 9 10 6 H 0.000000 7 H 1.805653 0.000000 8 C 2.654050 3.893100 0.000000 9 H 3.688947 4.956788 1.074308 0.000000 10 H 2.087550 3.688804 1.070812 1.805588 0.000000 11 C 2.385763 2.671514 2.960895 3.735942 2.925501 12 H 2.348372 2.709494 3.607746 4.409943 3.256881 13 H 3.034524 2.663544 3.616640 4.383772 3.782543 14 C 2.926673 3.736148 2.209501 2.671858 2.384852 15 H 3.783721 4.384296 2.484565 2.663721 3.033664 16 H 3.257515 4.409608 2.473865 2.710459 2.347381 11 12 13 14 15 11 C 0.000000 12 H 1.073760 0.000000 13 H 1.070792 1.810308 0.000000 14 C 1.375916 2.124301 2.124160 0.000000 15 H 2.124239 3.041411 2.446103 1.070787 0.000000 16 H 2.124134 2.441531 3.041280 1.073758 1.810491 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 -1.294044 0.696770 0.290610 2 1 0 -1.829563 1.205450 1.070962 3 6 0 -1.293608 -0.697715 0.290454 4 1 0 -1.828921 -1.206945 1.070580 5 6 0 -0.428350 1.412375 -0.494043 6 1 0 -0.124216 1.043827 -1.452291 7 1 0 -0.357513 2.478304 -0.380737 8 6 0 -0.427345 -1.412523 -0.493939 9 1 0 -0.356039 -2.478483 -0.380880 10 1 0 -0.122418 -1.043722 -1.451875 11 6 0 1.529213 0.688427 0.230484 12 1 0 2.036980 1.221806 -0.550952 13 1 0 1.422926 1.223263 1.152030 14 6 0 1.530128 -0.687489 0.230298 15 1 0 1.424475 -1.222840 1.151614 16 1 0 2.038321 -1.219725 -0.551637 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4456048 3.6242318 2.3546043 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5569564656 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\diels_alder_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000116 0.000034 -0.000792 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208463 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033380 -0.000039565 -0.000011734 2 1 -0.000005475 0.000002010 -0.000005868 3 6 0.000065990 0.000030854 -0.000103226 4 1 -0.000002968 0.000016085 -0.000003621 5 6 0.000055997 0.000061127 0.000084787 6 1 -0.000010738 -0.000019688 -0.000005038 7 1 0.000003903 0.000006912 -0.000009005 8 6 -0.000111889 -0.000103431 0.000087749 9 1 0.000005601 0.000000787 -0.000010744 10 1 0.000007624 0.000055570 0.000006934 11 6 0.000024399 -0.000004903 -0.000011884 12 1 -0.000004085 -0.000012264 0.000012739 13 1 0.000010605 -0.000009223 0.000006557 14 6 -0.000027764 0.000039099 -0.000054873 15 1 0.000006260 -0.000020414 -0.000006826 16 1 0.000015919 -0.000002955 0.000024053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111889 RMS 0.000039819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102586 RMS 0.000019192 Search for a saddle point. Step number 24 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 12 13 14 16 17 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06998 -0.00103 0.01011 0.01548 0.01685 Eigenvalues --- 0.01932 0.02129 0.02557 0.03283 0.03635 Eigenvalues --- 0.03901 0.04709 0.04881 0.05023 0.06154 Eigenvalues --- 0.06677 0.06972 0.07185 0.07419 0.07939 Eigenvalues --- 0.08524 0.10081 0.10507 0.11885 0.12427 Eigenvalues --- 0.13074 0.17104 0.19826 0.35453 0.38098 Eigenvalues --- 0.38514 0.39155 0.40013 0.40132 0.40446 Eigenvalues --- 0.40479 0.40627 0.40844 0.41055 0.41610 Eigenvalues --- 0.47300 0.51659 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D5 D15 1 -0.58747 -0.57678 -0.19295 0.16825 -0.16498 D43 D8 D12 R14 R2 1 0.15937 0.15254 -0.14258 0.13846 -0.11274 RFO step: Lambda0=2.337240498D-09 Lambda=-1.02913787D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08337362 RMS(Int)= 0.00386288 Iteration 2 RMS(Cart)= 0.00484517 RMS(Int)= 0.00122366 Iteration 3 RMS(Cart)= 0.00000622 RMS(Int)= 0.00122365 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 0.00000 0.00000 0.00025 0.00025 2.03071 R2 2.63519 -0.00004 0.00000 -0.01345 -0.01248 2.62271 R3 2.58913 -0.00008 0.00000 -0.00770 -0.00695 2.58218 R4 2.03044 0.00000 0.00000 0.00148 0.00148 2.03192 R5 2.58874 0.00010 0.00000 0.02501 0.02524 2.61398 R6 2.02348 0.00001 0.00000 -0.00258 -0.00258 2.02089 R7 2.03008 0.00001 0.00000 0.00193 0.00193 2.03201 R8 4.17501 0.00001 0.00000 0.03155 0.03084 4.20585 R9 2.03015 -0.00001 0.00000 -0.00121 -0.00121 2.02893 R10 2.02354 -0.00003 0.00000 -0.00423 -0.00423 2.01931 R11 4.17535 0.00001 0.00000 0.02271 0.02275 4.19810 R12 2.02911 0.00000 0.00000 -0.00009 -0.00009 2.02902 R13 2.02350 0.00000 0.00000 0.00104 0.00104 2.02454 R14 2.60011 -0.00002 0.00000 0.00008 -0.00079 2.59931 R15 2.02349 0.00000 0.00000 0.00109 0.00109 2.02459 R16 2.02911 0.00000 0.00000 0.00210 0.00210 2.03121 A1 2.06424 0.00001 0.00000 0.00722 0.00765 2.07189 A2 2.07553 -0.00001 0.00000 0.00846 0.00908 2.08461 A3 2.12003 0.00001 0.00000 -0.01275 -0.01400 2.10604 A4 2.06429 -0.00001 0.00000 -0.00287 -0.00207 2.06222 A5 2.12006 0.00000 0.00000 0.00382 0.00208 2.12214 A6 2.07543 0.00001 0.00000 -0.00166 -0.00084 2.07459 A7 2.10855 0.00002 0.00000 -0.00006 -0.00046 2.10809 A8 2.09382 -0.00002 0.00000 0.00783 0.00857 2.10239 A9 1.77306 0.00002 0.00000 -0.02066 -0.02355 1.74951 A10 2.00113 0.00000 0.00000 -0.00222 -0.00233 1.99880 A11 1.49977 -0.00001 0.00000 -0.00721 -0.00685 1.49292 A12 1.80505 0.00000 0.00000 0.01454 0.01634 1.82139 A13 2.09376 0.00001 0.00000 -0.01591 -0.01505 2.07872 A14 2.10900 -0.00002 0.00000 -0.00190 -0.00277 2.10622 A15 1.77350 -0.00004 0.00000 0.00504 0.00330 1.77679 A16 2.00092 0.00000 0.00000 0.00769 0.00751 2.00843 A17 1.80523 0.00001 0.00000 -0.00442 -0.00353 1.80171 A18 1.49867 0.00004 0.00000 0.02650 0.02683 1.52549 A19 1.58836 0.00002 0.00000 -0.01868 -0.01569 1.57267 A20 1.60142 0.00001 0.00000 0.06031 0.06193 1.66335 A21 1.90522 -0.00002 0.00000 -0.03682 -0.04235 1.86287 A22 2.00993 0.00001 0.00000 0.00798 0.00775 2.01767 A23 2.09016 -0.00001 0.00000 0.01344 0.01332 2.10348 A24 2.09400 0.00000 0.00000 -0.02174 -0.02079 2.07321 A25 1.90456 0.00002 0.00000 0.02612 0.02045 1.92501 A26 1.60136 0.00001 0.00000 -0.04021 -0.03732 1.56404 A27 1.58874 -0.00002 0.00000 0.05213 0.05256 1.64131 A28 2.09414 -0.00002 0.00000 -0.01867 -0.01876 2.07538 A29 2.08988 0.00002 0.00000 0.01523 0.01469 2.10457 A30 2.01026 -0.00001 0.00000 -0.01456 -0.01433 1.99593 D1 0.00016 -0.00001 0.00000 -0.03846 -0.03825 -0.03809 D2 -2.90805 -0.00002 0.00000 -0.03476 -0.03413 -2.94218 D3 2.90855 -0.00001 0.00000 -0.02283 -0.02319 2.88536 D4 0.00034 -0.00002 0.00000 -0.01914 -0.01907 -0.01873 D5 -2.79383 0.00000 0.00000 -0.04723 -0.04772 -2.84155 D6 -0.09272 -0.00001 0.00000 -0.03320 -0.03278 -0.12550 D7 1.88061 0.00000 0.00000 -0.02617 -0.02537 1.85524 D8 0.58244 0.00000 0.00000 -0.06277 -0.06268 0.51976 D9 -2.99964 0.00000 0.00000 -0.04874 -0.04774 -3.04738 D10 -1.02631 0.00000 0.00000 -0.04171 -0.04032 -1.06663 D11 2.99980 0.00000 0.00000 -0.01847 -0.01896 2.98084 D12 -0.58186 -0.00002 0.00000 -0.04316 -0.04314 -0.62500 D13 1.02595 0.00000 0.00000 -0.00909 -0.00993 1.01602 D14 0.09303 -0.00001 0.00000 -0.01460 -0.01465 0.07838 D15 2.79456 -0.00003 0.00000 -0.03929 -0.03883 2.75573 D16 -1.88081 0.00000 0.00000 -0.00522 -0.00562 -1.88644 D17 3.01390 0.00001 0.00000 0.16919 0.16946 -3.09983 D18 -1.25847 0.00001 0.00000 0.17843 0.17857 -1.07990 D19 0.88259 0.00001 0.00000 0.17127 0.17034 1.05293 D20 0.90839 -0.00001 0.00000 0.17147 0.17180 1.08018 D21 2.91920 0.00000 0.00000 0.18071 0.18091 3.10011 D22 -1.22292 0.00000 0.00000 0.17355 0.17268 -1.05024 D23 -1.08815 -0.00001 0.00000 0.17497 0.17534 -0.91280 D24 0.92267 0.00000 0.00000 0.18421 0.18446 1.10712 D25 3.06373 0.00000 0.00000 0.17705 0.17623 -3.04323 D26 -0.88199 0.00001 0.00000 0.14506 0.14663 -0.73536 D27 1.25902 0.00000 0.00000 0.11413 0.11504 1.37406 D28 -3.01301 0.00000 0.00000 0.10038 0.10042 -2.91258 D29 -3.06334 0.00001 0.00000 0.16238 0.16335 -2.89999 D30 -0.92233 0.00000 0.00000 0.13144 0.13176 -0.79057 D31 1.08883 0.00000 0.00000 0.11769 0.11714 1.20597 D32 1.22378 0.00000 0.00000 0.14851 0.14951 1.37328 D33 -2.91840 -0.00001 0.00000 0.11758 0.11791 -2.80048 D34 -0.90724 -0.00002 0.00000 0.10383 0.10330 -0.80394 D35 -0.00036 0.00001 0.00000 -0.16814 -0.16712 -0.16748 D36 -1.81085 -0.00001 0.00000 -0.12601 -0.12471 -1.93556 D37 1.79223 0.00001 0.00000 -0.07829 -0.07812 1.71411 D38 -1.79306 0.00001 0.00000 -0.12685 -0.12573 -1.91878 D39 2.67964 -0.00001 0.00000 -0.08472 -0.08332 2.59632 D40 -0.00046 0.00000 0.00000 -0.03700 -0.03674 -0.03720 D41 1.81058 0.00001 0.00000 -0.12813 -0.12834 1.68224 D42 0.00009 -0.00001 0.00000 -0.08600 -0.08593 -0.08584 D43 -2.68001 0.00001 0.00000 -0.03828 -0.03935 -2.71936 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.300439 0.001800 NO RMS Displacement 0.083737 0.001200 NO Predicted change in Energy=-3.252978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193644 1.303894 -0.713739 2 1 0 0.939792 1.859613 -1.251527 3 6 0 0.230915 1.307225 0.673636 4 1 0 1.029768 1.839129 1.158468 5 6 0 -0.600105 0.418932 -1.387491 6 1 0 -1.510644 0.061472 -0.955313 7 1 0 -0.562173 0.360204 -2.460511 8 6 0 -0.543051 0.438165 1.421375 9 1 0 -0.376462 0.369319 2.479801 10 1 0 -1.525318 0.167826 1.099017 11 6 0 0.279408 -1.505776 -0.697977 12 1 0 -0.401065 -2.045272 -1.329450 13 1 0 1.250750 -1.324771 -1.112111 14 6 0 0.138099 -1.538320 0.669855 15 1 0 1.013351 -1.461666 1.282947 16 1 0 -0.674901 -2.075923 1.123020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074605 0.000000 3 C 1.387879 2.124592 0.000000 4 H 2.119136 2.411761 1.075244 0.000000 5 C 1.366432 2.113132 2.393303 3.339962 0.000000 6 H 2.122868 3.053799 2.690428 3.752576 1.069410 7 H 2.124388 2.442492 3.368785 4.221197 1.075295 8 C 2.418867 3.371015 1.383258 2.122636 2.809511 9 H 3.375966 4.228038 2.123866 2.425644 3.874071 10 H 2.744370 3.803152 2.136243 3.053728 2.664919 11 C 2.811023 3.473956 3.129960 3.898438 2.225640 12 H 3.456833 4.129418 3.956133 4.829658 2.472911 13 H 2.861128 3.202566 3.340113 3.900593 2.557733 14 C 3.161582 3.985018 2.847061 3.527178 2.934016 15 H 3.508133 4.178500 2.941126 3.303182 3.642956 16 H 3.943503 4.871770 3.531025 4.270221 3.540135 6 7 8 9 10 6 H 0.000000 7 H 1.804012 0.000000 8 C 2.593603 3.882716 0.000000 9 H 3.630585 4.943810 1.073666 0.000000 10 H 2.057133 3.692546 1.068572 1.807494 0.000000 11 C 2.393068 2.701235 2.991153 3.747589 3.047485 12 H 2.410293 2.663000 3.708727 4.510128 3.472635 13 H 3.093792 2.818513 3.569904 4.291805 3.850127 14 C 2.814047 3.727461 2.221540 2.679508 2.421171 15 H 3.701393 4.451400 2.459859 2.591630 3.022237 16 H 3.096189 4.334641 2.535160 2.812318 2.399623 11 12 13 14 15 11 C 0.000000 12 H 1.073713 0.000000 13 H 1.071343 1.815173 0.000000 14 C 1.375497 2.131882 2.111634 0.000000 15 H 2.112978 3.027506 2.410685 1.071365 0.000000 16 H 2.133495 2.467901 3.044366 1.074869 1.803630 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 -1.289474 0.714126 0.278757 2 1 0 -1.825492 1.257169 1.035437 3 6 0 -1.294644 -0.673014 0.323761 4 1 0 -1.807588 -1.152335 1.138187 5 6 0 -0.423079 1.381640 -0.540340 6 1 0 -0.089115 0.943727 -1.457040 7 1 0 -0.361294 2.454725 -0.509799 8 6 0 -0.446487 -1.426824 -0.467317 9 1 0 -0.375650 -2.484467 -0.296638 10 1 0 -0.199890 -1.110421 -1.457734 11 6 0 1.521421 0.692856 0.295105 12 1 0 2.045174 1.319448 -0.401978 13 1 0 1.365326 1.112683 1.268324 14 6 0 1.547736 -0.675794 0.160591 15 1 0 1.491537 -1.283924 1.040843 16 1 0 2.064158 -1.134543 -0.662939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4558726 3.5925615 2.3596778 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3833224829 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\diels_alder_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004142 -0.001597 0.000723 Ang= 0.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601806225 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000807818 0.001470869 -0.002051126 2 1 -0.000505715 -0.000251977 -0.000104680 3 6 -0.004112996 -0.006450540 0.012001663 4 1 -0.000677981 -0.000474018 0.000594898 5 6 0.000225614 -0.003576896 -0.005924134 6 1 -0.000730490 0.000227994 -0.000664585 7 1 0.001099034 -0.000325581 0.000759942 8 6 0.009763152 0.008602984 -0.005800987 9 1 -0.000930072 -0.000446729 0.000500695 10 1 -0.000986498 -0.002322932 -0.000993503 11 6 -0.003293365 0.001077389 0.001398585 12 1 -0.000550357 0.000987208 0.000146294 13 1 -0.001296323 0.000982015 -0.002093191 14 6 0.004447034 -0.002084497 0.003182094 15 1 -0.000410165 0.000901106 0.000632088 16 1 -0.001233054 0.001683605 -0.001584053 ------------------------------------------------------------------- Cartesian Forces: Max 0.012001663 RMS 0.003348661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010582912 RMS 0.001675452 Search for a saddle point. Step number 25 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 12 18 19 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06927 0.00232 0.01255 0.01514 0.01830 Eigenvalues --- 0.01987 0.02374 0.02558 0.03018 0.03583 Eigenvalues --- 0.04028 0.04696 0.04939 0.05044 0.06237 Eigenvalues --- 0.06686 0.07024 0.07249 0.07401 0.07950 Eigenvalues --- 0.08498 0.10042 0.10435 0.11892 0.12522 Eigenvalues --- 0.13119 0.16838 0.19880 0.36206 0.38393 Eigenvalues --- 0.38517 0.39309 0.40013 0.40132 0.40447 Eigenvalues --- 0.40482 0.40630 0.40844 0.41060 0.41764 Eigenvalues --- 0.47364 0.52022 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D5 D43 1 -0.58658 -0.57201 -0.19479 0.16776 0.16371 D15 D8 R14 D12 R2 1 -0.15617 0.14942 0.14618 -0.13174 -0.12067 RFO step: Lambda0=8.271568811D-06 Lambda=-2.14746066D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04740649 RMS(Int)= 0.00129929 Iteration 2 RMS(Cart)= 0.00159827 RMS(Int)= 0.00041535 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00041535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03071 -0.00043 0.00000 -0.00045 -0.00045 2.03026 R2 2.62271 0.00696 0.00000 0.01284 0.01310 2.63581 R3 2.58218 0.00288 0.00000 0.00707 0.00740 2.58958 R4 2.03192 -0.00047 0.00000 -0.00137 -0.00137 2.03054 R5 2.61398 -0.01058 0.00000 -0.02535 -0.02542 2.58856 R6 2.02089 0.00028 0.00000 0.00281 0.00281 2.02370 R7 2.03201 -0.00070 0.00000 -0.00185 -0.00185 2.03016 R8 4.20585 -0.00263 0.00000 -0.04035 -0.04065 4.16520 R9 2.02893 0.00038 0.00000 0.00110 0.00110 2.03003 R10 2.01931 0.00179 0.00000 0.00440 0.00440 2.02371 R11 4.19810 -0.00112 0.00000 -0.01405 -0.01393 4.18417 R12 2.02902 -0.00023 0.00000 -0.00020 -0.00020 2.02883 R13 2.02454 -0.00020 0.00000 -0.00077 -0.00077 2.02377 R14 2.59931 0.00116 0.00000 0.00240 0.00217 2.60148 R15 2.02459 0.00009 0.00000 -0.00114 -0.00114 2.02345 R16 2.03121 -0.00058 0.00000 -0.00192 -0.00192 2.02929 A1 2.07189 -0.00014 0.00000 -0.00656 -0.00641 2.06547 A2 2.08461 -0.00050 0.00000 -0.00833 -0.00811 2.07650 A3 2.10604 0.00060 0.00000 0.01226 0.01178 2.11782 A4 2.06222 0.00090 0.00000 0.00148 0.00191 2.06413 A5 2.12214 0.00021 0.00000 -0.00073 -0.00159 2.12055 A6 2.07459 -0.00113 0.00000 0.00022 0.00062 2.07520 A7 2.10809 -0.00116 0.00000 -0.00135 -0.00150 2.10658 A8 2.10239 0.00148 0.00000 -0.00574 -0.00553 2.09687 A9 1.74951 -0.00196 0.00000 0.01610 0.01505 1.76456 A10 1.99880 -0.00011 0.00000 0.00238 0.00236 2.00115 A11 1.49292 0.00064 0.00000 0.00935 0.00952 1.50244 A12 1.82139 0.00066 0.00000 -0.01367 -0.01304 1.80835 A13 2.07872 -0.00003 0.00000 0.01244 0.01276 2.09148 A14 2.10622 0.00058 0.00000 0.00327 0.00285 2.10908 A15 1.77679 0.00130 0.00000 0.00569 0.00532 1.78212 A16 2.00843 -0.00020 0.00000 -0.00667 -0.00684 2.00159 A17 1.80171 -0.00034 0.00000 0.00017 0.00020 1.80191 A18 1.52549 -0.00187 0.00000 -0.02892 -0.02879 1.49670 A19 1.57267 -0.00189 0.00000 0.00128 0.00229 1.57496 A20 1.66335 -0.00132 0.00000 -0.04407 -0.04386 1.61949 A21 1.86287 0.00211 0.00000 0.03762 0.03599 1.89887 A22 2.01767 -0.00043 0.00000 -0.00669 -0.00698 2.01069 A23 2.10348 0.00085 0.00000 -0.00823 -0.00833 2.09515 A24 2.07321 -0.00002 0.00000 0.01542 0.01600 2.08921 A25 1.92501 -0.00101 0.00000 -0.01598 -0.01756 1.90745 A26 1.56404 -0.00077 0.00000 0.01716 0.01815 1.58220 A27 1.64131 0.00064 0.00000 -0.03357 -0.03407 1.60723 A28 2.07538 0.00151 0.00000 0.01980 0.01960 2.09498 A29 2.10457 -0.00128 0.00000 -0.01537 -0.01580 2.08877 A30 1.99593 0.00040 0.00000 0.01351 0.01351 2.00944 D1 -0.03809 0.00056 0.00000 0.02771 0.02783 -0.01026 D2 -2.94218 0.00079 0.00000 0.02299 0.02318 -2.91899 D3 2.88536 0.00029 0.00000 0.01291 0.01287 2.89823 D4 -0.01873 0.00052 0.00000 0.00819 0.00822 -0.01050 D5 -2.84155 0.00015 0.00000 0.03578 0.03561 -2.80594 D6 -0.12550 0.00070 0.00000 0.02342 0.02360 -0.10191 D7 1.85524 0.00079 0.00000 0.01538 0.01564 1.87088 D8 0.51976 0.00037 0.00000 0.05044 0.05043 0.57019 D9 -3.04738 0.00093 0.00000 0.03808 0.03842 -3.00896 D10 -1.06663 0.00101 0.00000 0.03004 0.03046 -1.03617 D11 2.98084 0.00014 0.00000 0.01055 0.01056 2.99140 D12 -0.62500 0.00096 0.00000 0.03083 0.03091 -0.59410 D13 1.01602 -0.00033 0.00000 0.00072 0.00060 1.01662 D14 0.07838 0.00010 0.00000 0.00564 0.00572 0.08410 D15 2.75573 0.00092 0.00000 0.02592 0.02606 2.78179 D16 -1.88644 -0.00037 0.00000 -0.00419 -0.00425 -1.89068 D17 -3.09983 -0.00143 0.00000 -0.09846 -0.09832 3.08503 D18 -1.07990 -0.00212 0.00000 -0.10712 -0.10677 -1.18668 D19 1.05293 -0.00205 0.00000 -0.09735 -0.09763 0.95530 D20 1.08018 -0.00032 0.00000 -0.09887 -0.09886 0.98133 D21 3.10011 -0.00101 0.00000 -0.10753 -0.10731 2.99280 D22 -1.05024 -0.00095 0.00000 -0.09776 -0.09816 -1.14840 D23 -0.91280 -0.00039 0.00000 -0.10323 -0.10316 -1.01596 D24 1.10712 -0.00108 0.00000 -0.11188 -0.11161 0.99552 D25 -3.04323 -0.00101 0.00000 -0.10211 -0.10246 3.13750 D26 -0.73536 -0.00109 0.00000 -0.07612 -0.07531 -0.81067 D27 1.37406 0.00001 0.00000 -0.05068 -0.05025 1.32381 D28 -2.91258 0.00037 0.00000 -0.03668 -0.03656 -2.94914 D29 -2.89999 -0.00148 0.00000 -0.09237 -0.09184 -2.99184 D30 -0.79057 -0.00037 0.00000 -0.06693 -0.06679 -0.85736 D31 1.20597 -0.00002 0.00000 -0.05293 -0.05309 1.15288 D32 1.37328 -0.00080 0.00000 -0.07861 -0.07816 1.29513 D33 -2.80048 0.00030 0.00000 -0.05317 -0.05310 -2.85358 D34 -0.80394 0.00066 0.00000 -0.03918 -0.03940 -0.84334 D35 -0.16748 -0.00069 0.00000 0.08621 0.08663 -0.08085 D36 -1.93556 0.00017 0.00000 0.06543 0.06590 -1.86965 D37 1.71411 -0.00135 0.00000 0.02195 0.02219 1.73629 D38 -1.91878 -0.00008 0.00000 0.06342 0.06379 -1.85499 D39 2.59632 0.00078 0.00000 0.04264 0.04307 2.63939 D40 -0.03720 -0.00074 0.00000 -0.00084 -0.00064 -0.03784 D41 1.68224 -0.00094 0.00000 0.06382 0.06386 1.74610 D42 -0.08584 -0.00008 0.00000 0.04304 0.04314 -0.04270 D43 -2.71936 -0.00160 0.00000 -0.00045 -0.00058 -2.71994 Item Value Threshold Converged? Maximum Force 0.010583 0.000450 NO RMS Force 0.001675 0.000300 NO Maximum Displacement 0.175565 0.001800 NO RMS Displacement 0.047350 0.001200 NO Predicted change in Energy=-1.258801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196670 1.305209 -0.703030 2 1 0 0.954188 1.860710 -1.224421 3 6 0 0.216412 1.306628 0.691639 4 1 0 0.994680 1.855766 1.188965 5 6 0 -0.575406 0.416211 -1.404052 6 1 0 -1.513778 0.079853 -1.012723 7 1 0 -0.485378 0.348988 -2.472475 8 6 0 -0.543143 0.428950 1.419048 9 1 0 -0.406247 0.357493 2.482139 10 1 0 -1.506147 0.116341 1.070151 11 6 0 0.237950 -1.505026 -0.693080 12 1 0 -0.493970 -2.034657 -1.273096 13 1 0 1.178496 -1.346909 -1.180186 14 6 0 0.177704 -1.530561 0.682008 15 1 0 1.073892 -1.431937 1.259637 16 1 0 -0.623913 -2.053009 1.169474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074367 0.000000 3 C 1.394809 2.126642 0.000000 4 H 2.125930 2.413731 1.074517 0.000000 5 C 1.370347 2.111516 2.410754 3.355775 0.000000 6 H 2.126743 3.050758 2.720916 3.780695 1.070895 7 H 2.123789 2.432137 3.379526 4.226948 1.074315 8 C 2.412129 3.358551 1.369805 2.110365 2.823313 9 H 3.377422 4.224812 2.120013 2.424813 3.890314 10 H 2.730781 3.789609 2.127737 3.048582 2.660429 11 C 2.810555 3.481881 3.134215 3.925514 2.204127 12 H 3.457841 4.156130 3.940687 4.838721 2.455715 13 H 2.867994 3.215757 3.386826 3.987956 2.496974 14 C 3.155991 3.967129 2.837469 3.520180 2.951057 15 H 3.480452 4.126305 2.925343 3.289416 3.637454 16 H 3.931571 4.851631 3.495945 4.230691 3.566852 6 7 8 9 10 6 H 0.000000 7 H 1.805800 0.000000 8 C 2.641498 3.892773 0.000000 9 H 3.676652 4.955253 1.074248 0.000000 10 H 2.083208 3.694089 1.070902 1.806003 0.000000 11 C 2.383812 2.669609 2.968410 3.737109 2.963054 12 H 2.361981 2.668398 3.649578 4.453299 3.337979 13 H 3.051562 2.704544 3.587999 4.339242 3.796370 14 C 2.885594 3.731373 2.214166 2.673241 2.387110 15 H 3.761005 4.419465 2.470448 2.624382 3.014908 16 H 3.178513 4.364925 2.495783 2.753360 2.343989 11 12 13 14 15 11 C 0.000000 12 H 1.073608 0.000000 13 H 1.070934 1.810738 0.000000 14 C 1.376644 2.127837 2.122046 0.000000 15 H 2.125381 3.039112 2.443544 1.070764 0.000000 16 H 2.124194 2.446092 3.044364 1.073855 1.810083 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 -1.291423 0.705605 0.280816 2 1 0 -1.828973 1.228171 1.050381 3 6 0 -1.296179 -0.689063 0.300079 4 1 0 -1.829668 -1.185237 1.089881 5 6 0 -0.417471 1.404557 -0.510084 6 1 0 -0.102578 1.012720 -1.455665 7 1 0 -0.345429 2.472758 -0.421146 8 6 0 -0.437129 -1.418512 -0.478577 9 1 0 -0.365593 -2.481849 -0.343647 10 1 0 -0.144515 -1.070051 -1.448002 11 6 0 1.519009 0.688076 0.261198 12 1 0 2.034224 1.266972 -0.481814 13 1 0 1.382622 1.175209 1.205126 14 6 0 1.539521 -0.687051 0.199915 15 1 0 1.458776 -1.264789 1.097820 16 1 0 2.043162 -1.175583 -0.613009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4473011 3.6241654 2.3560599 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5703842213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\diels_alder_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003388 0.001870 0.000173 Ang= -0.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724168. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603063725 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000271491 0.000093447 0.000430918 2 1 -0.000018696 0.000037708 -0.000033869 3 6 0.000373333 -0.000021771 -0.000508600 4 1 0.000030916 -0.000004549 -0.000068285 5 6 0.000176981 -0.000187886 0.000269459 6 1 -0.000069338 0.000174759 -0.000414608 7 1 0.000299859 0.000066808 0.000062639 8 6 -0.000368525 -0.000259883 0.000272355 9 1 -0.000308880 0.000022868 0.000061082 10 1 0.000134312 -0.000192610 -0.000125045 11 6 -0.000343740 0.000333125 0.000670933 12 1 -0.000236998 0.000048946 0.000254405 13 1 -0.000139846 -0.000355429 -0.000319488 14 6 0.000651593 0.000113461 -0.000421039 15 1 0.000071148 0.000160218 -0.000171787 16 1 0.000019372 -0.000029212 0.000040929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670933 RMS 0.000262057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000586933 RMS 0.000145336 Search for a saddle point. Step number 26 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 12 13 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06756 0.00215 0.01118 0.01537 0.01843 Eigenvalues --- 0.01998 0.02444 0.02566 0.03187 0.03668 Eigenvalues --- 0.04061 0.04691 0.04918 0.05155 0.06202 Eigenvalues --- 0.06713 0.07048 0.07280 0.07466 0.07977 Eigenvalues --- 0.08505 0.09974 0.10441 0.11901 0.12487 Eigenvalues --- 0.13093 0.16786 0.19870 0.36127 0.38405 Eigenvalues --- 0.38585 0.39388 0.40013 0.40135 0.40448 Eigenvalues --- 0.40483 0.40628 0.40845 0.41060 0.41882 Eigenvalues --- 0.47414 0.52301 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D5 D43 1 -0.59027 -0.57173 -0.18415 0.16731 0.16312 D15 D8 R14 D12 R2 1 -0.15946 0.15294 0.15017 -0.13958 -0.11828 RFO step: Lambda0=2.980378795D-07 Lambda=-2.91115366D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03765393 RMS(Int)= 0.00076076 Iteration 2 RMS(Cart)= 0.00095638 RMS(Int)= 0.00025232 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00025232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03026 0.00002 0.00000 0.00027 0.00027 2.03053 R2 2.63581 -0.00036 0.00000 -0.00237 -0.00219 2.63362 R3 2.58958 -0.00016 0.00000 -0.00204 -0.00193 2.58765 R4 2.03054 -0.00001 0.00000 -0.00003 -0.00003 2.03051 R5 2.58856 0.00043 0.00000 0.00172 0.00179 2.59035 R6 2.02370 -0.00015 0.00000 -0.00081 -0.00081 2.02289 R7 2.03016 -0.00004 0.00000 -0.00003 -0.00003 2.03013 R8 4.16520 -0.00011 0.00000 0.00981 0.00975 4.17495 R9 2.03003 0.00002 0.00000 0.00008 0.00008 2.03011 R10 2.02371 -0.00002 0.00000 -0.00087 -0.00087 2.02284 R11 4.18417 -0.00013 0.00000 -0.00227 -0.00232 4.18184 R12 2.02883 0.00000 0.00000 0.00049 0.00049 2.02932 R13 2.02377 -0.00003 0.00000 -0.00031 -0.00031 2.02347 R14 2.60148 -0.00059 0.00000 -0.00342 -0.00361 2.59788 R15 2.02345 -0.00002 0.00000 -0.00005 -0.00005 2.02340 R16 2.02929 0.00002 0.00000 0.00004 0.00004 2.02933 A1 2.06547 0.00002 0.00000 -0.00120 -0.00116 2.06431 A2 2.07650 0.00004 0.00000 -0.00021 -0.00014 2.07636 A3 2.11782 -0.00006 0.00000 0.00185 0.00170 2.11952 A4 2.06413 -0.00009 0.00000 -0.00082 -0.00075 2.06338 A5 2.12055 0.00010 0.00000 0.00144 0.00124 2.12179 A6 2.07520 -0.00001 0.00000 -0.00048 -0.00037 2.07483 A7 2.10658 -0.00003 0.00000 0.00218 0.00215 2.10874 A8 2.09687 0.00001 0.00000 -0.00264 -0.00254 2.09433 A9 1.76456 -0.00002 0.00000 0.00782 0.00730 1.77186 A10 2.00115 -0.00002 0.00000 -0.00119 -0.00122 1.99994 A11 1.50244 0.00016 0.00000 -0.00075 -0.00071 1.50173 A12 1.80835 -0.00001 0.00000 -0.00320 -0.00286 1.80549 A13 2.09148 0.00004 0.00000 0.00046 0.00060 2.09208 A14 2.10908 0.00008 0.00000 0.00181 0.00173 2.11081 A15 1.78212 -0.00017 0.00000 -0.01080 -0.01125 1.77087 A16 2.00159 -0.00006 0.00000 0.00013 0.00011 2.00170 A17 1.80191 0.00015 0.00000 0.00690 0.00721 1.80912 A18 1.49670 -0.00009 0.00000 -0.00107 -0.00104 1.49566 A19 1.57496 0.00004 0.00000 0.01355 0.01410 1.58906 A20 1.61949 -0.00015 0.00000 -0.01759 -0.01711 1.60238 A21 1.89887 0.00018 0.00000 0.00836 0.00715 1.90602 A22 2.01069 -0.00002 0.00000 -0.00231 -0.00231 2.00838 A23 2.09515 -0.00009 0.00000 -0.00530 -0.00530 2.08985 A24 2.08921 0.00007 0.00000 0.00532 0.00544 2.09465 A25 1.90745 -0.00003 0.00000 -0.00214 -0.00336 1.90409 A26 1.58220 0.00015 0.00000 0.02071 0.02125 1.60344 A27 1.60723 -0.00013 0.00000 -0.01953 -0.01910 1.58813 A28 2.09498 0.00000 0.00000 -0.00136 -0.00135 2.09364 A29 2.08877 -0.00004 0.00000 0.00059 0.00063 2.08940 A30 2.00944 0.00006 0.00000 0.00137 0.00143 2.01087 D1 -0.01026 0.00010 0.00000 0.01107 0.01107 0.00081 D2 -2.91899 0.00009 0.00000 0.01044 0.01057 -2.90842 D3 2.89823 0.00010 0.00000 0.01314 0.01299 2.91122 D4 -0.01050 0.00009 0.00000 0.01250 0.01249 0.00198 D5 -2.80594 0.00019 0.00000 0.01282 0.01272 -2.79322 D6 -0.10191 0.00005 0.00000 0.00814 0.00821 -0.09370 D7 1.87088 0.00002 0.00000 0.00853 0.00868 1.87957 D8 0.57019 0.00020 0.00000 0.01086 0.01092 0.58111 D9 -3.00896 0.00006 0.00000 0.00619 0.00641 -3.00255 D10 -1.03617 0.00003 0.00000 0.00657 0.00688 -1.02929 D11 2.99140 0.00007 0.00000 0.00982 0.00963 3.00103 D12 -0.59410 0.00019 0.00000 0.01610 0.01605 -0.57805 D13 1.01662 -0.00001 0.00000 0.00871 0.00839 1.02501 D14 0.08410 0.00007 0.00000 0.00923 0.00918 0.09327 D15 2.78179 0.00019 0.00000 0.01550 0.01559 2.79738 D16 -1.89068 -0.00001 0.00000 0.00811 0.00794 -1.88275 D17 3.08503 -0.00019 0.00000 -0.06909 -0.06902 3.01601 D18 -1.18668 -0.00022 0.00000 -0.07113 -0.07117 -1.25785 D19 0.95530 -0.00016 0.00000 -0.07067 -0.07076 0.88454 D20 0.98133 -0.00019 0.00000 -0.07145 -0.07137 0.90996 D21 2.99280 -0.00021 0.00000 -0.07349 -0.07351 2.91929 D22 -1.14840 -0.00015 0.00000 -0.07303 -0.07310 -1.22150 D23 -1.01596 -0.00020 0.00000 -0.06994 -0.06985 -1.08581 D24 0.99552 -0.00022 0.00000 -0.07198 -0.07200 0.92352 D25 3.13750 -0.00016 0.00000 -0.07152 -0.07158 3.06591 D26 -0.81067 -0.00017 0.00000 -0.07020 -0.07010 -0.88077 D27 1.32381 -0.00011 0.00000 -0.06345 -0.06333 1.26047 D28 -2.94914 -0.00005 0.00000 -0.06172 -0.06175 -3.01089 D29 -2.99184 -0.00019 0.00000 -0.06894 -0.06889 -3.06072 D30 -0.85736 -0.00014 0.00000 -0.06219 -0.06212 -0.91948 D31 1.15288 -0.00008 0.00000 -0.06045 -0.06054 1.09234 D32 1.29513 -0.00011 0.00000 -0.06901 -0.06895 1.22617 D33 -2.85358 -0.00006 0.00000 -0.06226 -0.06218 -2.91577 D34 -0.84334 0.00000 0.00000 -0.06053 -0.06060 -0.90395 D35 -0.08085 0.00031 0.00000 0.08003 0.08009 -0.00077 D36 -1.86965 0.00014 0.00000 0.05616 0.05634 -1.81331 D37 1.73629 0.00010 0.00000 0.05434 0.05423 1.79052 D38 -1.85499 0.00018 0.00000 0.06010 0.06028 -1.79471 D39 2.63939 0.00001 0.00000 0.03623 0.03654 2.67593 D40 -0.03784 -0.00003 0.00000 0.03440 0.03442 -0.00342 D41 1.74610 0.00028 0.00000 0.06629 0.06616 1.81226 D42 -0.04270 0.00011 0.00000 0.04242 0.04242 -0.00028 D43 -2.71994 0.00007 0.00000 0.04060 0.04030 -2.67963 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.122076 0.001800 NO RMS Displacement 0.037625 0.001200 NO Predicted change in Energy=-1.617120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207097 1.306567 -0.694178 2 1 0 0.976233 1.859725 -1.201142 3 6 0 0.204786 1.304604 0.699471 4 1 0 0.972165 1.857225 1.209655 5 6 0 -0.558745 0.426330 -1.410926 6 1 0 -1.510363 0.101836 -1.043464 7 1 0 -0.445022 0.360050 -2.477128 8 6 0 -0.561411 0.421139 1.414592 9 1 0 -0.446810 0.354617 2.480679 10 1 0 -1.510700 0.091766 1.045532 11 6 0 0.210091 -1.515545 -0.690538 12 1 0 -0.558570 -2.040758 -1.225802 13 1 0 1.129224 -1.388358 -1.224927 14 6 0 0.208938 -1.520552 0.684189 15 1 0 1.127715 -1.397451 1.220076 16 1 0 -0.562619 -2.047146 1.213913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074508 0.000000 3 C 1.393652 2.124999 0.000000 4 H 2.124413 2.410802 1.074499 0.000000 5 C 1.369328 2.110637 2.410004 3.355382 0.000000 6 H 2.126745 3.049294 2.725107 3.784294 1.070468 7 H 2.121336 2.428402 3.377161 4.224017 1.074297 8 C 2.412778 3.357968 1.370754 2.110971 2.825524 9 H 3.378390 4.224478 2.121263 2.426278 3.893875 10 H 2.730047 3.789203 2.129231 3.050967 2.655624 11 C 2.822116 3.498591 3.144104 3.945512 2.209286 12 H 3.474688 4.191659 3.934569 4.844469 2.474025 13 H 2.897350 3.251772 3.436559 4.060254 2.485342 14 C 3.145234 3.945819 2.825200 3.502571 2.961282 15 H 3.438549 4.061335 2.902400 3.258407 3.618356 16 H 3.934547 4.843986 3.476749 4.195198 3.606643 6 7 8 9 10 6 H 0.000000 7 H 1.804721 0.000000 8 C 2.654149 3.893940 0.000000 9 H 3.689801 4.957811 1.074291 0.000000 10 H 2.089021 3.690092 1.070439 1.805713 0.000000 11 C 2.387559 2.671878 2.962690 3.739739 2.925493 12 H 2.351567 2.709721 3.610073 4.414558 3.257786 13 H 3.036614 2.665180 3.619336 4.387866 3.783510 14 C 2.927955 3.736074 2.212937 2.678366 2.384804 15 H 3.785622 4.385388 2.489629 2.671702 3.034710 16 H 3.257620 4.408197 2.476429 2.717825 2.345667 11 12 13 14 15 11 C 0.000000 12 H 1.073870 0.000000 13 H 1.070772 1.809496 0.000000 14 C 1.374737 2.123146 2.123470 0.000000 15 H 2.122835 3.039691 2.445021 1.070738 0.000000 16 H 2.122878 2.439726 3.040439 1.073876 1.810903 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 -1.291429 0.699544 0.291681 2 1 0 -1.824932 1.209521 1.072620 3 6 0 -1.294564 -0.694104 0.291247 4 1 0 -1.831253 -1.201273 1.071820 5 6 0 -0.426430 1.412081 -0.495165 6 1 0 -0.125216 1.042205 -1.453477 7 1 0 -0.353694 2.478181 -0.384465 8 6 0 -0.431530 -1.413438 -0.494053 9 1 0 -0.366253 -2.479612 -0.379540 10 1 0 -0.122719 -1.046813 -1.451165 11 6 0 1.529975 0.685605 0.229858 12 1 0 2.039326 1.217952 -0.551401 13 1 0 1.425874 1.221645 1.150932 14 6 0 1.529978 -0.689131 0.230486 15 1 0 1.426078 -1.223375 1.152586 16 1 0 2.036786 -1.221773 -0.552232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4447898 3.6231127 2.3546893 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5574383475 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\diels_alder_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000359 -0.000475 0.000021 Ang= -0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603201683 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008378 0.000291379 -0.000466673 2 1 -0.000023246 -0.000066466 -0.000026642 3 6 -0.000425624 -0.000398010 0.001374410 4 1 -0.000046256 -0.000038708 0.000110263 5 6 -0.000152723 0.000005398 -0.000630147 6 1 -0.000157396 -0.000207200 0.000201898 7 1 0.000137925 -0.000054119 -0.000001240 8 6 0.000940836 0.000800490 -0.000468747 9 1 -0.000013657 -0.000190941 -0.000009239 10 1 -0.000193583 0.000120168 -0.000122458 11 6 -0.000030570 -0.000555870 -0.000951481 12 1 -0.000103678 0.000180084 0.000010417 13 1 0.000062755 0.000154363 0.000044388 14 6 -0.000019753 -0.000355694 0.000667839 15 1 -0.000078476 0.000211982 0.000184022 16 1 0.000111824 0.000103143 0.000083390 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374410 RMS 0.000379945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000969768 RMS 0.000203402 Search for a saddle point. Step number 27 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 12 13 14 16 17 19 20 21 22 23 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06984 0.00230 0.01302 0.01358 0.01742 Eigenvalues --- 0.01975 0.02395 0.02602 0.03039 0.03595 Eigenvalues --- 0.03986 0.04696 0.04838 0.05425 0.06218 Eigenvalues --- 0.06727 0.07016 0.07236 0.07526 0.07987 Eigenvalues --- 0.08543 0.09925 0.10271 0.11908 0.12314 Eigenvalues --- 0.13088 0.16886 0.19932 0.36213 0.38482 Eigenvalues --- 0.38711 0.39711 0.40016 0.40137 0.40454 Eigenvalues --- 0.40489 0.40635 0.40846 0.41060 0.42376 Eigenvalues --- 0.47474 0.52421 Eigenvectors required to have negative eigenvalues: R11 R8 D39 D15 D43 1 -0.58236 -0.57669 -0.17627 -0.17437 0.16176 D5 D12 D8 R14 R2 1 0.16138 -0.16017 0.15330 0.14549 -0.12556 RFO step: Lambda0=1.208609759D-06 Lambda=-1.49340132D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00198332 RMS(Int)= 0.00000353 Iteration 2 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03053 -0.00004 0.00000 -0.00007 -0.00007 2.03045 R2 2.63362 0.00090 0.00000 0.00154 0.00154 2.63516 R3 2.58765 0.00046 0.00000 0.00146 0.00147 2.58912 R4 2.03051 0.00000 0.00000 -0.00006 -0.00006 2.03045 R5 2.59035 -0.00097 0.00000 -0.00150 -0.00150 2.58885 R6 2.02289 0.00027 0.00000 0.00060 0.00060 2.02349 R7 2.03013 0.00002 0.00000 -0.00004 -0.00004 2.03009 R8 4.17495 0.00009 0.00000 0.00018 0.00018 4.17512 R9 2.03011 0.00000 0.00000 0.00002 0.00002 2.03013 R10 2.02284 0.00018 0.00000 0.00067 0.00067 2.02350 R11 4.18184 0.00011 0.00000 -0.00617 -0.00617 4.17568 R12 2.02932 -0.00002 0.00000 -0.00020 -0.00020 2.02912 R13 2.02347 0.00005 0.00000 0.00005 0.00005 2.02351 R14 2.59788 0.00091 0.00000 0.00220 0.00220 2.60008 R15 2.02340 0.00005 0.00000 0.00012 0.00012 2.02352 R16 2.02933 -0.00009 0.00000 -0.00021 -0.00021 2.02912 A1 2.06431 0.00001 0.00000 0.00001 0.00001 2.06432 A2 2.07636 -0.00012 0.00000 -0.00088 -0.00088 2.07549 A3 2.11952 0.00009 0.00000 0.00050 0.00050 2.12002 A4 2.06338 0.00017 0.00000 0.00097 0.00097 2.06435 A5 2.12179 -0.00012 0.00000 -0.00179 -0.00179 2.12000 A6 2.07483 -0.00005 0.00000 0.00068 0.00068 2.07551 A7 2.10874 -0.00004 0.00000 -0.00026 -0.00026 2.10848 A8 2.09433 0.00004 0.00000 -0.00055 -0.00055 2.09378 A9 1.77186 0.00001 0.00000 0.00133 0.00133 1.77319 A10 1.99994 0.00006 0.00000 0.00121 0.00121 2.00115 A11 1.50173 -0.00012 0.00000 -0.00194 -0.00194 1.49979 A12 1.80549 -0.00004 0.00000 -0.00039 -0.00039 1.80511 A13 2.09208 0.00003 0.00000 0.00164 0.00164 2.09373 A14 2.11081 -0.00007 0.00000 -0.00178 -0.00179 2.10902 A15 1.77087 0.00028 0.00000 0.00220 0.00220 1.77306 A16 2.00170 0.00001 0.00000 -0.00075 -0.00075 2.00095 A17 1.80912 -0.00022 0.00000 -0.00375 -0.00375 1.80537 A18 1.49566 -0.00001 0.00000 0.00331 0.00332 1.49898 A19 1.58906 -0.00011 0.00000 -0.00050 -0.00050 1.58856 A20 1.60238 0.00011 0.00000 -0.00043 -0.00043 1.60196 A21 1.90602 -0.00015 0.00000 -0.00125 -0.00125 1.90477 A22 2.00838 0.00004 0.00000 0.00174 0.00174 2.01012 A23 2.08985 0.00011 0.00000 0.00017 0.00017 2.09002 A24 2.09465 -0.00008 0.00000 -0.00080 -0.00080 2.09385 A25 1.90409 0.00004 0.00000 0.00085 0.00085 1.90494 A26 1.60344 -0.00026 0.00000 -0.00205 -0.00205 1.60140 A27 1.58813 0.00005 0.00000 0.00031 0.00031 1.58844 A28 2.09364 0.00017 0.00000 0.00059 0.00059 2.09422 A29 2.08940 -0.00001 0.00000 0.00067 0.00067 2.09007 A30 2.01087 -0.00009 0.00000 -0.00098 -0.00098 2.00989 D1 0.00081 -0.00004 0.00000 -0.00075 -0.00074 0.00007 D2 -2.90842 -0.00001 0.00000 -0.00016 -0.00016 -2.90858 D3 2.91122 -0.00013 0.00000 -0.00266 -0.00266 2.90856 D4 0.00198 -0.00010 0.00000 -0.00208 -0.00208 -0.00009 D5 -2.79322 -0.00014 0.00000 -0.00046 -0.00046 -2.79368 D6 -0.09370 0.00003 0.00000 0.00088 0.00088 -0.09281 D7 1.87957 0.00001 0.00000 0.00109 0.00110 1.88066 D8 0.58111 -0.00006 0.00000 0.00135 0.00135 0.58246 D9 -3.00255 0.00011 0.00000 0.00270 0.00270 -2.99985 D10 -1.02929 0.00008 0.00000 0.00291 0.00291 -1.02638 D11 3.00103 -0.00006 0.00000 -0.00108 -0.00108 2.99995 D12 -0.57805 -0.00013 0.00000 -0.00361 -0.00361 -0.58166 D13 1.02501 0.00000 0.00000 0.00126 0.00126 1.02627 D14 0.09327 -0.00005 0.00000 -0.00053 -0.00052 0.09275 D15 2.79738 -0.00013 0.00000 -0.00306 -0.00306 2.79433 D16 -1.88275 0.00001 0.00000 0.00181 0.00181 -1.88094 D17 3.01601 -0.00007 0.00000 -0.00237 -0.00237 3.01364 D18 -1.25785 -0.00003 0.00000 -0.00066 -0.00067 -1.25851 D19 0.88454 -0.00010 0.00000 -0.00204 -0.00205 0.88250 D20 0.90996 -0.00001 0.00000 -0.00178 -0.00178 0.90819 D21 2.91929 0.00003 0.00000 -0.00007 -0.00007 2.91922 D22 -1.22150 -0.00004 0.00000 -0.00145 -0.00145 -1.22295 D23 -1.08581 -0.00004 0.00000 -0.00256 -0.00256 -1.08837 D24 0.92352 0.00000 0.00000 -0.00085 -0.00085 0.92267 D25 3.06591 -0.00008 0.00000 -0.00223 -0.00223 3.06368 D26 -0.88077 -0.00003 0.00000 -0.00162 -0.00162 -0.88239 D27 1.26047 0.00005 0.00000 -0.00164 -0.00164 1.25883 D28 -3.01089 -0.00005 0.00000 -0.00268 -0.00268 -3.01357 D29 -3.06072 -0.00009 0.00000 -0.00284 -0.00284 -3.06356 D30 -0.91948 -0.00001 0.00000 -0.00286 -0.00286 -0.92234 D31 1.09234 -0.00011 0.00000 -0.00390 -0.00390 1.08844 D32 1.22617 -0.00009 0.00000 -0.00273 -0.00273 1.22345 D33 -2.91577 -0.00001 0.00000 -0.00275 -0.00275 -2.91852 D34 -0.90395 -0.00011 0.00000 -0.00379 -0.00379 -0.90774 D35 -0.00077 -0.00020 0.00000 0.00067 0.00067 -0.00009 D36 -1.81331 0.00001 0.00000 0.00238 0.00238 -1.81094 D37 1.79052 -0.00013 0.00000 0.00195 0.00195 1.79247 D38 -1.79471 -0.00002 0.00000 0.00205 0.00205 -1.79266 D39 2.67593 0.00019 0.00000 0.00375 0.00375 2.67968 D40 -0.00342 0.00005 0.00000 0.00332 0.00332 -0.00010 D41 1.81226 -0.00021 0.00000 -0.00111 -0.00111 1.81115 D42 -0.00028 0.00001 0.00000 0.00059 0.00059 0.00031 D43 -2.67963 -0.00013 0.00000 0.00016 0.00016 -2.67947 Item Value Threshold Converged? Maximum Force 0.000970 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.010013 0.001800 NO RMS Displacement 0.001984 0.001200 NO Predicted change in Energy=-6.861852D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206214 1.307667 -0.693947 2 1 0 0.974490 1.861536 -1.201360 3 6 0 0.205471 1.304670 0.700516 4 1 0 0.973155 1.856396 1.211147 5 6 0 -0.558528 0.425905 -1.411475 6 1 0 -1.509877 0.099743 -1.043865 7 1 0 -0.443325 0.359734 -2.477506 8 6 0 -0.560043 0.419989 1.413342 9 1 0 -0.446010 0.349319 2.479232 10 1 0 -1.510773 0.094609 1.043426 11 6 0 0.209346 -1.516427 -0.691007 12 1 0 -0.560436 -2.040666 -1.225403 13 1 0 1.128658 -1.389046 -1.225090 14 6 0 0.208547 -1.519414 0.684892 15 1 0 1.127004 -1.394096 1.220938 16 1 0 -0.561884 -2.045869 1.216161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074470 0.000000 3 C 1.394467 2.125705 0.000000 4 H 2.125719 2.412513 1.074469 0.000000 5 C 1.370103 2.110765 2.411728 3.357157 0.000000 6 H 2.127555 3.049720 2.727111 3.786338 1.070786 7 H 2.121688 2.427788 3.378412 4.225230 1.074278 8 C 2.411594 3.357010 1.369961 2.110650 2.824823 9 H 3.378298 4.225090 2.121546 2.427623 3.893087 10 H 2.727274 3.786506 2.127752 3.049905 2.653878 11 C 2.824098 3.500934 3.145623 3.946838 2.209380 12 H 3.475850 4.193299 3.935360 4.845180 2.473580 13 H 2.899186 3.254323 3.437491 4.061074 2.485032 14 C 3.145408 3.946573 2.824129 3.501094 2.960984 15 H 3.437174 4.060780 2.898863 3.254146 3.617046 16 H 3.935059 4.844860 3.475750 4.193333 3.607513 6 7 8 9 10 6 H 0.000000 7 H 1.805673 0.000000 8 C 2.653791 3.893064 0.000000 9 H 3.688673 4.956750 1.074300 0.000000 10 H 2.087298 3.688726 1.070793 1.805584 0.000000 11 C 2.385842 2.671617 2.961411 3.736431 2.926176 12 H 2.348562 2.709870 3.608019 4.410152 3.257319 13 H 3.034997 2.664191 3.617408 4.384461 3.783384 14 C 2.926303 3.735893 2.209673 2.672127 2.385305 15 H 3.783388 4.384101 2.484765 2.664053 3.034077 16 H 3.257308 4.409553 2.473730 2.710295 2.347738 11 12 13 14 15 11 C 0.000000 12 H 1.073764 0.000000 13 H 1.070797 1.810428 0.000000 14 C 1.375903 2.124210 2.124060 0.000000 15 H 2.124287 3.041396 2.446033 1.070800 0.000000 16 H 2.124240 2.441570 3.041226 1.073763 1.810297 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 -1.293261 0.698053 0.290670 2 1 0 -1.828292 1.207463 1.070882 3 6 0 -1.294244 -0.696413 0.290706 4 1 0 -1.830038 -1.205049 1.070896 5 6 0 -0.426861 1.412646 -0.494116 6 1 0 -0.123193 1.043590 -1.452326 7 1 0 -0.355090 2.478547 -0.381075 8 6 0 -0.429008 -1.412176 -0.494050 9 1 0 -0.358823 -2.478202 -0.380986 10 1 0 -0.124012 -1.043707 -1.452072 11 6 0 1.530172 0.687054 0.230382 12 1 0 2.038506 1.219534 -0.551303 13 1 0 1.424988 1.221997 1.151999 14 6 0 1.529230 -0.688849 0.230351 15 1 0 1.423049 -1.224035 1.151716 16 1 0 2.036738 -1.222036 -0.551386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455120 3.6240551 2.3546344 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5546842561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\diels_alder_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000329 0.000229 -0.000408 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208506 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011628 -0.000032673 -0.000028429 2 1 0.000002916 -0.000003304 0.000002265 3 6 -0.000009966 0.000026822 -0.000073270 4 1 -0.000003474 0.000002904 -0.000003021 5 6 0.000046003 0.000058972 0.000061538 6 1 -0.000000426 -0.000031313 -0.000014458 7 1 0.000002554 0.000002092 -0.000005593 8 6 -0.000018364 -0.000067847 0.000050869 9 1 0.000007749 -0.000005909 -0.000005400 10 1 0.000002875 0.000037633 -0.000005271 11 6 -0.000001675 0.000017069 0.000035941 12 1 0.000006137 -0.000001952 -0.000004003 13 1 -0.000009012 0.000016923 -0.000017014 14 6 -0.000020706 -0.000010689 0.000036910 15 1 0.000010881 -0.000005189 -0.000028404 16 1 -0.000003863 -0.000003537 -0.000002660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073270 RMS 0.000026285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066151 RMS 0.000013789 Search for a saddle point. Step number 28 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 12 13 14 16 17 19 20 21 22 23 24 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06978 0.00198 0.01263 0.01362 0.01721 Eigenvalues --- 0.01956 0.02244 0.02532 0.03292 0.03534 Eigenvalues --- 0.03971 0.04665 0.04726 0.05935 0.06487 Eigenvalues --- 0.06694 0.06946 0.07201 0.07527 0.07899 Eigenvalues --- 0.08580 0.09808 0.10260 0.11910 0.12210 Eigenvalues --- 0.13333 0.16991 0.20081 0.36302 0.38484 Eigenvalues --- 0.38715 0.39765 0.40017 0.40140 0.40455 Eigenvalues --- 0.40494 0.40634 0.40845 0.41059 0.42517 Eigenvalues --- 0.47527 0.52466 Eigenvectors required to have negative eigenvalues: R11 R8 D15 D39 D43 1 -0.57992 -0.57406 -0.17842 -0.17478 0.16549 D5 D12 D8 R14 R2 1 0.16431 -0.16388 0.15267 0.14522 -0.12464 RFO step: Lambda0=4.443022172D-09 Lambda=-1.72259562D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041653 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 0.00000 0.00000 0.00000 0.00000 2.03046 R2 2.63516 -0.00002 0.00000 -0.00002 -0.00002 2.63514 R3 2.58912 -0.00007 0.00000 -0.00033 -0.00033 2.58879 R4 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R5 2.58885 0.00005 0.00000 0.00018 0.00018 2.58903 R6 2.02349 0.00000 0.00000 0.00001 0.00001 2.02350 R7 2.03009 0.00001 0.00000 0.00003 0.00003 2.03012 R8 4.17512 -0.00001 0.00000 0.00091 0.00091 4.17604 R9 2.03013 0.00000 0.00000 -0.00003 -0.00003 2.03011 R10 2.02350 -0.00001 0.00000 -0.00003 -0.00003 2.02348 R11 4.17568 0.00000 0.00000 -0.00042 -0.00042 4.17526 R12 2.02912 0.00000 0.00000 -0.00002 -0.00002 2.02910 R13 2.02351 0.00000 0.00000 -0.00001 -0.00001 2.02350 R14 2.60008 -0.00001 0.00000 -0.00017 -0.00017 2.59991 R15 2.02352 -0.00001 0.00000 0.00000 0.00000 2.02352 R16 2.02912 0.00000 0.00000 0.00001 0.00001 2.02912 A1 2.06432 0.00000 0.00000 -0.00012 -0.00012 2.06420 A2 2.07549 0.00000 0.00000 0.00006 0.00006 2.07555 A3 2.12002 -0.00001 0.00000 0.00005 0.00005 2.12006 A4 2.06435 -0.00001 0.00000 -0.00007 -0.00007 2.06427 A5 2.12000 0.00002 0.00000 0.00018 0.00018 2.12018 A6 2.07551 -0.00001 0.00000 -0.00011 -0.00011 2.07540 A7 2.10848 0.00002 0.00000 0.00023 0.00023 2.10871 A8 2.09378 -0.00001 0.00000 0.00003 0.00003 2.09381 A9 1.77319 0.00001 0.00000 0.00005 0.00005 1.77324 A10 2.00115 -0.00001 0.00000 -0.00007 -0.00007 2.00107 A11 1.49979 -0.00002 0.00000 -0.00059 -0.00059 1.49919 A12 1.80511 0.00000 0.00000 0.00008 0.00008 1.80519 A13 2.09373 0.00001 0.00000 0.00001 0.00001 2.09374 A14 2.10902 -0.00002 0.00000 -0.00027 -0.00027 2.10875 A15 1.77306 -0.00001 0.00000 0.00003 0.00003 1.77309 A16 2.00095 0.00001 0.00000 0.00014 0.00014 2.00109 A17 1.80537 0.00000 0.00000 -0.00038 -0.00038 1.80499 A18 1.49898 0.00002 0.00000 0.00065 0.00065 1.49962 A19 1.58856 -0.00001 0.00000 -0.00019 -0.00019 1.58837 A20 1.60196 -0.00003 0.00000 -0.00076 -0.00076 1.60120 A21 1.90477 0.00002 0.00000 0.00017 0.00017 1.90494 A22 2.01012 -0.00001 0.00000 -0.00008 -0.00008 2.01004 A23 2.09002 0.00000 0.00000 0.00017 0.00017 2.09019 A24 2.09385 0.00001 0.00000 0.00023 0.00023 2.09408 A25 1.90494 -0.00002 0.00000 -0.00007 -0.00007 1.90487 A26 1.60140 0.00002 0.00000 0.00029 0.00029 1.60169 A27 1.58844 0.00001 0.00000 0.00003 0.00003 1.58847 A28 2.09422 -0.00002 0.00000 -0.00038 -0.00038 2.09384 A29 2.09007 0.00001 0.00000 0.00016 0.00016 2.09024 A30 2.00989 0.00001 0.00000 0.00012 0.00012 2.01001 D1 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D2 -2.90858 0.00000 0.00000 -0.00007 -0.00007 -2.90865 D3 2.90856 0.00000 0.00000 -0.00009 -0.00009 2.90847 D4 -0.00009 0.00000 0.00000 -0.00008 -0.00008 -0.00018 D5 -2.79368 -0.00001 0.00000 -0.00012 -0.00012 -2.79381 D6 -0.09281 0.00000 0.00000 0.00035 0.00035 -0.09246 D7 1.88066 0.00001 0.00000 0.00050 0.00050 1.88116 D8 0.58246 -0.00001 0.00000 -0.00008 -0.00008 0.58238 D9 -2.99985 0.00000 0.00000 0.00039 0.00039 -2.99947 D10 -1.02638 0.00001 0.00000 0.00054 0.00054 -1.02584 D11 2.99995 -0.00001 0.00000 -0.00025 -0.00025 2.99970 D12 -0.58166 -0.00002 0.00000 -0.00053 -0.00053 -0.58218 D13 1.02627 0.00000 0.00000 0.00020 0.00020 1.02646 D14 0.09275 0.00000 0.00000 -0.00025 -0.00025 0.09250 D15 2.79433 -0.00001 0.00000 -0.00052 -0.00052 2.79380 D16 -1.88094 0.00000 0.00000 0.00020 0.00020 -1.88074 D17 3.01364 0.00001 0.00000 -0.00062 -0.00062 3.01302 D18 -1.25851 0.00000 0.00000 -0.00073 -0.00073 -1.25924 D19 0.88250 0.00001 0.00000 -0.00076 -0.00076 0.88174 D20 0.90819 -0.00001 0.00000 -0.00074 -0.00074 0.90745 D21 2.91922 -0.00001 0.00000 -0.00085 -0.00085 2.91837 D22 -1.22295 -0.00001 0.00000 -0.00088 -0.00088 -1.22383 D23 -1.08837 0.00000 0.00000 -0.00053 -0.00053 -1.08890 D24 0.92267 0.00000 0.00000 -0.00064 -0.00064 0.92202 D25 3.06368 0.00000 0.00000 -0.00067 -0.00067 3.06300 D26 -0.88239 0.00002 0.00000 -0.00038 -0.00038 -0.88277 D27 1.25883 0.00000 0.00000 -0.00069 -0.00069 1.25814 D28 -3.01357 0.00001 0.00000 -0.00056 -0.00056 -3.01413 D29 -3.06356 0.00001 0.00000 -0.00025 -0.00025 -3.06381 D30 -0.92234 -0.00001 0.00000 -0.00055 -0.00055 -0.92289 D31 1.08844 0.00000 0.00000 -0.00042 -0.00042 1.08802 D32 1.22345 0.00000 0.00000 -0.00053 -0.00053 1.22291 D33 -2.91852 -0.00002 0.00000 -0.00084 -0.00084 -2.91936 D34 -0.90774 -0.00001 0.00000 -0.00071 -0.00071 -0.90844 D35 -0.00009 0.00001 0.00000 0.00069 0.00069 0.00060 D36 -1.81094 0.00001 0.00000 0.00056 0.00056 -1.81038 D37 1.79247 0.00001 0.00000 0.00076 0.00076 1.79323 D38 -1.79266 0.00000 0.00000 0.00073 0.00073 -1.79193 D39 2.67968 0.00000 0.00000 0.00060 0.00060 2.68028 D40 -0.00010 0.00000 0.00000 0.00081 0.00081 0.00070 D41 1.81115 -0.00001 0.00000 -0.00003 -0.00003 1.81112 D42 0.00031 -0.00001 0.00000 -0.00016 -0.00016 0.00015 D43 -2.67947 0.00000 0.00000 0.00004 0.00004 -2.67943 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001329 0.001800 YES RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-8.391281D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3945 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3701 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0745 -DE/DX = 0.0 ! ! R5 R(3,8) 1.37 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.0708 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0743 -DE/DX = 0.0 ! ! R8 R(5,11) 2.2094 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0743 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0708 -DE/DX = 0.0 ! ! R11 R(8,14) 2.2097 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0738 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3759 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0708 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0738 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2769 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.9166 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.468 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2783 -DE/DX = 0.0 ! ! A5 A(1,3,8) 121.4672 -DE/DX = 0.0 ! ! A6 A(4,3,8) 118.9179 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.8069 -DE/DX = 0.0 ! ! A8 A(1,5,7) 119.9648 -DE/DX = 0.0 ! ! A9 A(1,5,11) 101.5964 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.6572 -DE/DX = 0.0 ! ! A11 A(6,5,11) 85.9315 -DE/DX = 0.0 ! ! A12 A(7,5,11) 103.4249 -DE/DX = 0.0 ! ! A13 A(3,8,9) 119.9617 -DE/DX = 0.0 ! ! A14 A(3,8,10) 120.8378 -DE/DX = 0.0 ! ! A15 A(3,8,14) 101.589 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.646 -DE/DX = 0.0 ! ! A17 A(9,8,14) 103.4399 -DE/DX = 0.0 ! ! A18 A(10,8,14) 85.8851 -DE/DX = 0.0 ! ! A19 A(5,11,12) 91.0177 -DE/DX = 0.0 ! ! A20 A(5,11,13) 91.7854 -DE/DX = 0.0 ! ! A21 A(5,11,14) 109.1353 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.1715 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.7494 -DE/DX = 0.0 ! ! A24 A(13,11,14) 119.9687 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.145 -DE/DX = 0.0 ! ! A26 A(8,14,15) 91.7533 -DE/DX = 0.0 ! ! A27 A(8,14,16) 91.0109 -DE/DX = 0.0 ! ! A28 A(11,14,15) 119.99 -DE/DX = 0.0 ! ! A29 A(11,14,16) 119.7524 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.1584 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0039 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -166.6495 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 166.648 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) -0.0053 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -160.0663 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -5.3179 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) 107.7539 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 33.3726 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -171.879 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) -58.8072 -DE/DX = 0.0 ! ! D11 D(1,3,8,9) 171.8845 -DE/DX = 0.0 ! ! D12 D(1,3,8,10) -33.3265 -DE/DX = 0.0 ! ! D13 D(1,3,8,14) 58.8007 -DE/DX = 0.0 ! ! D14 D(4,3,8,9) 5.3141 -DE/DX = 0.0 ! ! D15 D(4,3,8,10) 160.1031 -DE/DX = 0.0 ! ! D16 D(4,3,8,14) -107.7697 -DE/DX = 0.0 ! ! D17 D(1,5,11,12) 172.6686 -DE/DX = 0.0 ! ! D18 D(1,5,11,13) -72.1075 -DE/DX = 0.0 ! ! D19 D(1,5,11,14) 50.5635 -DE/DX = 0.0 ! ! D20 D(6,5,11,12) 52.0352 -DE/DX = 0.0 ! ! D21 D(6,5,11,13) 167.2591 -DE/DX = 0.0 ! ! D22 D(6,5,11,14) -70.0699 -DE/DX = 0.0 ! ! D23 D(7,5,11,12) -62.359 -DE/DX = 0.0 ! ! D24 D(7,5,11,13) 52.8649 -DE/DX = 0.0 ! ! D25 D(7,5,11,14) 175.5358 -DE/DX = 0.0 ! ! D26 D(3,8,14,11) -50.5572 -DE/DX = 0.0 ! ! D27 D(3,8,14,15) 72.1256 -DE/DX = 0.0 ! ! D28 D(3,8,14,16) -172.665 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -175.5291 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -52.8462 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 62.3631 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 70.0984 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -167.2188 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -52.0094 -DE/DX = 0.0 ! ! D35 D(5,11,14,8) -0.0054 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) -103.759 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) 102.7007 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -102.712 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 153.5344 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.006 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 103.7715 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0178 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -153.5225 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206214 1.307667 -0.693947 2 1 0 0.974490 1.861536 -1.201360 3 6 0 0.205471 1.304670 0.700516 4 1 0 0.973155 1.856396 1.211147 5 6 0 -0.558528 0.425905 -1.411475 6 1 0 -1.509877 0.099743 -1.043865 7 1 0 -0.443325 0.359734 -2.477506 8 6 0 -0.560043 0.419989 1.413342 9 1 0 -0.446010 0.349319 2.479232 10 1 0 -1.510773 0.094609 1.043426 11 6 0 0.209346 -1.516427 -0.691007 12 1 0 -0.560436 -2.040666 -1.225403 13 1 0 1.128658 -1.389046 -1.225090 14 6 0 0.208547 -1.519414 0.684892 15 1 0 1.127004 -1.394096 1.220938 16 1 0 -0.561884 -2.045869 1.216161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074470 0.000000 3 C 1.394467 2.125705 0.000000 4 H 2.125719 2.412513 1.074469 0.000000 5 C 1.370103 2.110765 2.411728 3.357157 0.000000 6 H 2.127555 3.049720 2.727111 3.786338 1.070786 7 H 2.121688 2.427788 3.378412 4.225230 1.074278 8 C 2.411594 3.357010 1.369961 2.110650 2.824823 9 H 3.378298 4.225090 2.121546 2.427623 3.893087 10 H 2.727274 3.786506 2.127752 3.049905 2.653878 11 C 2.824098 3.500934 3.145623 3.946838 2.209380 12 H 3.475850 4.193299 3.935360 4.845180 2.473580 13 H 2.899186 3.254323 3.437491 4.061074 2.485032 14 C 3.145408 3.946573 2.824129 3.501094 2.960984 15 H 3.437174 4.060780 2.898863 3.254146 3.617046 16 H 3.935059 4.844860 3.475750 4.193333 3.607513 6 7 8 9 10 6 H 0.000000 7 H 1.805673 0.000000 8 C 2.653791 3.893064 0.000000 9 H 3.688673 4.956750 1.074300 0.000000 10 H 2.087298 3.688726 1.070793 1.805584 0.000000 11 C 2.385842 2.671617 2.961411 3.736431 2.926176 12 H 2.348562 2.709870 3.608019 4.410152 3.257319 13 H 3.034997 2.664191 3.617408 4.384461 3.783384 14 C 2.926303 3.735893 2.209673 2.672127 2.385305 15 H 3.783388 4.384101 2.484765 2.664053 3.034077 16 H 3.257308 4.409553 2.473730 2.710295 2.347738 11 12 13 14 15 11 C 0.000000 12 H 1.073764 0.000000 13 H 1.070797 1.810428 0.000000 14 C 1.375903 2.124210 2.124060 0.000000 15 H 2.124287 3.041396 2.446033 1.070800 0.000000 16 H 2.124240 2.441570 3.041226 1.073763 1.810297 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 -1.293261 0.698053 0.290670 2 1 0 -1.828292 1.207463 1.070882 3 6 0 -1.294244 -0.696413 0.290706 4 1 0 -1.830038 -1.205049 1.070896 5 6 0 -0.426861 1.412646 -0.494116 6 1 0 -0.123193 1.043590 -1.452326 7 1 0 -0.355090 2.478547 -0.381075 8 6 0 -0.429008 -1.412176 -0.494050 9 1 0 -0.358823 -2.478202 -0.380986 10 1 0 -0.124012 -1.043707 -1.452072 11 6 0 1.530172 0.687054 0.230382 12 1 0 2.038506 1.219534 -0.551303 13 1 0 1.424988 1.221997 1.151999 14 6 0 1.529230 -0.688849 0.230351 15 1 0 1.423049 -1.224035 1.151716 16 1 0 2.036738 -1.222036 -0.551386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455120 3.6240551 2.3546344 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17188 -11.17140 -11.16236 -11.16212 -11.15595 Alpha occ. eigenvalues -- -11.15555 -1.09752 -1.01489 -0.97891 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71238 -0.67580 -0.63967 -0.59518 Alpha occ. eigenvalues -- -0.56718 -0.56497 -0.51451 -0.50039 -0.48110 Alpha occ. eigenvalues -- -0.47758 -0.30292 -0.30086 Alpha virt. eigenvalues -- 0.14241 0.17295 0.26626 0.28092 0.31645 Alpha virt. eigenvalues -- 0.32852 0.33399 0.33554 0.35653 0.39609 Alpha virt. eigenvalues -- 0.39623 0.43800 0.44671 0.49571 0.53394 Alpha virt. eigenvalues -- 0.60226 0.66367 0.83948 0.88185 0.92840 Alpha virt. eigenvalues -- 0.97470 1.00368 1.00717 1.02724 1.06612 Alpha virt. eigenvalues -- 1.08579 1.08637 1.10663 1.12709 1.18702 Alpha virt. eigenvalues -- 1.20796 1.30189 1.31989 1.32446 1.33317 Alpha virt. eigenvalues -- 1.37294 1.38083 1.39956 1.42613 1.44081 Alpha virt. eigenvalues -- 1.47231 1.52610 1.57275 1.63113 1.67557 Alpha virt. eigenvalues -- 1.78621 1.88043 1.92906 2.21313 2.29894 Alpha virt. eigenvalues -- 2.77301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237756 0.406075 0.426773 -0.038899 0.464811 -0.053673 2 H 0.406075 0.451180 -0.038915 -0.001632 -0.038986 0.001904 3 C 0.426773 -0.038915 5.237705 0.406085 -0.101927 0.000358 4 H -0.038899 -0.001632 0.406085 0.451130 0.002419 0.000042 5 C 0.464811 -0.038986 -0.101927 0.002419 5.307982 0.400312 6 H -0.053673 0.001904 0.000358 0.000042 0.400312 0.464915 7 H -0.046088 -0.002544 0.003347 -0.000044 0.391028 -0.024169 8 C -0.101951 0.002420 0.464810 -0.038990 -0.029696 -0.000048 9 H 0.003348 -0.000044 -0.046110 -0.002546 0.000195 -0.000035 10 H 0.000362 0.000042 -0.053629 0.001902 -0.000050 0.004268 11 C -0.028705 0.000679 -0.023478 -0.000029 0.057208 -0.018154 12 H 0.000491 -0.000006 0.000116 0.000001 -0.010777 -0.001609 13 H -0.003433 0.000067 0.000716 0.000006 -0.010058 0.000590 14 C -0.023511 -0.000030 -0.028678 0.000679 -0.016171 -0.004680 15 H 0.000717 0.000006 -0.003435 0.000067 0.000841 0.000012 16 H 0.000116 0.000001 0.000491 -0.000006 0.001090 0.000160 7 8 9 10 11 12 1 C -0.046088 -0.101951 0.003348 0.000362 -0.028705 0.000491 2 H -0.002544 0.002420 -0.000044 0.000042 0.000679 -0.000006 3 C 0.003347 0.464810 -0.046110 -0.053629 -0.023478 0.000116 4 H -0.000044 -0.038990 -0.002546 0.001902 -0.000029 0.000001 5 C 0.391028 -0.029696 0.000195 -0.000050 0.057208 -0.010777 6 H -0.024169 -0.000048 -0.000035 0.004268 -0.018154 -0.001609 7 H 0.470294 0.000195 -0.000001 -0.000035 -0.005139 -0.000035 8 C 0.000195 5.307999 0.391038 0.400326 -0.016144 0.001089 9 H -0.000001 0.391038 0.470332 -0.024175 0.000407 -0.000009 10 H -0.000035 0.400326 -0.024175 0.464841 -0.004676 0.000160 11 C -0.005139 -0.016144 0.000407 -0.004676 5.343555 0.392405 12 H -0.000035 0.001089 -0.000009 0.000160 0.392405 0.478577 13 H -0.000222 0.000840 -0.000011 0.000012 0.396621 -0.024569 14 C 0.000408 0.057182 -0.005129 -0.018161 0.439433 -0.049505 15 H -0.000011 -0.010059 -0.000222 0.000591 -0.046121 0.002163 16 H -0.000009 -0.010774 -0.000034 -0.001613 -0.049510 -0.002415 13 14 15 16 1 C -0.003433 -0.023511 0.000717 0.000116 2 H 0.000067 -0.000030 0.000006 0.000001 3 C 0.000716 -0.028678 -0.003435 0.000491 4 H 0.000006 0.000679 0.000067 -0.000006 5 C -0.010058 -0.016171 0.000841 0.001090 6 H 0.000590 -0.004680 0.000012 0.000160 7 H -0.000222 0.000408 -0.000011 -0.000009 8 C 0.000840 0.057182 -0.010059 -0.010774 9 H -0.000011 -0.005129 -0.000222 -0.000034 10 H 0.000012 -0.018161 0.000591 -0.001613 11 C 0.396621 0.439433 -0.046121 -0.049510 12 H -0.024569 -0.049505 0.002163 -0.002415 13 H 0.461741 -0.046154 -0.002517 0.002165 14 C -0.046154 5.343574 0.396618 0.392401 15 H -0.002517 0.396618 0.461715 -0.024585 16 H 0.002165 0.392401 -0.024585 0.478634 Mulliken charges: 1 1 C -0.244190 2 H 0.219783 3 C -0.244230 4 H 0.219817 5 C -0.418222 6 H 0.229809 7 H 0.213026 8 C -0.418239 9 H 0.212995 10 H 0.229837 11 C -0.438350 12 H 0.213925 13 H 0.224206 14 C -0.438275 15 H 0.224220 16 H 0.213888 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024406 3 C -0.024413 5 C 0.024613 8 C 0.024593 11 C -0.000219 14 C -0.000167 Electronic spatial extent (au): = 597.2316 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5720 Y= -0.0004 Z= -0.0646 Tot= 0.5756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4378 YY= -35.8792 ZZ= -37.4486 XY= 0.0053 XZ= -3.1310 YZ= 0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8493 YY= 2.7093 ZZ= 1.1399 XY= 0.0053 XZ= -3.1310 YZ= 0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5926 YYY= -0.0032 ZZZ= -0.4230 XYY= 1.5820 XXY= 0.0021 XXZ= 2.4930 XZZ= 1.1429 YZZ= -0.0007 YYZ= 1.1548 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1612 YYYY= -301.8471 ZZZZ= -99.5609 XXXY= 0.0328 XXXZ= -20.6165 YYYX= 0.0223 YYYZ= 0.0086 ZZZX= -4.3653 ZZZY= 0.0030 XXYY= -119.1824 XXZZ= -80.2014 YYZZ= -69.6668 XXYZ= 0.0051 YYXZ= -5.4928 ZZXY= 0.0008 N-N= 2.275546842561D+02 E-N=-9.934096251888D+02 KE= 2.311839414835D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RHF|3-21G|C6H10|LH2313|30-Nov-2015| 0||# opt=(calcfc,ts,noeigen) hf/3-21g geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,0.2062144905,1.3076670185,-0.693 9469816|H,0.9744895545,1.861536126,-1.2013604211|C,0.2054711424,1.3046 704834,0.7005161838|H,0.973155204,1.856395702,1.2111466628|C,-0.558528 0399,0.4259047498,-1.4114750476|H,-1.5098766362,0.0997431942,-1.043864 7733|H,-0.4433248332,0.3597341736,-2.4775060744|C,-0.5600431423,0.4199 894582,1.4133415252|H,-0.4460104972,0.3493185269,2.4792320738|H,-1.510 7730548,0.0946093476,1.0434263416|C,0.209345891,-1.5164272578,-0.69100 71325|H,-0.5604363422,-2.0406658405,-1.2254034303|H,1.1286584685,-1.38 90463733,-1.2250895969|C,0.2085471702,-1.5194137398,0.6848923017|H,1.1 270043598,-1.394096304,1.2209375704|H,-0.5618843751,-2.0458691162,1.21 61608008||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6032085|RMSD=4.19 6e-009|RMSF=2.628e-005|Dipole=-0.0203722,-0.2255422,-0.0004917|Quadrup ole=0.7410973,-2.7554178,2.0143204,2.4087558,0.004798,-0.008387|PG=C01 [X(C6H10)]||@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 1 minutes 49.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 11:56:41 2015.