Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1984. 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 21-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene+but a transition (1).chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 scrf=check geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,70=2,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,70=5,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.25327 0.71332 -0.78688 H 1.14224 1.25064 -1.7055 H 1.36488 1.246 0.13437 C 1.25254 -0.64187 -0.7902 H 1.36357 -1.17919 0.12842 H 1.14093 -1.17455 -1.71145 C -0.51997 1.49344 -0.45156 H -0.51997 0.95844 -1.3782 H -0.51997 2.56344 -0.45155 C -0.51997 0.80344 0.74356 H -0.51997 1.33844 1.67021 C -0.51997 -0.73656 0.74356 H -0.51997 -1.27156 1.6702 C -0.51997 -1.41416 -0.43008 H -0.51997 -0.87916 -1.35673 H -0.51997 -2.48416 -0.43008 Add virtual bond connecting atoms H8 and H2 Dist= 3.25D+00. Add virtual bond connecting atoms H15 and C4 Dist= 3.54D+00. Add virtual bond connecting atoms H15 and H6 Dist= 3.26D+00. 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) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.7191 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(4,15) 1.8759 calculate D2E/DX2 analytically ! ! R8 R(6,15) 1.7239 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.07 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.38 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.07 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.54 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.3552 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 81.4619 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 120.0 calculate D2E/DX2 analytically ! ! A6 A(1,4,6) 120.0 calculate D2E/DX2 analytically ! ! A7 A(1,4,15) 97.3392 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 120.0 calculate D2E/DX2 analytically ! ! A9 A(5,4,15) 107.0857 calculate D2E/DX2 analytically ! ! A10 A(8,7,9) 120.0 calculate D2E/DX2 analytically ! ! A11 A(8,7,10) 120.0 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 120.0 calculate D2E/DX2 analytically ! ! A13 A(2,8,7) 94.5823 calculate D2E/DX2 analytically ! ! A14 A(7,10,11) 120.0 calculate D2E/DX2 analytically ! ! A15 A(7,10,12) 120.0 calculate D2E/DX2 analytically ! ! A16 A(11,10,12) 120.0 calculate D2E/DX2 analytically ! ! A17 A(10,12,13) 120.0 calculate D2E/DX2 analytically ! ! A18 A(10,12,14) 120.0 calculate D2E/DX2 analytically ! ! A19 A(13,12,14) 120.0 calculate D2E/DX2 analytically ! ! A20 A(12,14,15) 120.0 calculate D2E/DX2 analytically ! ! A21 A(12,14,16) 120.0 calculate D2E/DX2 analytically ! ! A22 A(15,14,16) 120.0 calculate D2E/DX2 analytically ! ! A23 A(4,15,14) 78.5629 calculate D2E/DX2 analytically ! ! A24 A(6,15,14) 95.309 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) -96.4218 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 83.5782 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,15) -65.3914 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,15) 114.6086 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,7) 60.8234 calculate D2E/DX2 analytically ! ! D10 D(1,4,15,14) -122.562 calculate D2E/DX2 analytically ! ! D11 D(5,4,15,14) 1.9789 calculate D2E/DX2 analytically ! ! D12 D(9,7,8,2) 75.9265 calculate D2E/DX2 analytically ! ! D13 D(10,7,8,2) -104.0735 calculate D2E/DX2 analytically ! ! D14 D(8,7,10,11) 180.0 calculate D2E/DX2 analytically ! ! D15 D(8,7,10,12) 0.0 calculate D2E/DX2 analytically ! ! D16 D(9,7,10,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(9,7,10,12) 180.0 calculate D2E/DX2 analytically ! ! D18 D(7,10,12,13) 180.0 calculate D2E/DX2 analytically ! ! D19 D(7,10,12,14) 0.0 calculate D2E/DX2 analytically ! ! D20 D(11,10,12,13) 0.0 calculate D2E/DX2 analytically ! ! D21 D(11,10,12,14) 180.0 calculate D2E/DX2 analytically ! ! D22 D(10,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D23 D(10,12,14,16) 180.0 calculate D2E/DX2 analytically ! ! D24 D(13,12,14,15) 180.0 calculate D2E/DX2 analytically ! ! D25 D(13,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D26 D(12,14,15,4) 74.5841 calculate D2E/DX2 analytically ! ! D27 D(12,14,15,6) 104.6176 calculate D2E/DX2 analytically ! ! D28 D(16,14,15,4) -105.4159 calculate D2E/DX2 analytically ! ! D29 D(16,14,15,6) -75.3824 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 80 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253271 0.713323 -0.786876 2 1 0 1.142238 1.250640 -1.705496 3 1 0 1.364880 1.246002 0.134371 4 6 0 1.252540 -0.641873 -0.790204 5 1 0 1.363572 -1.179190 0.128415 6 1 0 1.140931 -1.174552 -1.711451 7 6 0 -0.519972 1.493437 -0.451555 8 1 0 -0.519972 0.958438 -1.378203 9 1 0 -0.519972 2.563437 -0.451554 10 6 0 -0.519972 0.803436 0.743559 11 1 0 -0.519972 1.338435 1.670207 12 6 0 -0.519972 -0.736564 0.743557 13 1 0 -0.519972 -1.271565 1.670204 14 6 0 -0.519972 -1.414163 -0.430081 15 1 0 -0.519972 -0.879162 -1.356728 16 1 0 -0.519972 -2.484163 -0.430082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 H 2.105120 2.425200 3.052261 1.070000 1.853294 7 C 1.966064 2.096249 1.989272 2.795717 3.320699 8 H 1.885243 1.719141 2.433771 2.459378 3.222902 9 H 2.584522 2.461453 2.373102 3.678382 4.229819 10 C 2.344087 2.993460 2.029690 2.753751 2.803025 11 H 3.093931 3.763777 2.433106 3.621745 3.501899 12 C 2.754776 3.565078 2.802560 2.345888 2.030285 13 H 3.622349 4.529880 3.499942 3.097082 2.435854 14 C 2.792470 3.389808 3.308739 1.966703 1.978603 15 H 2.450536 2.724085 3.208171 1.875914 2.417314 16 H 3.673637 4.282333 4.217275 2.581767 2.358519 6 7 8 9 10 6 H 0.000000 7 C 3.385868 0.000000 8 H 2.723839 1.070000 0.000000 9 H 4.280012 1.070000 1.853294 0.000000 10 C 3.563441 1.380000 2.127416 2.127416 0.000000 11 H 4.528721 2.127416 3.072003 2.450000 1.070000 12 C 2.996247 2.530059 2.715677 3.509744 1.540000 13 H 3.768767 3.485269 3.776996 4.382819 2.272510 14 C 2.111379 2.907679 2.555029 3.977658 2.509019 15 H 1.723857 2.539402 1.837726 3.559611 2.691159 16 H 2.472971 3.977658 3.570775 5.047646 3.490808 11 12 13 14 15 11 H 0.000000 12 C 2.272510 0.000000 13 H 2.610000 1.070000 0.000000 14 C 3.462370 1.355200 2.105120 0.000000 15 H 3.752342 2.105120 3.052261 1.070000 0.000000 16 H 4.361590 2.105120 2.425200 1.070000 1.853294 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 0.692357 1.238141 -0.355646 2 1 0 1.240777 1.770972 0.392837 3 1 0 1.213788 0.689178 -1.111720 4 6 0 -0.662655 1.258573 -0.346030 5 1 0 -1.211075 0.725742 -1.094512 6 1 0 -1.184086 1.807537 0.410044 7 6 0 1.455927 -0.304428 0.594539 8 1 0 0.933009 0.330347 1.279022 9 1 0 2.525812 -0.319207 0.589270 10 6 0 0.750494 -1.104050 -0.281457 11 1 0 1.273412 -1.738825 -0.965940 12 6 0 -0.789341 -1.082780 -0.273874 13 1 0 -1.336307 -1.702776 -0.953088 14 6 0 -1.451639 -0.278810 0.593052 15 1 0 -0.904672 0.341186 1.272266 16 1 0 -2.521524 -0.264032 0.598321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8671267 4.1578163 2.7760311 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6649103865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.240098022853 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 1.0111 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.65D-02 Max=9.77D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.17D-03 Max=3.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.67D-04 Max=5.98D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.40D-04 Max=1.10D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.46D-05 Max=1.39D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.54D-06 Max=2.44D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.17D-07 Max=7.11D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.19D-07 Max=1.18D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.03D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.43893 -1.16793 -1.13489 -0.88233 -0.81335 Alpha occ. eigenvalues -- -0.70099 -0.63848 -0.60579 -0.54008 -0.51908 Alpha occ. eigenvalues -- -0.50767 -0.47691 -0.45288 -0.42988 -0.42507 Alpha occ. eigenvalues -- -0.33076 -0.30703 Alpha virt. eigenvalues -- 0.02074 0.04188 0.09538 0.14295 0.15141 Alpha virt. eigenvalues -- 0.16034 0.16119 0.16705 0.17214 0.18216 Alpha virt. eigenvalues -- 0.18791 0.19593 0.20133 0.20691 0.21084 Alpha virt. eigenvalues -- 0.21342 0.21772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256121 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.887888 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.872925 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257768 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872427 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888625 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.172478 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.874047 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.882456 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.183714 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869797 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.181786 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.870735 0.000000 0.000000 0.000000 14 C 0.000000 4.171906 0.000000 0.000000 15 H 0.000000 0.000000 0.873909 0.000000 16 H 0.000000 0.000000 0.000000 0.883417 Mulliken charges: 1 1 C -0.256121 2 H 0.112112 3 H 0.127075 4 C -0.257768 5 H 0.127573 6 H 0.111375 7 C -0.172478 8 H 0.125953 9 H 0.117544 10 C -0.183714 11 H 0.130203 12 C -0.181786 13 H 0.129265 14 C -0.171906 15 H 0.126091 16 H 0.116583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016934 4 C -0.018820 7 C 0.071019 10 C -0.053511 12 C -0.052521 14 C 0.070768 APT charges: 1 1 C -0.256121 2 H 0.112112 3 H 0.127075 4 C -0.257768 5 H 0.127573 6 H 0.111375 7 C -0.172478 8 H 0.125953 9 H 0.117544 10 C -0.183714 11 H 0.130203 12 C -0.181786 13 H 0.129265 14 C -0.171906 15 H 0.126091 16 H 0.116583 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016934 4 C -0.018820 7 C 0.071019 10 C -0.053511 12 C -0.052521 14 C 0.070768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0206 Y= 0.0618 Z= 0.4852 Tot= 0.4896 N-N= 1.466649103865D+02 E-N=-2.485471550348D+02 KE=-2.155835041621D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 61.960 -0.172 43.610 0.338 11.791 27.367 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.056030383 -0.013673373 -0.014535432 2 1 0.026018424 0.015683636 -0.025889843 3 1 0.044203057 0.016147077 0.014902347 4 6 0.056934738 0.014250879 -0.015503550 5 1 0.044720324 -0.016361863 0.014689440 6 1 0.025151155 -0.015552655 -0.025783837 7 6 -0.037807976 -0.017651128 0.052122347 8 1 -0.041884730 -0.000137427 -0.028322178 9 1 -0.000621049 0.019808221 -0.003267530 10 6 -0.045952730 -0.083551546 -0.011736381 11 1 0.000278754 0.001955963 0.017995124 12 6 -0.046074548 0.099715016 0.012665891 13 1 0.000304231 -0.001437576 0.019689169 14 6 -0.038634811 0.002199246 0.027192320 15 1 -0.041945643 -0.000365756 -0.029759786 16 1 -0.000719577 -0.021028714 -0.004458101 ------------------------------------------------------------------- Cartesian Forces: Max 0.099715016 RMS 0.032343158 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.145580234 RMS 0.045529611 Search for a saddle point. Step number 1 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09215 -0.03738 -0.01711 0.00155 0.00911 Eigenvalues --- 0.01321 0.01531 0.01990 0.02577 0.02668 Eigenvalues --- 0.02813 0.03415 0.04194 0.05786 0.07013 Eigenvalues --- 0.08432 0.09325 0.09558 0.10435 0.10622 Eigenvalues --- 0.11395 0.12499 0.12818 0.15025 0.17411 Eigenvalues --- 0.19858 0.22747 0.24582 0.35296 0.36323 Eigenvalues --- 0.38428 0.39452 0.40380 0.40685 0.41080 Eigenvalues --- 0.41425 0.41939 0.42736 0.56800 0.68544 Eigenvalues --- 0.72348 1.07625 Eigenvectors required to have negative eigenvalues: D22 D3 D7 R13 D15 1 -0.28786 -0.27631 0.27163 -0.26942 0.26429 R7 D1 A23 D13 D26 1 -0.24013 -0.21409 -0.20484 -0.20053 0.17653 RFO step: Lambda0=2.738774667D-02 Lambda=-1.66599501D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.12407562 RMS(Int)= 0.01007005 Iteration 2 RMS(Cart)= 0.01438601 RMS(Int)= 0.00413633 Iteration 3 RMS(Cart)= 0.00013695 RMS(Int)= 0.00413540 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00413540 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00413540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00142 0.00000 0.03759 0.03718 2.05919 R2 2.02201 0.02548 0.00000 0.01308 0.01308 2.03508 R3 2.56096 0.00787 0.00000 0.01968 0.02000 2.58095 R4 3.24871 0.10291 0.00000 0.02134 0.02414 3.27284 R5 2.02201 0.02547 0.00000 0.01928 0.01928 2.04129 R6 2.02201 -0.01977 0.00000 0.00884 0.01402 2.03603 R7 3.54496 0.14558 0.00000 0.09058 0.08002 3.62499 R8 3.25762 0.02408 0.00000 0.07527 0.08102 3.33864 R9 2.02201 0.05061 0.00000 0.01226 0.01358 2.03558 R10 2.02201 0.01981 0.00000 0.01338 0.01338 2.03538 R11 2.60782 0.01958 0.00000 -0.00924 -0.00823 2.59959 R12 2.02201 0.01656 0.00000 0.01884 0.01884 2.04085 R13 2.91018 -0.06924 0.00000 -0.13208 -0.13247 2.77770 R14 2.02201 0.01777 0.00000 0.02018 0.02018 2.04219 R15 2.56096 0.03455 0.00000 0.03519 0.03383 2.59478 R16 2.02201 0.03462 0.00000 -0.00165 -0.00228 2.01973 R17 2.02201 0.02103 0.00000 0.01457 0.01457 2.03658 A1 2.09440 -0.01466 0.00000 0.02380 0.02348 2.11788 A2 2.09440 0.02123 0.00000 -0.03769 -0.03707 2.05732 A3 2.09440 -0.00657 0.00000 0.01390 0.01354 2.10793 A4 1.42178 0.07910 0.00000 0.06839 0.07196 1.49374 A5 2.09440 -0.01768 0.00000 0.01493 0.01202 2.10642 A6 2.09440 0.02389 0.00000 -0.07923 -0.07773 2.01667 A7 1.69889 0.01723 0.00000 0.09154 0.08366 1.78255 A8 2.09440 -0.00622 0.00000 0.06430 0.06011 2.15451 A9 1.86900 0.05075 0.00000 -0.01137 -0.00774 1.86126 A10 2.09440 -0.01675 0.00000 -0.00606 -0.00581 2.08858 A11 2.09440 0.02689 0.00000 0.00240 0.00182 2.09621 A12 2.09440 -0.01014 0.00000 0.00366 0.00393 2.09832 A13 1.65077 0.14445 0.00000 -0.01940 -0.00736 1.64342 A14 2.09440 -0.01000 0.00000 -0.01171 -0.01069 2.08371 A15 2.09440 0.03476 0.00000 0.02422 0.02171 2.11610 A16 2.09440 -0.02476 0.00000 -0.01251 -0.01154 2.08285 A17 2.09440 -0.01670 0.00000 -0.02808 -0.02608 2.06832 A18 2.09440 0.01600 0.00000 0.06820 0.06309 2.15748 A19 2.09440 0.00069 0.00000 -0.04013 -0.03795 2.05645 A20 2.09440 -0.00997 0.00000 -0.02717 -0.03492 2.05947 A21 2.09440 0.00949 0.00000 -0.04409 -0.04483 2.04957 A22 2.09440 0.00048 0.00000 0.07126 0.06780 2.16220 A23 1.37118 0.13980 0.00000 -0.04780 -0.04090 1.33028 A24 1.66346 0.11104 0.00000 0.08307 0.07501 1.73846 D1 -1.68288 -0.02491 0.00000 -0.07186 -0.07491 -1.75778 D2 1.45871 -0.02810 0.00000 -0.08111 -0.08576 1.37295 D3 -3.14159 -0.00943 0.00000 -0.08909 -0.08664 3.05496 D4 0.00000 0.01032 0.00000 0.02844 0.02298 0.02298 D5 -1.14130 0.05747 0.00000 -0.03342 -0.02884 -1.17014 D6 0.00000 -0.01262 0.00000 -0.09834 -0.09742 -0.09742 D7 3.14159 0.00713 0.00000 0.01919 0.01219 -3.12941 D8 2.00030 0.05428 0.00000 -0.04266 -0.03963 1.96066 D9 1.06157 -0.00829 0.00000 0.07410 0.07563 1.13720 D10 -2.13911 0.03008 0.00000 0.13652 0.13941 -1.99971 D11 0.03454 0.03711 0.00000 0.19117 0.19150 0.22604 D12 1.32517 -0.01712 0.00000 0.00002 0.00137 1.32654 D13 -1.81642 -0.03360 0.00000 -0.01061 -0.01093 -1.82735 D14 3.14159 0.00894 0.00000 0.01148 0.01303 -3.12856 D15 0.00000 0.00583 0.00000 0.04480 0.04808 0.04808 D16 0.00000 -0.00755 0.00000 0.00085 0.00066 0.00066 D17 3.14159 -0.01066 0.00000 0.03417 0.03571 -3.10589 D18 3.14159 0.01332 0.00000 -0.05908 -0.06171 3.07988 D19 0.00000 -0.00522 0.00000 -0.01484 -0.01422 -0.01422 D20 0.00000 0.01021 0.00000 -0.02576 -0.02668 -0.02668 D21 3.14159 -0.00833 0.00000 0.01849 0.02081 -3.12079 D22 0.00000 0.01114 0.00000 -0.16187 -0.16259 -0.16259 D23 3.14159 0.04999 0.00000 0.00505 -0.00362 3.13797 D24 3.14159 -0.00739 0.00000 -0.11763 -0.11540 3.02619 D25 0.00000 0.03145 0.00000 0.04930 0.04357 0.04357 D26 1.30174 0.08810 0.00000 0.16716 0.16891 1.47065 D27 1.82592 0.06977 0.00000 0.07974 0.07107 1.89699 D28 -1.83985 0.04926 0.00000 0.00023 -0.00115 -1.84100 D29 -1.31567 0.03092 0.00000 -0.08719 -0.09899 -1.41467 Item Value Threshold Converged? Maximum Force 0.145580 0.000450 NO RMS Force 0.045530 0.000300 NO Maximum Displacement 0.351967 0.001800 NO RMS Displacement 0.130235 0.001200 NO Predicted change in Energy=-5.765679D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.331632 0.675176 -0.741500 2 1 0 1.182113 1.291028 -1.627934 3 1 0 1.514220 1.117153 0.223422 4 6 0 1.267595 -0.681210 -0.888055 5 1 0 1.487322 -1.336416 -0.057838 6 1 0 1.092799 -1.032386 -1.891527 7 6 0 -0.554051 1.510324 -0.458228 8 1 0 -0.505763 0.980675 -1.394961 9 1 0 -0.559640 2.587381 -0.454464 10 6 0 -0.622885 0.813319 0.725765 11 1 0 -0.683106 1.356058 1.657509 12 6 0 -0.572100 -0.655503 0.749849 13 1 0 -0.571273 -1.155900 1.707695 14 6 0 -0.471156 -1.431229 -0.378629 15 1 0 -0.579734 -0.952432 -1.327988 16 1 0 -0.438265 -2.500120 -0.245035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089677 0.000000 3 H 1.076920 1.888928 0.000000 4 C 1.365782 2.108187 2.128453 0.000000 5 H 2.130290 3.076007 2.469783 1.080202 0.000000 6 H 2.072527 2.340023 3.044851 1.077420 1.900131 7 C 2.081710 2.104892 2.212911 2.882008 3.525825 8 H 1.973920 1.731913 2.591934 2.482663 3.336045 9 H 2.704778 2.468050 2.630969 3.769679 4.443372 10 C 2.447873 3.004351 2.216276 2.900336 3.112614 11 H 3.205933 3.778545 2.634753 3.799420 3.860386 12 C 2.760258 3.538376 2.787861 2.463305 2.314566 13 H 3.601728 4.493133 3.423320 3.216316 2.717997 14 C 2.796186 3.421220 3.286097 1.960943 1.986839 15 H 2.578060 2.868307 3.327867 1.918262 2.456307 16 H 3.668994 4.348660 4.137186 2.575241 2.257683 6 7 8 9 10 6 H 0.000000 7 C 3.351393 0.000000 8 H 2.618090 1.077185 0.000000 9 H 4.230652 1.077078 1.862509 0.000000 10 C 3.633237 1.375643 2.130540 2.131722 0.000000 11 H 4.631863 2.125275 3.080573 2.447822 1.079972 12 C 3.144964 2.480037 2.698461 3.459310 1.469898 13 H 3.967215 3.435152 3.767721 4.322872 2.201062 14 C 2.212214 2.943797 2.617520 4.020300 2.506133 15 H 1.766731 2.611955 1.935681 3.646056 2.708807 16 H 2.685021 4.017775 3.666445 5.093256 3.457660 11 12 13 14 15 11 H 0.000000 12 C 2.209648 0.000000 13 H 2.514947 1.080679 0.000000 14 C 3.458287 1.373100 2.106793 0.000000 15 H 3.775314 2.098960 3.042506 1.068793 0.000000 16 H 4.306939 2.100075 2.374399 1.077709 1.894239 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 0.367077 1.387714 -0.415921 2 1 0 0.898598 1.966373 0.339085 3 1 0 0.876461 0.987157 -1.276060 4 6 0 -0.969134 1.172878 -0.232221 5 1 0 -1.556681 0.674805 -0.989551 6 1 0 -1.394904 1.621541 0.649966 7 6 0 1.520488 -0.029983 0.580720 8 1 0 0.891042 0.506498 1.270875 9 1 0 2.578326 0.171295 0.556976 10 6 0 0.976922 -0.977535 -0.255386 11 1 0 1.620584 -1.517117 -0.934274 12 6 0 -0.469448 -1.238863 -0.273299 13 1 0 -0.856012 -1.951327 -0.988022 14 6 0 -1.369655 -0.587454 0.533359 15 1 0 -0.986021 0.035579 1.312444 16 1 0 -2.408898 -0.855346 0.435053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6206547 4.1527978 2.6609965 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3898030645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene+buta transition (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994255 -0.011106 -0.007317 -0.106210 Ang= -12.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.185048771903 A.U. after 15 cycles NFock= 14 Conv=0.17D-08 -V/T= 1.0086 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035080818 -0.015405220 -0.011533771 2 1 0.026326590 0.011170051 -0.009831496 3 1 0.025239820 0.009698992 0.008590581 4 6 0.041160461 0.022708849 -0.005069407 5 1 0.031360829 -0.012951551 0.003221181 6 1 0.018093875 -0.015181445 -0.020362470 7 6 -0.026384921 -0.013375465 0.039996361 8 1 -0.033581481 0.000975431 -0.022096850 9 1 0.000514280 0.013414476 -0.003159754 10 6 -0.022718445 -0.047219565 -0.016724524 11 1 -0.000553599 0.002007326 0.013016517 12 6 -0.027143470 0.047135164 0.002288998 13 1 -0.000120786 -0.000869439 0.014613538 14 6 -0.033184429 0.018239558 0.041871467 15 1 -0.035449034 -0.005212175 -0.027535613 16 1 0.001359493 -0.015134986 -0.007284757 ------------------------------------------------------------------- Cartesian Forces: Max 0.047219565 RMS 0.022296532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099577154 RMS 0.028701767 Search for a saddle point. Step number 2 out of a maximum of 80 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 --- -0.08799 -0.02810 -0.00950 0.00279 0.00921 Eigenvalues --- 0.01317 0.01533 0.01987 0.02575 0.02683 Eigenvalues --- 0.02836 0.03422 0.04220 0.05761 0.07021 Eigenvalues --- 0.08422 0.09305 0.09547 0.10413 0.10649 Eigenvalues --- 0.11389 0.12440 0.12800 0.15125 0.17470 Eigenvalues --- 0.19826 0.23219 0.25043 0.35331 0.36287 Eigenvalues --- 0.38398 0.39522 0.40361 0.40699 0.41079 Eigenvalues --- 0.41457 0.41952 0.42823 0.56882 0.68480 Eigenvalues --- 0.72302 1.07391 Eigenvectors required to have negative eigenvalues: D3 D7 D15 D22 R13 1 0.27840 -0.27582 -0.27273 0.25794 0.25252 R7 D13 D1 D9 A23 1 0.25182 0.21787 0.20842 0.18941 0.18827 RFO step: Lambda0=1.898365135D-02 Lambda=-8.44690933D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.11324745 RMS(Int)= 0.00808503 Iteration 2 RMS(Cart)= 0.01118010 RMS(Int)= 0.00270974 Iteration 3 RMS(Cart)= 0.00010960 RMS(Int)= 0.00270898 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00270898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 0.00121 0.00000 -0.00028 0.00039 2.05958 R2 2.03508 0.01596 0.00000 0.01717 0.01717 2.05226 R3 2.58095 0.00168 0.00000 0.01226 0.01255 2.59350 R4 3.27284 0.06980 0.00000 0.11661 0.11634 3.38918 R5 2.04129 0.01671 0.00000 0.01652 0.01652 2.05780 R6 2.03603 -0.00925 0.00000 0.01278 0.01683 2.05286 R7 3.62499 0.09958 0.00000 0.08570 0.08052 3.70551 R8 3.33864 0.01991 0.00000 0.09232 0.09544 3.43408 R9 2.03558 0.03451 0.00000 0.02316 0.02269 2.05828 R10 2.03538 0.01340 0.00000 0.01563 0.01563 2.05101 R11 2.59959 0.00767 0.00000 0.00428 0.00358 2.60317 R12 2.04085 0.01227 0.00000 0.01494 0.01494 2.05579 R13 2.77770 -0.03815 0.00000 -0.11196 -0.11223 2.66548 R14 2.04219 0.01336 0.00000 0.01556 0.01556 2.05775 R15 2.59478 0.01431 0.00000 0.00560 0.00600 2.60078 R16 2.01973 0.02608 0.00000 0.01165 0.01234 2.03207 R17 2.03658 0.01415 0.00000 0.00835 0.00835 2.04493 A1 2.11788 -0.01145 0.00000 -0.00795 -0.00880 2.10907 A2 2.05732 0.01459 0.00000 0.00048 0.00031 2.05763 A3 2.10793 -0.00317 0.00000 0.00806 0.00743 2.11537 A4 1.49374 0.04809 0.00000 0.00368 0.00288 1.49662 A5 2.10642 -0.01353 0.00000 -0.02454 -0.02330 2.08311 A6 2.01667 0.01827 0.00000 0.05039 0.05108 2.06775 A7 1.78255 0.01089 0.00000 -0.08062 -0.08346 1.69910 A8 2.15451 -0.00607 0.00000 -0.03163 -0.03423 2.12028 A9 1.86126 0.03165 0.00000 0.12191 0.12394 1.98520 A10 2.08858 -0.01221 0.00000 -0.02978 -0.02924 2.05934 A11 2.09621 0.01786 0.00000 0.04652 0.04364 2.13985 A12 2.09832 -0.00575 0.00000 -0.01738 -0.01654 2.08178 A13 1.64342 0.08804 0.00000 0.03784 0.04330 1.68672 A14 2.08371 -0.00722 0.00000 -0.01539 -0.01412 2.06958 A15 2.11610 0.02446 0.00000 0.01478 0.01230 2.12840 A16 2.08285 -0.01718 0.00000 0.00046 0.00160 2.08445 A17 2.06832 -0.01010 0.00000 0.01184 0.01236 2.08068 A18 2.15748 0.00905 0.00000 -0.00915 -0.01086 2.14663 A19 2.05645 0.00140 0.00000 -0.00393 -0.00330 2.05315 A20 2.05947 -0.00580 0.00000 -0.03260 -0.03232 2.02715 A21 2.04957 0.00608 0.00000 0.01834 0.01862 2.06819 A22 2.16220 -0.00359 0.00000 0.01349 0.01302 2.17522 A23 1.33028 0.08650 0.00000 0.00591 0.01173 1.34201 A24 1.73846 0.07086 0.00000 -0.10514 -0.10756 1.63090 D1 -1.75778 -0.01346 0.00000 0.02410 0.02038 -1.73740 D2 1.37295 -0.01670 0.00000 0.08678 0.08128 1.45423 D3 3.05496 -0.00612 0.00000 -0.01112 -0.01011 3.04485 D4 0.02298 0.00721 0.00000 0.04708 0.04391 0.06688 D5 -1.17014 0.03570 0.00000 0.06909 0.07106 -1.09908 D6 -0.09742 -0.00940 0.00000 0.05108 0.05091 -0.04651 D7 -3.12941 0.00393 0.00000 0.10929 0.10493 -3.02448 D8 1.96066 0.03242 0.00000 0.13129 0.13208 2.09274 D9 1.13720 -0.00452 0.00000 -0.20482 -0.20487 0.93233 D10 -1.99971 0.02278 0.00000 -0.16710 -0.16559 -2.16530 D11 0.22604 0.02887 0.00000 -0.17817 -0.18115 0.04490 D12 1.32654 -0.00884 0.00000 0.02310 0.02700 1.35354 D13 -1.82735 -0.01855 0.00000 -0.03651 -0.03265 -1.86000 D14 -3.12856 0.00666 0.00000 0.05843 0.05993 -3.06863 D15 0.04808 0.00498 0.00000 0.06354 0.06670 0.11478 D16 0.00066 -0.00315 0.00000 -0.00160 -0.00053 0.00013 D17 -3.10589 -0.00483 0.00000 0.00350 0.00624 -3.09965 D18 3.07988 0.00814 0.00000 0.02296 0.02145 3.10133 D19 -0.01422 -0.00093 0.00000 0.05450 0.05517 0.04094 D20 -0.02668 0.00627 0.00000 0.02837 0.02858 0.00190 D21 -3.12079 -0.00280 0.00000 0.05992 0.06230 -3.05849 D22 -0.16259 0.00498 0.00000 -0.01211 -0.01435 -0.17693 D23 3.13797 0.02722 0.00000 -0.00838 -0.01118 3.12679 D24 3.02619 -0.00374 0.00000 0.01884 0.01847 3.04467 D25 0.04357 0.01850 0.00000 0.02256 0.02164 0.06521 D26 1.47065 0.04967 0.00000 -0.00225 0.00171 1.47236 D27 1.89699 0.04049 0.00000 0.08897 0.08016 1.97715 D28 -1.84100 0.02681 0.00000 -0.00616 -0.00150 -1.84251 D29 -1.41467 0.01763 0.00000 0.08506 0.07695 -1.33772 Item Value Threshold Converged? Maximum Force 0.099577 0.000450 NO RMS Force 0.028702 0.000300 NO Maximum Displacement 0.309269 0.001800 NO RMS Displacement 0.118985 0.001200 NO Predicted change in Energy=-2.802429D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.342904 0.711365 -0.834906 2 1 0 1.158815 1.219811 -1.781183 3 1 0 1.593385 1.273713 0.059764 4 6 0 1.307030 -0.660556 -0.825576 5 1 0 1.576393 -1.195407 0.083914 6 1 0 1.160663 -1.181228 -1.767689 7 6 0 -0.544302 1.477181 -0.407162 8 1 0 -0.581567 1.021833 -1.395906 9 1 0 -0.503259 2.560043 -0.346250 10 6 0 -0.630774 0.739963 0.753287 11 1 0 -0.655767 1.267548 1.704339 12 6 0 -0.637300 -0.670492 0.742763 13 1 0 -0.669111 -1.208899 1.688723 14 6 0 -0.511639 -1.411926 -0.409893 15 1 0 -0.575637 -0.865770 -1.333981 16 1 0 -0.512124 -2.491259 -0.332163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.086007 1.892311 0.000000 4 C 1.372421 2.114458 2.146444 0.000000 5 H 2.129444 3.079974 2.469297 1.088942 0.000000 6 H 2.117830 2.401077 3.090885 1.086324 1.897754 7 C 2.081102 2.203357 2.197527 2.858744 3.446917 8 H 2.028472 1.793478 2.629226 2.592779 3.429695 9 H 2.657953 2.572498 2.493072 3.725474 4.314325 10 C 2.533492 3.139494 2.390135 2.865195 3.010865 11 H 3.278993 3.929867 2.786279 3.737730 3.697900 12 C 2.884403 3.628992 3.036836 2.498040 2.368556 13 H 3.755572 4.613046 3.733062 3.244613 2.760051 14 C 2.851023 3.405421 3.444468 2.011195 2.156526 15 H 2.533225 2.749175 3.350308 1.960873 2.598138 16 H 3.735061 4.320155 4.331488 2.627594 2.492841 6 7 8 9 10 6 H 0.000000 7 C 3.438761 0.000000 8 H 2.833207 1.089194 0.000000 9 H 4.334309 1.085350 1.863867 0.000000 10 C 3.640816 1.377538 2.168156 2.130242 0.000000 11 H 4.620704 2.124808 3.110852 2.428728 1.087875 12 C 3.129839 2.437925 2.727815 3.411784 1.410509 13 H 3.910962 3.409302 3.807724 4.286437 2.162076 14 C 2.166432 2.889293 2.626840 3.972487 2.449041 15 H 1.817237 2.519801 1.888627 3.566097 2.634028 16 H 2.564202 3.969279 3.671264 5.051329 3.410729 11 12 13 14 15 11 H 0.000000 12 C 2.163554 0.000000 13 H 2.476532 1.088914 0.000000 14 C 3.416186 1.376274 2.114286 0.000000 15 H 3.713335 2.086816 3.043553 1.075324 0.000000 16 H 4.277453 2.118095 2.398557 1.082129 1.910468 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 0.640797 1.389138 -0.316796 2 1 0 1.141183 1.863428 0.527307 3 1 0 1.208615 1.026874 -1.168710 4 6 0 -0.729682 1.319680 -0.294359 5 1 0 -1.258924 0.933829 -1.164312 6 1 0 -1.258875 1.793466 0.527579 7 6 0 1.455813 -0.317208 0.552181 8 1 0 0.988778 0.272043 1.340221 9 1 0 2.538118 -0.296074 0.473739 10 6 0 0.735794 -1.142353 -0.283474 11 1 0 1.276005 -1.753666 -1.003154 12 6 0 -0.674145 -1.177561 -0.264244 13 1 0 -1.199455 -1.818759 -0.970395 14 6 0 -1.433067 -0.365858 0.547732 15 1 0 -0.897498 0.187800 1.298031 16 1 0 -2.511007 -0.443974 0.493459 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3890854 4.3009860 2.6341410 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9394978147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene+buta transition (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996138 -0.009669 0.005038 0.087121 Ang= -10.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.158591493792 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 1.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020109734 -0.015207906 -0.005014614 2 1 0.020053045 0.008870030 -0.009821782 3 1 0.019317052 0.006211031 0.001538004 4 6 0.034853033 0.015706140 -0.000348735 5 1 0.020475560 -0.007672824 0.000580178 6 1 0.019137831 -0.010025514 -0.012099724 7 6 -0.015388267 -0.007557812 0.025558630 8 1 -0.028938261 0.004030236 -0.009309188 9 1 0.000636179 0.008554037 -0.002857420 10 6 -0.019084797 -0.000280847 -0.011883571 11 1 -0.000221294 0.001998311 0.009345999 12 6 -0.016647307 -0.001060759 0.004566081 13 1 -0.000682637 -0.001099666 0.010351429 14 6 -0.024578804 0.014388289 0.033187472 15 1 -0.031494457 -0.007461362 -0.026071407 16 1 0.002453390 -0.009391384 -0.007721352 ------------------------------------------------------------------- Cartesian Forces: Max 0.034853033 RMS 0.015119740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073841601 RMS 0.020229089 Search for a saddle point. Step number 3 out of a maximum of 80 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 --- -0.07786 -0.02309 -0.01003 0.00298 0.00925 Eigenvalues --- 0.01346 0.01536 0.02037 0.02579 0.02636 Eigenvalues --- 0.02829 0.03410 0.04175 0.05780 0.07078 Eigenvalues --- 0.08524 0.09264 0.09709 0.10365 0.10619 Eigenvalues --- 0.11354 0.12412 0.12736 0.15091 0.17480 Eigenvalues --- 0.19845 0.24175 0.26051 0.35425 0.36286 Eigenvalues --- 0.38381 0.39548 0.40355 0.40725 0.41074 Eigenvalues --- 0.41455 0.42053 0.42844 0.57004 0.68491 Eigenvalues --- 0.72326 1.06760 Eigenvectors required to have negative eigenvalues: D3 D15 R7 D22 D7 1 0.31092 -0.27906 0.27554 0.26947 -0.26836 D1 D13 R13 A23 D24 1 0.24973 0.22593 0.21057 0.19515 0.17259 RFO step: Lambda0=1.731451422D-02 Lambda=-5.44039381D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.07565073 RMS(Int)= 0.00387817 Iteration 2 RMS(Cart)= 0.00475767 RMS(Int)= 0.00129982 Iteration 3 RMS(Cart)= 0.00001925 RMS(Int)= 0.00129975 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00129975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 0.00198 0.00000 -0.00288 -0.00238 2.05720 R2 2.05226 0.00894 0.00000 0.01204 0.01204 2.06429 R3 2.59350 -0.00041 0.00000 0.01204 0.01227 2.60577 R4 3.38918 0.05138 0.00000 0.14662 0.14632 3.53550 R5 2.05780 0.00932 0.00000 0.00907 0.00907 2.06687 R6 2.05286 -0.00740 0.00000 0.01653 0.01805 2.07090 R7 3.70551 0.07384 0.00000 0.05655 0.05536 3.76087 R8 3.43408 0.01797 0.00000 0.16804 0.16846 3.60254 R9 2.05828 0.02188 0.00000 0.00319 0.00281 2.06109 R10 2.05101 0.00840 0.00000 0.01055 0.01055 2.06157 R11 2.60317 0.00689 0.00000 0.00211 0.00157 2.60474 R12 2.05579 0.00914 0.00000 0.00893 0.00893 2.06472 R13 2.66548 0.00716 0.00000 0.02562 0.02543 2.69090 R14 2.05775 0.00956 0.00000 0.00783 0.00783 2.06558 R15 2.60078 0.01242 0.00000 0.00957 0.00992 2.61070 R16 2.03207 0.02055 0.00000 0.00434 0.00485 2.03692 R17 2.04493 0.00881 0.00000 0.00654 0.00654 2.05147 A1 2.10907 -0.00932 0.00000 -0.01399 -0.01646 2.09262 A2 2.05763 0.01322 0.00000 0.03065 0.02939 2.08702 A3 2.11537 -0.00386 0.00000 -0.02181 -0.02389 2.09148 A4 1.49662 0.03430 0.00000 -0.02017 -0.01929 1.47734 A5 2.08311 -0.00929 0.00000 -0.01620 -0.01629 2.06682 A6 2.06775 0.01318 0.00000 0.01338 0.01206 2.07981 A7 1.69910 0.00946 0.00000 -0.07224 -0.07226 1.62684 A8 2.12028 -0.00522 0.00000 -0.01329 -0.01691 2.10336 A9 1.98520 0.02170 0.00000 0.11596 0.11610 2.10130 A10 2.05934 -0.00826 0.00000 -0.01747 -0.01774 2.04160 A11 2.13985 0.00944 0.00000 0.01867 0.01605 2.15591 A12 2.08178 -0.00158 0.00000 -0.00633 -0.00637 2.07541 A13 1.68672 0.06175 0.00000 -0.00524 -0.00315 1.68357 A14 2.06958 -0.00430 0.00000 0.00431 0.00491 2.07449 A15 2.12840 0.01457 0.00000 -0.00108 -0.00294 2.12546 A16 2.08445 -0.01026 0.00000 -0.00471 -0.00421 2.08025 A17 2.08068 -0.00575 0.00000 0.00357 0.00376 2.08445 A18 2.14663 0.00424 0.00000 -0.02105 -0.02201 2.12461 A19 2.05315 0.00190 0.00000 0.01519 0.01538 2.06853 A20 2.02715 -0.00108 0.00000 -0.02483 -0.02465 2.00249 A21 2.06819 0.00457 0.00000 0.01448 0.01425 2.08243 A22 2.17522 -0.00585 0.00000 0.00508 0.00461 2.17983 A23 1.34201 0.06226 0.00000 -0.02367 -0.02420 1.31781 A24 1.63090 0.04910 0.00000 -0.09857 -0.09716 1.53374 D1 -1.73740 -0.00785 0.00000 -0.04112 -0.04293 -1.78033 D2 1.45423 -0.00866 0.00000 0.07535 0.07359 1.52782 D3 3.04485 -0.00450 0.00000 -0.07647 -0.07638 2.96847 D4 0.06688 0.00492 0.00000 0.03340 0.03237 0.09925 D5 -1.09908 0.02511 0.00000 0.00677 0.00690 -1.09219 D6 -0.04651 -0.00515 0.00000 0.04019 0.03984 -0.00667 D7 -3.02448 0.00427 0.00000 0.15006 0.14859 -2.87589 D8 2.09274 0.02446 0.00000 0.12343 0.12311 2.21586 D9 0.93233 -0.00171 0.00000 -0.10021 -0.10085 0.83147 D10 -2.16530 0.01354 0.00000 -0.11391 -0.11254 -2.27784 D11 0.04490 0.01911 0.00000 -0.12326 -0.12639 -0.08149 D12 1.35354 -0.00258 0.00000 0.02325 0.02458 1.37812 D13 -1.86000 -0.00920 0.00000 -0.06050 -0.05893 -1.91894 D14 -3.06863 0.00605 0.00000 0.08679 0.08742 -2.98121 D15 0.11478 0.00609 0.00000 0.12812 0.12935 0.24413 D16 0.00013 -0.00091 0.00000 0.00159 0.00195 0.00208 D17 -3.09965 -0.00087 0.00000 0.04292 0.04388 -3.05577 D18 3.10133 0.00557 0.00000 -0.01818 -0.01835 3.08298 D19 0.04094 -0.00035 0.00000 0.01523 0.01567 0.05662 D20 0.00190 0.00547 0.00000 0.02329 0.02350 0.02540 D21 -3.05849 -0.00045 0.00000 0.05670 0.05753 -3.00096 D22 -0.17693 0.00306 0.00000 -0.05905 -0.05973 -0.23666 D23 3.12679 0.01864 0.00000 -0.02592 -0.02683 3.09997 D24 3.04467 -0.00243 0.00000 -0.02566 -0.02552 3.01915 D25 0.06521 0.01315 0.00000 0.00747 0.00739 0.07260 D26 1.47236 0.03681 0.00000 0.05506 0.05705 1.52941 D27 1.97715 0.02803 0.00000 0.08886 0.08509 2.06224 D28 -1.84251 0.02128 0.00000 0.02037 0.02281 -1.81969 D29 -1.33772 0.01250 0.00000 0.05416 0.05085 -1.28687 Item Value Threshold Converged? Maximum Force 0.073842 0.000450 NO RMS Force 0.020229 0.000300 NO Maximum Displacement 0.229603 0.001800 NO RMS Displacement 0.077427 0.001200 NO Predicted change in Energy=-1.762090D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.329673 0.709878 -0.899919 2 1 0 1.143712 1.172441 -1.867677 3 1 0 1.673474 1.320235 -0.061737 4 6 0 1.321440 -0.664599 -0.789667 5 1 0 1.670015 -1.113977 0.144583 6 1 0 1.220895 -1.272451 -1.695950 7 6 0 -0.535886 1.476495 -0.372472 8 1 0 -0.658233 1.066410 -1.375693 9 1 0 -0.442570 2.560209 -0.288845 10 6 0 -0.671300 0.728583 0.777394 11 1 0 -0.683505 1.241763 1.741901 12 6 0 -0.694221 -0.694890 0.747787 13 1 0 -0.747769 -1.250840 1.687376 14 6 0 -0.515928 -1.400177 -0.426688 15 1 0 -0.590246 -0.807859 -1.324178 16 1 0 -0.501841 -2.485301 -0.398132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088623 0.000000 3 H 1.092376 1.887832 0.000000 4 C 1.378917 2.137383 2.143217 0.000000 5 H 2.129147 3.090937 2.442943 1.093741 0.000000 6 H 2.138954 2.452130 3.097983 1.095875 1.901153 7 C 2.084757 2.269171 2.236571 2.864960 3.441496 8 H 2.074908 1.870908 2.688450 2.694239 3.533563 9 H 2.634005 2.633420 2.463079 3.709710 4.260343 10 C 2.611058 3.238468 2.559719 2.892689 3.045855 11 H 3.363778 4.046304 2.968942 3.750047 3.693236 12 C 2.963858 3.702104 3.212793 2.535266 2.475702 13 H 3.854125 4.699829 3.941097 3.280403 2.871345 14 C 2.842978 3.383669 3.511028 2.012150 2.277413 15 H 2.483869 2.687673 3.353650 1.990168 2.712885 16 H 3.716908 4.271590 4.396279 2.606264 2.625268 6 7 8 9 10 6 H 0.000000 7 C 3.520593 0.000000 8 H 3.017276 1.090683 0.000000 9 H 4.408667 1.090935 1.859889 0.000000 10 C 3.701617 1.378369 2.179467 2.131675 0.000000 11 H 4.665493 2.132478 3.122623 2.433162 1.092601 12 C 3.158021 2.448461 2.759101 3.425435 1.423965 13 H 3.914460 3.424358 3.841882 4.303800 2.179916 14 C 2.154969 2.877253 2.646680 3.963464 2.450627 15 H 1.906381 2.475272 1.876209 3.526699 2.604578 16 H 2.474501 3.962026 3.687104 5.047042 3.426315 11 12 13 14 15 11 H 0.000000 12 C 2.176925 0.000000 13 H 2.494027 1.093058 0.000000 14 C 3.422091 1.381525 2.131976 0.000000 15 H 3.689239 2.077646 3.048033 1.077893 0.000000 16 H 4.301599 2.134412 2.435923 1.085591 1.918121 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 0.730110 1.388020 -0.254143 2 1 0 1.213157 1.838763 0.611072 3 1 0 1.326691 1.102346 -1.123491 4 6 0 -0.646562 1.361952 -0.328346 5 1 0 -1.111417 1.057799 -1.270508 6 1 0 -1.232663 1.878896 0.439896 7 6 0 1.434902 -0.417452 0.513809 8 1 0 1.048438 0.136678 1.370065 9 1 0 2.518056 -0.437455 0.385291 10 6 0 0.653730 -1.221701 -0.287973 11 1 0 1.140822 -1.859284 -1.029596 12 6 0 -0.768590 -1.168981 -0.244339 13 1 0 -1.350304 -1.783954 -0.935854 14 6 0 -1.437904 -0.263148 0.555721 15 1 0 -0.824205 0.224907 1.295334 16 1 0 -2.522695 -0.230833 0.529422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3235222 4.2475317 2.5792380 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2099489889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene+buta transition (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999485 -0.002223 -0.001003 0.032011 Ang= -3.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.143509033554 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0067 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 0.014649896 -0.011745192 0.003979966 2 1 0.013961701 0.005589585 -0.009425197 3 1 0.012346040 0.004277287 -0.001640224 4 6 0.027125481 0.009797836 -0.003162837 5 1 0.011386750 -0.005626561 -0.001035985 6 1 0.016946319 -0.005434105 -0.005252582 7 6 -0.008551107 -0.005883335 0.020694535 8 1 -0.023518705 0.003816205 -0.005952946 9 1 0.000610342 0.005245821 -0.002472552 10 6 -0.011619595 -0.017239750 -0.009530901 11 1 -0.000575390 0.000026661 0.005728057 12 6 -0.009257313 0.013975074 0.002378171 13 1 -0.001053674 0.000706729 0.006293683 14 6 -0.016078451 0.016878487 0.032950180 15 1 -0.028317399 -0.008714862 -0.026515582 16 1 0.001945104 -0.005669880 -0.007035785 ------------------------------------------------------------------- Cartesian Forces: Max 0.032950180 RMS 0.012548213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050612448 RMS 0.013467573 Search for a saddle point. Step number 4 out of a maximum of 80 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 --- -0.08361 -0.01371 0.00206 0.00846 0.01107 Eigenvalues --- 0.01346 0.01540 0.02083 0.02568 0.02599 Eigenvalues --- 0.02823 0.03364 0.04146 0.05760 0.07080 Eigenvalues --- 0.08505 0.09176 0.09854 0.10289 0.10546 Eigenvalues --- 0.11318 0.12317 0.12766 0.15018 0.17562 Eigenvalues --- 0.19780 0.24138 0.27353 0.35301 0.36248 Eigenvalues --- 0.38360 0.39555 0.40350 0.40725 0.41067 Eigenvalues --- 0.41448 0.42096 0.42834 0.56971 0.68460 Eigenvalues --- 0.72277 1.06445 Eigenvectors required to have negative eigenvalues: D3 D15 D7 D22 R7 1 -0.30114 0.28647 0.28357 -0.26255 -0.25092 D1 R13 D13 A23 A13 1 -0.24532 -0.24082 -0.23143 -0.20327 -0.17094 RFO step: Lambda0=5.139867901D-03 Lambda=-3.62910354D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.471 Iteration 1 RMS(Cart)= 0.05719513 RMS(Int)= 0.00377743 Iteration 2 RMS(Cart)= 0.00514609 RMS(Int)= 0.00133639 Iteration 3 RMS(Cart)= 0.00001682 RMS(Int)= 0.00133634 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00133634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05720 0.00244 0.00000 -0.00160 -0.00150 2.05570 R2 2.06429 0.00502 0.00000 0.00810 0.00810 2.07240 R3 2.60577 -0.00242 0.00000 0.00255 0.00298 2.60876 R4 3.53550 0.03634 0.00000 0.19082 0.19148 3.72699 R5 2.06687 0.00506 0.00000 0.00262 0.00262 2.06949 R6 2.07090 -0.00674 0.00000 0.00078 0.00145 2.07236 R7 3.76087 0.05061 0.00000 0.02239 0.02113 3.78200 R8 3.60254 0.01565 0.00000 0.09223 0.09262 3.69516 R9 2.06109 0.01493 0.00000 -0.00428 -0.00409 2.05700 R10 2.06157 0.00507 0.00000 0.00766 0.00766 2.06923 R11 2.60474 0.00280 0.00000 0.00182 0.00180 2.60654 R12 2.06472 0.00508 0.00000 0.00814 0.00814 2.07286 R13 2.69090 -0.01418 0.00000 -0.05511 -0.05553 2.63538 R14 2.06558 0.00510 0.00000 0.00864 0.00864 2.07422 R15 2.61070 0.00631 0.00000 -0.00876 -0.00923 2.60147 R16 2.03692 0.01596 0.00000 0.03192 0.03197 2.06889 R17 2.05147 0.00551 0.00000 0.01084 0.01084 2.06231 A1 2.09262 -0.00721 0.00000 -0.01673 -0.01826 2.07436 A2 2.08702 0.00893 0.00000 0.00609 0.00462 2.09164 A3 2.09148 -0.00144 0.00000 -0.00393 -0.00529 2.08619 A4 1.47734 0.02102 0.00000 -0.03993 -0.03704 1.44029 A5 2.06682 -0.00664 0.00000 -0.00376 -0.00438 2.06244 A6 2.07981 0.00877 0.00000 -0.00634 -0.00701 2.07280 A7 1.62684 0.00541 0.00000 0.01151 0.01038 1.63722 A8 2.10336 -0.00307 0.00000 -0.00799 -0.00895 2.09442 A9 2.10130 0.01330 0.00000 0.01444 0.01468 2.11598 A10 2.04160 -0.00555 0.00000 -0.01034 -0.01090 2.03070 A11 2.15591 0.00480 0.00000 0.00155 0.00029 2.15619 A12 2.07541 0.00024 0.00000 -0.00070 -0.00115 2.07426 A13 1.68357 0.03814 0.00000 -0.05411 -0.05061 1.63296 A14 2.07449 -0.00226 0.00000 -0.00297 -0.00245 2.07204 A15 2.12546 0.01046 0.00000 0.00295 0.00167 2.12713 A16 2.08025 -0.00817 0.00000 -0.00180 -0.00136 2.07889 A17 2.08445 -0.00555 0.00000 -0.00385 -0.00305 2.08140 A18 2.12461 0.00445 0.00000 0.00741 0.00558 2.13019 A19 2.06853 0.00151 0.00000 -0.00459 -0.00370 2.06483 A20 2.00249 0.00249 0.00000 0.10805 0.10550 2.10799 A21 2.08243 0.00254 0.00000 0.02513 0.02430 2.10674 A22 2.17983 -0.00684 0.00000 -0.11418 -0.11585 2.06398 A23 1.31781 0.03774 0.00000 0.04108 0.04099 1.35880 A24 1.53374 0.03103 0.00000 0.07962 0.07882 1.61257 D1 -1.78033 -0.00508 0.00000 -0.03622 -0.03662 -1.81695 D2 1.52782 -0.00685 0.00000 0.06380 0.06283 1.59065 D3 2.96847 -0.00079 0.00000 -0.02418 -0.02406 2.94441 D4 0.09925 0.00345 0.00000 0.04965 0.04889 0.14814 D5 -1.09219 0.01635 0.00000 0.00016 -0.00044 -1.09263 D6 -0.00667 -0.00200 0.00000 0.07701 0.07730 0.07063 D7 -2.87589 0.00223 0.00000 0.15084 0.15025 -2.72564 D8 2.21586 0.01514 0.00000 0.10135 0.10092 2.31677 D9 0.83147 -0.00442 0.00000 -0.07062 -0.06957 0.76191 D10 -2.27784 0.01272 0.00000 0.07925 0.08019 -2.19765 D11 -0.08149 0.01506 0.00000 0.09042 0.09026 0.00877 D12 1.37812 -0.00119 0.00000 0.00895 0.00933 1.38745 D13 -1.91894 -0.00514 0.00000 -0.06253 -0.06230 -1.98124 D14 -2.98121 0.00430 0.00000 0.07341 0.07397 -2.90724 D15 0.24413 0.00424 0.00000 0.09884 0.09984 0.34397 D16 0.00208 -0.00019 0.00000 -0.00017 -0.00015 0.00193 D17 -3.05577 -0.00026 0.00000 0.02527 0.02572 -3.03005 D18 3.08298 0.00404 0.00000 0.00410 0.00353 3.08651 D19 0.05662 -0.00024 0.00000 0.01487 0.01517 0.07179 D20 0.02540 0.00369 0.00000 0.02967 0.02955 0.05495 D21 -3.00096 -0.00059 0.00000 0.04044 0.04119 -2.95977 D22 -0.23666 0.00195 0.00000 0.02410 0.02581 -0.21085 D23 3.09997 0.01221 0.00000 -0.06191 -0.06594 3.03403 D24 3.01915 -0.00184 0.00000 0.03474 0.03731 3.05646 D25 0.07260 0.00843 0.00000 -0.05127 -0.05445 0.01815 D26 1.52941 0.02525 0.00000 -0.05740 -0.05618 1.47324 D27 2.06224 0.01657 0.00000 -0.08611 -0.08520 1.97704 D28 -1.81969 0.01562 0.00000 0.05401 0.05053 -1.76917 D29 -1.28687 0.00694 0.00000 0.02530 0.02151 -1.26536 Item Value Threshold Converged? Maximum Force 0.050612 0.000450 NO RMS Force 0.013468 0.000300 NO Maximum Displacement 0.198214 0.001800 NO RMS Displacement 0.056780 0.001200 NO Predicted change in Energy=-1.494523D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.310138 0.721402 -0.931681 2 1 0 1.147773 1.157926 -1.914769 3 1 0 1.700474 1.357488 -0.128123 4 6 0 1.332237 -0.651058 -0.784604 5 1 0 1.681309 -1.063362 0.167999 6 1 0 1.325785 -1.278329 -1.684114 7 6 0 -0.522623 1.463514 -0.347060 8 1 0 -0.740027 1.093719 -1.347488 9 1 0 -0.375140 2.544151 -0.249730 10 6 0 -0.681241 0.707908 0.795933 11 1 0 -0.656702 1.213012 1.769318 12 6 0 -0.741948 -0.684766 0.755559 13 1 0 -0.816533 -1.245924 1.695946 14 6 0 -0.564536 -1.390165 -0.413233 15 1 0 -0.564363 -0.879179 -1.381477 16 1 0 -0.516894 -2.480418 -0.404394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087831 0.000000 3 H 1.096664 1.880800 0.000000 4 C 1.380495 2.140963 2.144952 0.000000 5 H 2.128954 3.091392 2.438969 1.095125 0.000000 6 H 2.136662 2.453615 3.083671 1.096644 1.898139 7 C 2.061923 2.311129 2.236367 2.846641 3.392300 8 H 2.124780 1.972236 2.740889 2.766832 3.579464 9 H 2.574419 2.648251 2.393978 3.662047 4.173443 10 C 2.636366 3.300865 2.635982 2.898100 3.018831 11 H 3.377209 4.102641 3.029429 3.735392 3.634886 12 C 3.005852 3.754625 3.304106 2.583696 2.522049 13 H 3.911206 4.761749 4.054665 3.335298 2.933797 14 C 2.870873 3.417511 3.572276 2.069286 2.342744 15 H 2.505580 2.713965 3.420974 2.001347 2.734564 16 H 3.723941 4.276669 4.441010 2.628765 2.677271 6 7 8 9 10 6 H 0.000000 7 C 3.566795 0.000000 8 H 3.163464 1.088518 0.000000 9 H 4.422890 1.094989 1.855255 0.000000 10 C 3.758181 1.379323 2.178660 2.135158 0.000000 11 H 4.697151 2.135365 3.120202 2.434700 1.096910 12 C 3.252667 2.424660 2.754237 3.401626 1.394580 13 H 4.001923 3.406069 3.839567 4.283124 2.155409 14 C 2.280562 2.854754 2.659569 3.942265 2.424379 15 H 1.955395 2.561244 1.980994 3.610519 2.696965 16 H 2.545225 3.944353 3.703197 5.028948 3.410750 11 12 13 14 15 11 H 0.000000 12 C 2.153261 0.000000 13 H 2.465217 1.097628 0.000000 14 C 3.398317 1.376641 2.129071 0.000000 15 H 3.783292 2.153197 3.109441 1.094808 0.000000 16 H 4.287889 2.149537 2.454625 1.091329 1.876410 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 1.506966 0.502868 -0.211900 2 1 0 2.161218 0.543130 0.656265 3 1 0 1.809494 -0.102407 -1.074913 4 6 0 0.494951 1.431127 -0.353060 5 1 0 -0.024474 1.487321 -1.315525 6 1 0 0.455912 2.278941 0.341430 7 6 0 0.740047 -1.272878 0.502306 8 1 0 0.808195 -0.677343 1.410911 9 1 0 1.533554 -2.010656 0.344093 10 6 0 -0.387884 -1.328504 -0.289660 11 1 0 -0.457134 -2.112233 -1.053980 12 6 0 -1.376351 -0.346347 -0.233479 13 1 0 -2.230859 -0.405422 -0.919857 14 6 0 -1.246736 0.776464 0.552417 15 1 0 -0.456354 0.843988 1.306964 16 1 0 -1.985515 1.578302 0.504865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3959983 4.1281731 2.5553152 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8389962939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene+buta transition (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.928621 0.001092 0.005168 0.370992 Ang= 43.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.131522741147 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0061 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 0.012150805 -0.007489336 0.007934240 2 1 0.009401479 0.004818762 -0.009136859 3 1 0.008995736 0.002706503 -0.002391258 4 6 0.024350812 0.008779149 -0.002416312 5 1 0.007496627 -0.005340270 -0.001304461 6 1 0.009165396 -0.005129036 -0.000959133 7 6 -0.003595820 -0.000385343 0.014059626 8 1 -0.019252948 0.001464647 -0.006128404 9 1 -0.000302639 0.003344141 -0.002000224 10 6 -0.008822136 0.009393435 -0.003550442 11 1 -0.000732003 0.000343166 0.003724170 12 6 -0.008462497 -0.010987238 0.000682887 13 1 -0.001286623 0.000071355 0.003988023 14 6 -0.002199245 0.007435069 0.009140289 15 1 -0.026833905 -0.006081484 -0.009744556 16 1 -0.000073040 -0.002943521 -0.001897585 ------------------------------------------------------------------- Cartesian Forces: Max 0.026833905 RMS 0.008511222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039049940 RMS 0.009975557 Search for a saddle point. Step number 5 out of a maximum of 80 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 --- -0.07773 0.00175 0.00627 0.00906 0.01119 Eigenvalues --- 0.01341 0.01700 0.02180 0.02542 0.02637 Eigenvalues --- 0.02813 0.03293 0.04204 0.05857 0.07057 Eigenvalues --- 0.08494 0.09196 0.09830 0.10364 0.10502 Eigenvalues --- 0.11288 0.12376 0.12821 0.14941 0.17546 Eigenvalues --- 0.19813 0.24187 0.28502 0.35406 0.36267 Eigenvalues --- 0.38292 0.39602 0.40344 0.40725 0.41066 Eigenvalues --- 0.41448 0.42187 0.42868 0.56930 0.68444 Eigenvalues --- 0.72289 1.06835 Eigenvectors required to have negative eigenvalues: D3 D22 D15 D1 A23 1 0.30435 0.30173 -0.26060 0.23856 0.22692 R7 D7 R13 D26 D13 1 0.22444 -0.22441 0.21389 -0.21303 0.20970 RFO step: Lambda0=5.566122363D-03 Lambda=-2.53140433D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.587 Iteration 1 RMS(Cart)= 0.04400808 RMS(Int)= 0.00145722 Iteration 2 RMS(Cart)= 0.00150546 RMS(Int)= 0.00051665 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00051665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05570 0.00556 0.00000 0.01570 0.01550 2.07121 R2 2.07240 0.00302 0.00000 0.00284 0.00284 2.07523 R3 2.60876 0.00033 0.00000 -0.00062 -0.00061 2.60814 R4 3.72699 0.02693 0.00000 0.16570 0.16608 3.89307 R5 2.06949 0.00327 0.00000 0.00370 0.00370 2.07318 R6 2.07236 -0.00602 0.00000 0.00389 0.00390 2.07625 R7 3.78200 0.03905 0.00000 0.15657 0.15601 3.93801 R8 3.69516 0.00983 0.00000 0.15011 0.15045 3.84561 R9 2.05700 0.01168 0.00000 -0.00314 -0.00295 2.05405 R10 2.06923 0.00308 0.00000 0.00466 0.00466 2.07389 R11 2.60654 0.00412 0.00000 -0.00450 -0.00423 2.60231 R12 2.07286 0.00345 0.00000 0.00576 0.00576 2.07862 R13 2.63538 0.01290 0.00000 0.01264 0.01262 2.64799 R14 2.07422 0.00347 0.00000 0.00659 0.00659 2.08081 R15 2.60147 0.00556 0.00000 0.00131 0.00101 2.60249 R16 2.06889 0.00548 0.00000 -0.01105 -0.01126 2.05762 R17 2.06231 0.00292 0.00000 0.00489 0.00489 2.06720 A1 2.07436 -0.00485 0.00000 -0.00857 -0.00944 2.06492 A2 2.09164 0.00508 0.00000 -0.01678 -0.01700 2.07465 A3 2.08619 0.00004 0.00000 0.00930 0.00831 2.09450 A4 1.44029 0.02020 0.00000 0.01482 0.01516 1.45545 A5 2.06244 -0.00328 0.00000 0.01808 0.01770 2.08014 A6 2.07280 0.00786 0.00000 -0.00897 -0.00913 2.06366 A7 1.63722 0.00454 0.00000 0.02371 0.02347 1.66069 A8 2.09442 -0.00461 0.00000 -0.01819 -0.01787 2.07654 A9 2.11598 0.00818 0.00000 -0.01504 -0.01514 2.10084 A10 2.03070 -0.00367 0.00000 -0.00663 -0.00741 2.02330 A11 2.15619 0.00181 0.00000 -0.01786 -0.01910 2.13709 A12 2.07426 0.00137 0.00000 0.00878 0.00789 2.08214 A13 1.63296 0.02663 0.00000 -0.08255 -0.08162 1.55134 A14 2.07204 -0.00104 0.00000 0.00705 0.00708 2.07912 A15 2.12713 0.00534 0.00000 0.00238 0.00168 2.12881 A16 2.07889 -0.00434 0.00000 -0.01289 -0.01281 2.06608 A17 2.08140 -0.00322 0.00000 -0.01773 -0.01723 2.06417 A18 2.13019 0.00280 0.00000 0.01584 0.01470 2.14489 A19 2.06483 0.00079 0.00000 0.00011 0.00064 2.06547 A20 2.10799 -0.00220 0.00000 -0.01457 -0.01639 2.09160 A21 2.10674 0.00178 0.00000 -0.00503 -0.00499 2.10175 A22 2.06398 -0.00040 0.00000 0.01378 0.01364 2.07762 A23 1.35880 0.02909 0.00000 -0.04948 -0.04945 1.30936 A24 1.61257 0.02222 0.00000 -0.03150 -0.03233 1.58024 D1 -1.81695 -0.00532 0.00000 -0.05856 -0.05812 -1.87508 D2 1.59065 -0.00640 0.00000 0.00744 0.00713 1.59778 D3 2.94441 -0.00055 0.00000 -0.04317 -0.04311 2.90129 D4 0.14814 0.00049 0.00000 -0.01133 -0.01157 0.13657 D5 -1.09263 0.01130 0.00000 -0.03507 -0.03464 -1.12727 D6 0.07063 -0.00090 0.00000 0.02604 0.02607 0.09669 D7 -2.72564 0.00013 0.00000 0.05788 0.05760 -2.66804 D8 2.31677 0.01095 0.00000 0.03414 0.03454 2.35131 D9 0.76191 -0.00014 0.00000 -0.00586 -0.00632 0.75559 D10 -2.19765 0.00668 0.00000 0.02871 0.03014 -2.16752 D11 0.00877 0.01045 0.00000 0.06299 0.06359 0.07235 D12 1.38745 0.00125 0.00000 0.02341 0.02293 1.41038 D13 -1.98124 -0.00109 0.00000 -0.05512 -0.05502 -2.03626 D14 -2.90724 0.00283 0.00000 0.08227 0.08216 -2.82508 D15 0.34397 0.00352 0.00000 0.11992 0.12003 0.46400 D16 0.00193 -0.00018 0.00000 -0.00009 -0.00033 0.00160 D17 -3.03005 0.00051 0.00000 0.03755 0.03754 -2.99251 D18 3.08651 0.00188 0.00000 -0.03276 -0.03278 3.05372 D19 0.07179 -0.00171 0.00000 -0.01617 -0.01615 0.05563 D20 0.05495 0.00237 0.00000 0.00381 0.00361 0.05856 D21 -2.95977 -0.00122 0.00000 0.02040 0.02025 -2.93953 D22 -0.21085 -0.00029 0.00000 -0.09735 -0.09734 -0.30819 D23 3.03403 0.00926 0.00000 -0.03122 -0.03174 3.00228 D24 3.05646 -0.00356 0.00000 -0.07964 -0.07945 2.97701 D25 0.01815 0.00598 0.00000 -0.01351 -0.01385 0.00430 D26 1.47324 0.01876 0.00000 0.06549 0.06480 1.53803 D27 1.97704 0.01455 0.00000 0.03277 0.03291 2.00994 D28 -1.76917 0.00957 0.00000 -0.00010 -0.00094 -1.77011 D29 -1.26536 0.00536 0.00000 -0.03281 -0.03283 -1.29820 Item Value Threshold Converged? Maximum Force 0.039050 0.000450 NO RMS Force 0.009976 0.000300 NO Maximum Displacement 0.136219 0.001800 NO RMS Displacement 0.044519 0.001200 NO Predicted change in Energy=-9.828081D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.327795 0.721996 -0.905032 2 1 0 1.172839 1.173929 -1.891458 3 1 0 1.767183 1.341242 -0.111660 4 6 0 1.349222 -0.653879 -0.798369 5 1 0 1.725000 -1.113106 0.124393 6 1 0 1.340904 -1.247174 -1.723078 7 6 0 -0.525747 1.472704 -0.353935 8 1 0 -0.811706 1.119337 -1.341270 9 1 0 -0.356492 2.553075 -0.261383 10 6 0 -0.716086 0.720522 0.783759 11 1 0 -0.696193 1.218499 1.764336 12 6 0 -0.761367 -0.679563 0.748619 13 1 0 -0.831946 -1.223170 1.703588 14 6 0 -0.557089 -1.405792 -0.403544 15 1 0 -0.636447 -0.917029 -1.373287 16 1 0 -0.472162 -2.495673 -0.363598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096035 0.000000 3 H 1.098165 1.883858 0.000000 4 C 1.380170 2.137017 2.150993 0.000000 5 H 2.141281 3.098236 2.466034 1.097081 0.000000 6 H 2.132370 2.432764 3.078681 1.098706 1.891732 7 C 2.074340 2.310506 2.309439 2.869737 3.461369 8 H 2.219379 2.060123 2.865633 2.847569 3.683319 9 H 2.569816 2.626413 2.449684 3.671834 4.233475 10 C 2.651314 3.306116 2.711769 2.942381 3.123436 11 H 3.386527 4.106105 3.098814 3.775841 3.740049 12 C 3.010569 3.761196 3.349223 2.616948 2.599930 13 H 3.905516 4.763361 4.077598 3.367696 3.007315 14 C 2.886479 3.444053 3.610212 2.086931 2.360574 15 H 2.600752 2.813205 3.531137 2.083905 2.803199 16 H 3.726445 4.301903 4.449725 2.626532 2.641428 6 7 8 9 10 6 H 0.000000 7 C 3.571649 0.000000 8 H 3.221783 1.086954 0.000000 9 H 4.411303 1.097457 1.851750 0.000000 10 C 3.793055 1.377082 2.164242 2.140065 0.000000 11 H 4.731951 2.140268 3.109335 2.449494 1.099958 12 C 3.294087 2.429691 2.757937 3.410861 1.401258 13 H 4.057572 3.405129 3.841733 4.283362 2.153473 14 C 2.317047 2.879094 2.705631 3.966494 2.440528 15 H 2.035010 2.600415 2.044145 3.654630 2.709384 16 H 2.587304 3.968751 3.760244 5.051107 3.423425 11 12 13 14 15 11 H 0.000000 12 C 2.153734 0.000000 13 H 2.446195 1.101116 0.000000 14 C 3.406751 1.377177 2.132815 0.000000 15 H 3.795883 2.138804 3.098243 1.088848 0.000000 16 H 4.286417 2.149168 2.453970 1.093915 1.881112 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 1.576367 0.212810 -0.217782 2 1 0 2.228175 0.108374 0.657165 3 1 0 1.801309 -0.387473 -1.109426 4 6 0 0.777399 1.333225 -0.323564 5 1 0 0.299662 1.560782 -1.284590 6 1 0 0.918028 2.142752 0.405849 7 6 0 0.486814 -1.401626 0.495911 8 1 0 0.608807 -0.890334 1.447314 9 1 0 1.146583 -2.261892 0.325439 10 6 0 -0.635458 -1.247494 -0.287098 11 1 0 -0.849597 -1.991733 -1.068227 12 6 0 -1.419168 -0.086835 -0.240264 13 1 0 -2.254035 0.007743 -0.951958 14 6 0 -1.095341 1.003439 0.536302 15 1 0 -0.381950 0.895105 1.351733 16 1 0 -1.660659 1.935562 0.445678 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3459801 4.0716542 2.5126313 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2556552301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene+buta transition (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995513 -0.004990 0.004743 0.094369 Ang= -10.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.122243764579 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007399919 -0.003171640 0.002278777 2 1 0.008073205 0.003375233 -0.003698141 3 1 0.003786863 0.001497343 -0.002027758 4 6 0.018131378 0.005009833 -0.001313794 5 1 0.005099777 -0.003188481 -0.002013718 6 1 0.005562544 -0.004401381 0.000351288 7 6 -0.002018113 0.001126163 0.010740351 8 1 -0.012289785 -0.000232604 -0.007674254 9 1 -0.000147935 0.001606746 -0.001382686 10 6 -0.004983915 -0.001301739 -0.000115756 11 1 -0.000741970 -0.000140933 0.001671466 12 6 -0.006144941 -0.004174630 0.004531404 13 1 -0.000869655 0.000635845 0.001918131 14 6 -0.000768621 0.009315178 0.011142006 15 1 -0.019902086 -0.004797141 -0.011924859 16 1 -0.000186664 -0.001157790 -0.002482457 ------------------------------------------------------------------- Cartesian Forces: Max 0.019902086 RMS 0.006213582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026096754 RMS 0.006602495 Search for a saddle point. Step number 6 out of a maximum of 80 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 --- -0.07387 0.00137 0.00710 0.00837 0.01121 Eigenvalues --- 0.01415 0.02178 0.02320 0.02608 0.02679 Eigenvalues --- 0.02876 0.03296 0.04170 0.05837 0.07014 Eigenvalues --- 0.08456 0.09109 0.09738 0.10362 0.10402 Eigenvalues --- 0.11242 0.12252 0.12799 0.14925 0.17661 Eigenvalues --- 0.19803 0.24164 0.28563 0.35302 0.36204 Eigenvalues --- 0.38277 0.39677 0.40337 0.40726 0.41058 Eigenvalues --- 0.41451 0.42185 0.42863 0.56855 0.68412 Eigenvalues --- 0.72287 1.06534 Eigenvectors required to have negative eigenvalues: D3 D22 R7 D15 D1 1 -0.31607 -0.29261 -0.24768 0.23896 -0.23355 R13 A23 D26 D7 D13 1 -0.23295 -0.21900 0.21521 0.21423 -0.20181 RFO step: Lambda0=2.098193214D-03 Lambda=-1.41061495D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.03166998 RMS(Int)= 0.00095570 Iteration 2 RMS(Cart)= 0.00097809 RMS(Int)= 0.00042627 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00042627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07121 0.00035 0.00000 -0.00389 -0.00385 2.06735 R2 2.07523 0.00089 0.00000 0.00328 0.00328 2.07851 R3 2.60814 0.00091 0.00000 0.00065 0.00091 2.60905 R4 3.89307 0.01745 0.00000 0.16020 0.16032 4.05339 R5 2.07318 0.00139 0.00000 0.00127 0.00127 2.07445 R6 2.07625 -0.00434 0.00000 0.00448 0.00417 2.08042 R7 3.93801 0.02610 0.00000 0.16348 0.16358 4.10159 R8 3.84561 0.00722 0.00000 0.14631 0.14634 3.99195 R9 2.05405 0.01115 0.00000 0.01754 0.01768 2.07173 R10 2.07389 0.00144 0.00000 0.00247 0.00247 2.07637 R11 2.60231 0.00545 0.00000 0.00430 0.00426 2.60656 R12 2.07862 0.00141 0.00000 0.00397 0.00397 2.08259 R13 2.64799 0.00142 0.00000 -0.02438 -0.02464 2.62335 R14 2.08081 0.00141 0.00000 0.00329 0.00329 2.08410 R15 2.60249 0.00372 0.00000 0.00165 0.00141 2.60390 R16 2.05762 0.00742 0.00000 0.00044 0.00048 2.05810 R17 2.06720 0.00105 0.00000 0.00217 0.00217 2.06937 A1 2.06492 -0.00428 0.00000 -0.04826 -0.04912 2.01580 A2 2.07465 0.00490 0.00000 0.02987 0.02902 2.10367 A3 2.09450 -0.00008 0.00000 -0.00790 -0.00931 2.08519 A4 1.45545 0.01093 0.00000 -0.03645 -0.03592 1.41953 A5 2.08014 -0.00213 0.00000 0.01383 0.01355 2.09369 A6 2.06366 0.00638 0.00000 0.02194 0.02188 2.08554 A7 1.66069 0.00148 0.00000 -0.01085 -0.00971 1.65097 A8 2.07654 -0.00382 0.00000 -0.03336 -0.03315 2.04339 A9 2.10084 0.00569 0.00000 0.00445 0.00417 2.10500 A10 2.02330 -0.00271 0.00000 -0.01656 -0.01661 2.00668 A11 2.13709 0.00216 0.00000 0.00231 0.00200 2.13909 A12 2.08214 0.00018 0.00000 0.00400 0.00376 2.08590 A13 1.55134 0.01849 0.00000 -0.03379 -0.03398 1.51736 A14 2.07912 -0.00069 0.00000 -0.00353 -0.00334 2.07578 A15 2.12881 0.00346 0.00000 0.00500 0.00446 2.13328 A16 2.06608 -0.00272 0.00000 -0.00343 -0.00318 2.06290 A17 2.06417 -0.00116 0.00000 -0.00241 -0.00208 2.06209 A18 2.14489 -0.00031 0.00000 -0.00455 -0.00525 2.13964 A19 2.06547 0.00177 0.00000 0.00573 0.00606 2.07153 A20 2.09160 0.00188 0.00000 -0.00121 -0.00218 2.08943 A21 2.10175 0.00021 0.00000 -0.00122 -0.00149 2.10026 A22 2.07762 -0.00302 0.00000 -0.00590 -0.00611 2.07151 A23 1.30936 0.01834 0.00000 -0.04899 -0.04936 1.26000 A24 1.58024 0.01358 0.00000 -0.06461 -0.06439 1.51586 D1 -1.87508 -0.00327 0.00000 -0.05465 -0.05326 -1.92833 D2 1.59778 -0.00499 0.00000 0.03266 0.03297 1.63074 D3 2.90129 -0.00018 0.00000 -0.08328 -0.08356 2.81774 D4 0.13657 -0.00060 0.00000 -0.08293 -0.08307 0.05350 D5 -1.12727 0.00707 0.00000 -0.07830 -0.07821 -1.20548 D6 0.09669 -0.00114 0.00000 0.01317 0.01331 0.11000 D7 -2.66804 -0.00156 0.00000 0.01352 0.01380 -2.65424 D8 2.35131 0.00611 0.00000 0.01815 0.01866 2.36997 D9 0.75559 -0.00154 0.00000 0.00381 0.00389 0.75948 D10 -2.16752 0.00488 0.00000 0.00346 0.00340 -2.16412 D11 0.07235 0.00663 0.00000 0.01506 0.01541 0.08776 D12 1.41038 -0.00095 0.00000 0.00117 0.00065 1.41104 D13 -2.03626 -0.00232 0.00000 -0.03575 -0.03593 -2.07219 D14 -2.82508 0.00144 0.00000 0.04821 0.04805 -2.77703 D15 0.46400 0.00125 0.00000 0.06424 0.06398 0.52798 D16 0.00160 -0.00044 0.00000 0.00665 0.00648 0.00808 D17 -2.99251 -0.00063 0.00000 0.02269 0.02241 -2.97010 D18 3.05372 0.00142 0.00000 -0.03132 -0.03128 3.02244 D19 0.05563 -0.00119 0.00000 -0.02159 -0.02173 0.03391 D20 0.05856 0.00108 0.00000 -0.01539 -0.01545 0.04311 D21 -2.93953 -0.00153 0.00000 -0.00566 -0.00589 -2.94542 D22 -0.30819 -0.00032 0.00000 -0.07388 -0.07377 -0.38196 D23 3.00228 0.00637 0.00000 -0.01617 -0.01601 2.98627 D24 2.97701 -0.00270 0.00000 -0.06351 -0.06352 2.91349 D25 0.00430 0.00399 0.00000 -0.00580 -0.00577 -0.00147 D26 1.53803 0.01261 0.00000 0.05621 0.05565 1.59368 D27 2.00994 0.01000 0.00000 0.04415 0.04476 2.05470 D28 -1.77011 0.00632 0.00000 -0.00026 -0.00072 -1.77083 D29 -1.29820 0.00370 0.00000 -0.01231 -0.01161 -1.30980 Item Value Threshold Converged? Maximum Force 0.026097 0.000450 NO RMS Force 0.006602 0.000300 NO Maximum Displacement 0.136400 0.001800 NO RMS Displacement 0.031741 0.001200 NO Predicted change in Energy=-5.980348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333683 0.723364 -0.913227 2 1 0 1.231164 1.201859 -1.891673 3 1 0 1.801076 1.339810 -0.131355 4 6 0 1.370078 -0.652613 -0.805730 5 1 0 1.769831 -1.121113 0.102985 6 1 0 1.346137 -1.268354 -1.718034 7 6 0 -0.529777 1.466410 -0.348733 8 1 0 -0.842108 1.134696 -1.345886 9 1 0 -0.350514 2.546315 -0.254078 10 6 0 -0.742960 0.711016 0.785506 11 1 0 -0.736589 1.210605 1.767804 12 6 0 -0.776094 -0.676483 0.755511 13 1 0 -0.836465 -1.216349 1.715300 14 6 0 -0.560494 -1.399317 -0.397614 15 1 0 -0.708627 -0.925886 -1.367180 16 1 0 -0.450631 -2.488040 -0.355514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093995 0.000000 3 H 1.099903 1.855412 0.000000 4 C 1.380649 2.153517 2.147158 0.000000 5 H 2.150583 3.108862 2.472252 1.097751 0.000000 6 H 2.148211 2.478976 3.086591 1.100913 1.875449 7 C 2.084047 2.356176 2.344388 2.882457 3.491063 8 H 2.256204 2.144960 2.916090 2.894825 3.743011 9 H 2.567907 2.644047 2.469829 3.673949 4.251280 10 C 2.682963 3.362347 2.776352 2.975979 3.183811 11 H 3.422185 4.154985 3.172260 3.812179 3.806662 12 C 3.032394 3.816390 3.390246 2.654072 2.665562 13 H 3.921884 4.809685 4.111046 3.397385 3.066172 14 C 2.891286 3.494047 3.626392 2.109795 2.399669 15 H 2.664043 2.926633 3.599896 2.170466 2.888296 16 H 3.715903 4.336309 4.446669 2.624208 2.647483 6 7 8 9 10 6 H 0.000000 7 C 3.587893 0.000000 8 H 3.271324 1.096312 0.000000 9 H 4.424194 1.098767 1.851048 0.000000 10 C 3.814440 1.379334 2.175355 2.145476 0.000000 11 H 4.757527 2.141947 3.116403 2.453809 1.102061 12 C 3.312492 2.423224 2.774995 3.403940 1.388219 13 H 4.068690 3.398747 3.859832 4.274603 2.141961 14 C 2.322908 2.866309 2.720248 3.953821 2.426226 15 H 2.112449 2.606205 2.065010 3.663798 2.704567 16 H 2.563683 3.955248 3.776017 5.036372 3.409009 11 12 13 14 15 11 H 0.000000 12 C 2.141822 0.000000 13 H 2.429576 1.102858 0.000000 14 C 3.395842 1.377922 2.138701 0.000000 15 H 3.793877 2.138357 3.098773 1.089100 0.000000 16 H 4.274369 2.149893 2.460556 1.095062 1.878924 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 1.573595 -0.308786 -0.204840 2 1 0 2.190969 -0.641303 0.634867 3 1 0 1.626152 -0.934305 -1.108028 4 6 0 1.194188 1.014060 -0.315836 5 1 0 0.848771 1.406145 -1.281246 6 1 0 1.559373 1.746279 0.420713 7 6 0 -0.004969 -1.481997 0.484339 8 1 0 0.259648 -1.068440 1.464569 9 1 0 0.347000 -2.506927 0.302887 10 6 0 -1.025930 -0.967534 -0.287366 11 1 0 -1.474897 -1.601546 -1.069030 12 6 0 -1.380629 0.373999 -0.246997 13 1 0 -2.127507 0.736763 -0.972856 14 6 0 -0.716282 1.294197 0.534378 15 1 0 -0.140453 0.956238 1.394810 16 1 0 -0.928889 2.363460 0.431248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3686104 3.9840720 2.4845668 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.8634745406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene+buta transition (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986234 -0.002875 0.003146 0.165303 Ang= -19.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.116755919468 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008789176 -0.000971009 0.005267366 2 1 0.002783994 0.001042896 -0.004838419 3 1 0.001306875 0.000684444 0.000050359 4 6 0.008882999 0.001053763 -0.002995751 5 1 0.002679223 -0.001182915 -0.001042437 6 1 0.004338910 -0.001232071 0.000470117 7 6 -0.000571263 0.000473906 0.002295962 8 1 -0.007633345 0.000173928 -0.001656900 9 1 -0.000126068 0.000581059 -0.000627435 10 6 -0.002207903 0.012073659 0.000870489 11 1 -0.000588171 0.000212097 0.000753834 12 6 -0.004347226 -0.014921712 0.004861811 13 1 -0.000679620 0.000119213 0.000786697 14 6 0.001857371 0.006559808 0.008385894 15 1 -0.014164175 -0.004017035 -0.010246270 16 1 -0.000320778 -0.000650033 -0.002335317 ------------------------------------------------------------------- Cartesian Forces: Max 0.014921712 RMS 0.004979924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015187968 RMS 0.004031179 Search for a saddle point. Step number 7 out of a maximum of 80 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 --- -0.06978 0.00501 0.00707 0.00865 0.01367 Eigenvalues --- 0.01749 0.01955 0.02204 0.02434 0.02628 Eigenvalues --- 0.02845 0.03129 0.04112 0.05851 0.07034 Eigenvalues --- 0.08429 0.09022 0.09638 0.10323 0.10398 Eigenvalues --- 0.11214 0.12131 0.12725 0.14836 0.17631 Eigenvalues --- 0.19847 0.24162 0.28881 0.35391 0.36206 Eigenvalues --- 0.38280 0.39673 0.40333 0.40727 0.41057 Eigenvalues --- 0.41455 0.42212 0.42838 0.56944 0.68387 Eigenvalues --- 0.72279 1.06336 Eigenvectors required to have negative eigenvalues: D3 R7 D22 D15 D7 1 -0.29587 -0.28345 -0.28299 0.23310 0.22427 D1 R13 A23 D26 D13 1 -0.21787 -0.21260 -0.21111 0.20997 -0.19785 RFO step: Lambda0=1.194400027D-03 Lambda=-9.57496670D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.626 Iteration 1 RMS(Cart)= 0.04087140 RMS(Int)= 0.00137820 Iteration 2 RMS(Cart)= 0.00149138 RMS(Int)= 0.00038720 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00038720 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06735 0.00262 0.00000 0.01638 0.01636 2.08371 R2 2.07851 0.00097 0.00000 -0.00322 -0.00322 2.07529 R3 2.60905 0.00022 0.00000 0.00425 0.00424 2.61329 R4 4.05339 0.01014 0.00000 0.14086 0.14084 4.19423 R5 2.07445 0.00062 0.00000 0.00094 0.00094 2.07539 R6 2.08042 -0.00302 0.00000 -0.00241 -0.00240 2.07802 R7 4.10159 0.01519 0.00000 0.15710 0.15666 4.25825 R8 3.99195 0.00476 0.00000 0.16273 0.16319 4.15514 R9 2.07173 0.00359 0.00000 -0.00231 -0.00230 2.06943 R10 2.07637 0.00050 0.00000 0.00151 0.00151 2.07787 R11 2.60656 0.00348 0.00000 0.00221 0.00222 2.60879 R12 2.08259 0.00076 0.00000 0.00049 0.00049 2.08309 R13 2.62335 0.01361 0.00000 0.03714 0.03714 2.66050 R14 2.08410 0.00066 0.00000 -0.00081 -0.00081 2.08329 R15 2.60390 0.00397 0.00000 0.00019 0.00018 2.60408 R16 2.05810 0.00640 0.00000 0.00496 0.00494 2.06304 R17 2.06937 0.00052 0.00000 0.00301 0.00301 2.07237 A1 2.01580 0.00004 0.00000 0.01612 0.01595 2.03175 A2 2.10367 -0.00039 0.00000 -0.04679 -0.04630 2.05737 A3 2.08519 0.00092 0.00000 0.02864 0.02842 2.11361 A4 1.41953 0.00621 0.00000 0.01306 0.01332 1.43285 A5 2.09369 -0.00206 0.00000 -0.00242 -0.00326 2.09043 A6 2.08554 0.00297 0.00000 -0.01386 -0.01469 2.07085 A7 1.65097 0.00167 0.00000 0.03895 0.03972 1.69069 A8 2.04339 -0.00092 0.00000 -0.00424 -0.00433 2.03906 A9 2.10500 0.00296 0.00000 -0.00518 -0.00557 2.09943 A10 2.00668 -0.00121 0.00000 -0.00396 -0.00432 2.00236 A11 2.13909 0.00078 0.00000 -0.01425 -0.01533 2.12376 A12 2.08590 0.00012 0.00000 -0.00072 -0.00115 2.08475 A13 1.51736 0.00922 0.00000 -0.07044 -0.07028 1.44708 A14 2.07578 0.00003 0.00000 0.00582 0.00591 2.08169 A15 2.13328 0.00047 0.00000 -0.00533 -0.00575 2.12753 A16 2.06290 -0.00048 0.00000 -0.00382 -0.00372 2.05918 A17 2.06209 0.00060 0.00000 0.00012 0.00032 2.06241 A18 2.13964 -0.00205 0.00000 -0.01424 -0.01462 2.12502 A19 2.07153 0.00159 0.00000 0.01293 0.01308 2.08461 A20 2.08943 0.00116 0.00000 0.01456 0.01395 2.10338 A21 2.10026 0.00082 0.00000 0.00948 0.00936 2.10962 A22 2.07151 -0.00271 0.00000 -0.03202 -0.03195 2.03956 A23 1.26000 0.00890 0.00000 -0.05957 -0.05885 1.20114 A24 1.51586 0.00726 0.00000 -0.03276 -0.03417 1.48168 D1 -1.92833 -0.00111 0.00000 -0.02015 -0.02000 -1.94833 D2 1.63074 -0.00278 0.00000 -0.02276 -0.02266 1.60808 D3 2.81774 0.00045 0.00000 -0.04079 -0.04083 2.77691 D4 0.05350 0.00067 0.00000 0.02150 0.02101 0.07451 D5 -1.20548 0.00443 0.00000 -0.01720 -0.01690 -1.22238 D6 0.11000 -0.00106 0.00000 -0.03958 -0.03953 0.07048 D7 -2.65424 -0.00085 0.00000 0.02271 0.02232 -2.63192 D8 2.36997 0.00292 0.00000 -0.01599 -0.01560 2.35437 D9 0.75948 0.00052 0.00000 -0.01221 -0.01292 0.74656 D10 -2.16412 0.00398 0.00000 0.04674 0.04738 -2.11674 D11 0.08776 0.00441 0.00000 0.07278 0.07334 0.16110 D12 1.41104 -0.00028 0.00000 0.01348 0.01325 1.42429 D13 -2.07219 -0.00125 0.00000 -0.04712 -0.04715 -2.11933 D14 -2.77703 0.00110 0.00000 0.06714 0.06707 -2.70996 D15 0.52798 0.00100 0.00000 0.09151 0.09135 0.61933 D16 0.00808 -0.00015 0.00000 0.00314 0.00313 0.01121 D17 -2.97010 -0.00025 0.00000 0.02751 0.02742 -2.94268 D18 3.02244 0.00069 0.00000 -0.03891 -0.03867 2.98377 D19 0.03391 -0.00054 0.00000 -0.03100 -0.03088 0.00303 D20 0.04311 0.00055 0.00000 -0.01558 -0.01555 0.02756 D21 -2.94542 -0.00068 0.00000 -0.00766 -0.00776 -2.95318 D22 -0.38196 -0.00076 0.00000 -0.07974 -0.07969 -0.46165 D23 2.98627 0.00334 0.00000 -0.03507 -0.03473 2.95154 D24 2.91349 -0.00191 0.00000 -0.07070 -0.07070 2.84279 D25 -0.00147 0.00219 0.00000 -0.02603 -0.02574 -0.02721 D26 1.59368 0.00732 0.00000 0.05245 0.05203 1.64571 D27 2.05470 0.00494 0.00000 0.01604 0.01603 2.07073 D28 -1.77083 0.00373 0.00000 0.01376 0.01389 -1.75694 D29 -1.30980 0.00135 0.00000 -0.02264 -0.02211 -1.33192 Item Value Threshold Converged? Maximum Force 0.015188 0.000450 NO RMS Force 0.004031 0.000300 NO Maximum Displacement 0.159629 0.001800 NO RMS Displacement 0.040925 0.001200 NO Predicted change in Energy=-4.232747D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.360264 0.726582 -0.874098 2 1 0 1.262992 1.200193 -1.865094 3 1 0 1.832056 1.331115 -0.087974 4 6 0 1.370969 -0.655048 -0.815955 5 1 0 1.798846 -1.160717 0.060040 6 1 0 1.354454 -1.222540 -1.757705 7 6 0 -0.528397 1.462442 -0.365876 8 1 0 -0.893706 1.135030 -1.344951 9 1 0 -0.334144 2.541672 -0.284819 10 6 0 -0.763651 0.727335 0.778712 11 1 0 -0.763503 1.236983 1.756144 12 6 0 -0.784035 -0.680350 0.767722 13 1 0 -0.825675 -1.207767 1.734906 14 6 0 -0.566418 -1.399813 -0.387245 15 1 0 -0.793099 -0.964588 -1.362456 16 1 0 -0.409245 -2.484612 -0.353269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102653 0.000000 3 H 1.098198 1.870597 0.000000 4 C 1.382894 2.134074 2.165040 0.000000 5 H 2.151015 3.093086 2.496444 1.098247 0.000000 6 H 2.140064 2.426837 3.088246 1.099643 1.872299 7 C 2.089694 2.350639 2.380381 2.879918 3.532482 8 H 2.338571 2.219491 3.008026 2.934786 3.807137 9 H 2.552022 2.616806 2.489301 3.661766 4.286753 10 C 2.691245 3.364609 2.802391 3.001758 3.263069 11 H 3.418928 4.149868 3.185366 3.840761 3.897610 12 C 3.045168 3.828639 3.409125 2.674456 2.720816 13 H 3.914963 4.808409 4.102724 3.411398 3.113759 14 C 2.910444 3.505825 3.646945 2.119419 2.419029 15 H 2.781281 3.027612 3.712950 2.253369 2.963130 16 H 3.703268 4.319697 4.433236 2.594329 2.607525 6 7 8 9 10 6 H 0.000000 7 C 3.562506 0.000000 8 H 3.283707 1.095097 0.000000 9 H 4.380645 1.099564 1.848142 0.000000 10 C 3.836899 1.380511 2.166351 2.146484 0.000000 11 H 4.783527 2.146876 3.105501 2.460100 1.102322 12 C 3.353340 2.437612 2.787654 3.419308 1.407875 13 H 4.117221 3.410524 3.870251 4.287094 2.159345 14 C 2.366291 2.862588 2.729422 3.949651 2.433745 15 H 2.198806 2.636989 2.102100 3.696728 2.729115 16 H 2.583776 3.948873 3.784171 5.027311 3.423973 11 12 13 14 15 11 H 0.000000 12 C 2.157213 0.000000 13 H 2.445633 1.102428 0.000000 14 C 3.403771 1.378018 2.146537 0.000000 15 H 3.817520 2.149077 3.107064 1.091715 0.000000 16 H 4.292481 2.156954 2.482785 1.096653 1.864478 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 1.559720 -0.388382 -0.229266 2 1 0 2.158669 -0.745540 0.624865 3 1 0 1.592257 -1.002163 -1.139350 4 6 0 1.255464 0.959386 -0.287121 5 1 0 0.977020 1.414892 -1.246876 6 1 0 1.679065 1.628746 0.475594 7 6 0 -0.072740 -1.473227 0.495305 8 1 0 0.147148 -1.090075 1.497343 9 1 0 0.250071 -2.509271 0.317970 10 6 0 -1.075488 -0.931962 -0.284015 11 1 0 -1.544488 -1.551680 -1.065746 12 6 0 -1.368967 0.444890 -0.267958 13 1 0 -2.073949 0.835517 -1.020129 14 6 0 -0.667355 1.326764 0.525120 15 1 0 -0.187031 0.984602 1.443845 16 1 0 -0.782559 2.410159 0.400095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3420282 3.9327570 2.4650063 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4440124090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene+buta transition (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999702 -0.000221 0.004385 0.023997 Ang= -2.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113613695407 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186928 -0.001037834 -0.003967520 2 1 0.003382650 0.002080283 0.000847051 3 1 0.000001732 -0.000292272 0.000222897 4 6 0.007786521 0.002365744 0.000233138 5 1 0.000523337 -0.001437663 -0.000703938 6 1 0.001265314 -0.002468271 0.000509264 7 6 -0.001164347 0.000220230 0.004527934 8 1 -0.002591221 -0.001396899 -0.003195303 9 1 -0.000321892 0.000376037 -0.000371063 10 6 -0.000121985 -0.009947560 0.001540196 11 1 -0.000252186 -0.000626842 -0.000034992 12 6 -0.003059704 0.008275922 0.002589005 13 1 -0.000377745 0.000778644 -0.000114532 14 6 0.004730154 0.005281280 0.005071929 15 1 -0.008725807 -0.001843169 -0.006676493 16 1 -0.001261750 -0.000327630 -0.000477572 ------------------------------------------------------------------- Cartesian Forces: Max 0.009947560 RMS 0.003356765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010679604 RMS 0.002449605 Search for a saddle point. Step number 8 out of a maximum of 80 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 --- -0.07230 0.00236 0.00666 0.01078 0.01411 Eigenvalues --- 0.01507 0.02181 0.02262 0.02619 0.02779 Eigenvalues --- 0.02841 0.03236 0.04178 0.06004 0.07021 Eigenvalues --- 0.08448 0.08970 0.09553 0.10258 0.10491 Eigenvalues --- 0.11189 0.12035 0.12653 0.14943 0.17526 Eigenvalues --- 0.19849 0.24126 0.30006 0.35624 0.36150 Eigenvalues --- 0.38332 0.39689 0.40334 0.40735 0.41052 Eigenvalues --- 0.41460 0.42379 0.42811 0.57181 0.68357 Eigenvalues --- 0.72299 1.06206 Eigenvectors required to have negative eigenvalues: D3 D22 R7 D15 R13 1 0.29637 0.29611 0.25255 -0.23738 0.22831 D26 A23 D1 D7 D13 1 -0.21963 0.21741 0.21697 -0.21195 0.20568 RFO step: Lambda0=1.743836812D-05 Lambda=-5.30565795D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.596 Iteration 1 RMS(Cart)= 0.04935557 RMS(Int)= 0.00230405 Iteration 2 RMS(Cart)= 0.00268680 RMS(Int)= 0.00051990 Iteration 3 RMS(Cart)= 0.00000892 RMS(Int)= 0.00051986 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08371 -0.00224 0.00000 -0.00616 -0.00585 2.07786 R2 2.07529 0.00000 0.00000 0.00230 0.00230 2.07760 R3 2.61329 0.00008 0.00000 -0.01501 -0.01448 2.59881 R4 4.19423 0.00470 0.00000 0.14968 0.14962 4.34385 R5 2.07539 0.00030 0.00000 0.00131 0.00131 2.07670 R6 2.07802 -0.00088 0.00000 0.00255 0.00247 2.08049 R7 4.25825 0.00658 0.00000 0.14159 0.14204 4.40029 R8 4.15514 0.00255 0.00000 0.16099 0.16065 4.31579 R9 2.06943 0.00466 0.00000 0.00902 0.00916 2.07859 R10 2.07787 0.00028 0.00000 -0.00228 -0.00228 2.07559 R11 2.60879 0.00116 0.00000 -0.00919 -0.00952 2.59927 R12 2.08309 -0.00032 0.00000 0.00105 0.00105 2.08413 R13 2.66050 -0.01068 0.00000 -0.02149 -0.02202 2.63848 R14 2.08329 -0.00046 0.00000 0.00153 0.00153 2.08481 R15 2.60408 0.00186 0.00000 -0.00025 -0.00049 2.60358 R16 2.06304 0.00501 0.00000 0.00673 0.00696 2.07000 R17 2.07237 0.00013 0.00000 0.00086 0.00086 2.07324 A1 2.03175 -0.00155 0.00000 -0.04640 -0.04622 1.98553 A2 2.05737 0.00401 0.00000 0.06788 0.06803 2.12540 A3 2.11361 -0.00193 0.00000 -0.02599 -0.02607 2.08754 A4 1.43285 0.00045 0.00000 -0.04817 -0.04830 1.38455 A5 2.09043 -0.00010 0.00000 0.01115 0.01083 2.10126 A6 2.07085 0.00282 0.00000 0.02263 0.02246 2.09331 A7 1.69069 -0.00105 0.00000 0.01175 0.01247 1.70316 A8 2.03906 -0.00182 0.00000 -0.02331 -0.02344 2.01563 A9 2.09943 0.00115 0.00000 -0.04809 -0.04823 2.05120 A10 2.00236 -0.00067 0.00000 0.01372 0.01361 2.01597 A11 2.12376 0.00100 0.00000 -0.02572 -0.02571 2.09806 A12 2.08475 -0.00043 0.00000 0.02094 0.02100 2.10575 A13 1.44708 0.00609 0.00000 -0.02318 -0.02394 1.42314 A14 2.08169 0.00034 0.00000 0.00533 0.00584 2.08753 A15 2.12753 0.00046 0.00000 0.00074 -0.00057 2.12695 A16 2.05918 -0.00068 0.00000 -0.00269 -0.00214 2.05705 A17 2.06241 -0.00092 0.00000 -0.01396 -0.01345 2.04896 A18 2.12502 0.00068 0.00000 0.02287 0.02173 2.14675 A19 2.08461 0.00037 0.00000 -0.00938 -0.00877 2.07584 A20 2.10338 0.00223 0.00000 -0.00377 -0.00549 2.09789 A21 2.10962 -0.00135 0.00000 -0.02454 -0.02536 2.08426 A22 2.03956 -0.00152 0.00000 0.00710 0.00583 2.04540 A23 1.20114 0.00355 0.00000 -0.04437 -0.04312 1.15803 A24 1.48168 0.00237 0.00000 -0.03482 -0.03451 1.44717 D1 -1.94833 -0.00044 0.00000 -0.01625 -0.01567 -1.96401 D2 1.60808 -0.00122 0.00000 0.00154 0.00247 1.61055 D3 2.77691 0.00105 0.00000 -0.05312 -0.05316 2.72374 D4 0.07451 -0.00075 0.00000 -0.07357 -0.07330 0.00120 D5 -1.22238 0.00160 0.00000 -0.09942 -0.09931 -1.32170 D6 0.07048 0.00004 0.00000 -0.03092 -0.03088 0.03959 D7 -2.63192 -0.00176 0.00000 -0.05137 -0.05102 -2.68294 D8 2.35437 0.00059 0.00000 -0.07722 -0.07703 2.27734 D9 0.74656 0.00030 0.00000 0.12634 0.12686 0.87342 D10 -2.11674 0.00229 0.00000 0.06148 0.06119 -2.05555 D11 0.16110 0.00200 0.00000 0.05495 0.05508 0.21618 D12 1.42429 -0.00132 0.00000 -0.03205 -0.03163 1.39266 D13 -2.11933 -0.00171 0.00000 -0.00287 -0.00209 -2.12143 D14 -2.70996 -0.00005 0.00000 -0.01378 -0.01414 -2.72410 D15 0.61933 -0.00076 0.00000 -0.03470 -0.03481 0.58452 D16 0.01121 -0.00049 0.00000 0.01444 0.01452 0.02574 D17 -2.94268 -0.00120 0.00000 -0.00648 -0.00616 -2.94883 D18 2.98377 0.00082 0.00000 0.00417 0.00372 2.98749 D19 0.00303 -0.00014 0.00000 0.00857 0.00816 0.01119 D20 0.02756 0.00001 0.00000 -0.01731 -0.01743 0.01013 D21 -2.95318 -0.00094 0.00000 -0.01291 -0.01299 -2.96617 D22 -0.46165 -0.00057 0.00000 -0.08526 -0.08518 -0.54683 D23 2.95154 0.00243 0.00000 0.00577 0.00511 2.95665 D24 2.84279 -0.00142 0.00000 -0.08044 -0.08032 2.76247 D25 -0.02721 0.00158 0.00000 0.01058 0.00998 -0.01723 D26 1.64571 0.00420 0.00000 0.06175 0.06170 1.70741 D27 2.07073 0.00370 0.00000 0.03742 0.03810 2.10883 D28 -1.75694 0.00132 0.00000 -0.03046 -0.03130 -1.78824 D29 -1.33192 0.00081 0.00000 -0.05479 -0.05490 -1.38682 Item Value Threshold Converged? Maximum Force 0.010680 0.000450 NO RMS Force 0.002450 0.000300 NO Maximum Displacement 0.146862 0.001800 NO RMS Displacement 0.049983 0.001200 NO Predicted change in Energy=-2.655588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.377960 0.711178 -0.880085 2 1 0 1.339892 1.277909 -1.821571 3 1 0 1.820878 1.270745 -0.043769 4 6 0 1.395766 -0.663830 -0.862703 5 1 0 1.815722 -1.203603 -0.002496 6 1 0 1.372826 -1.225627 -1.809248 7 6 0 -0.551579 1.476932 -0.361261 8 1 0 -0.900545 1.107166 -1.336644 9 1 0 -0.371645 2.558852 -0.302425 10 6 0 -0.775429 0.740299 0.778559 11 1 0 -0.798247 1.245989 1.758403 12 6 0 -0.781655 -0.655841 0.764549 13 1 0 -0.819070 -1.173130 1.738274 14 6 0 -0.554101 -1.395841 -0.375113 15 1 0 -0.854403 -1.006550 -1.353972 16 1 0 -0.398660 -2.478730 -0.292417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099559 0.000000 3 H 1.099417 1.841733 0.000000 4 C 1.375233 2.166311 2.143351 0.000000 5 H 2.151321 3.113415 2.474698 1.098942 0.000000 6 H 2.148157 2.503783 3.090233 1.100949 1.860374 7 C 2.139785 2.397870 2.402472 2.937084 3.594175 8 H 2.357295 2.298666 3.017355 2.938383 3.807586 9 H 2.609350 2.622590 2.556028 3.717974 4.362407 10 C 2.718278 3.394744 2.774601 3.062582 3.332097 11 H 3.461722 4.169997 3.179348 3.915520 3.991754 12 C 3.039326 3.863725 3.337408 2.718304 2.763109 13 H 3.902994 4.831275 4.014665 3.453979 3.158060 14 C 2.902996 3.581675 3.586224 2.139058 2.406629 15 H 2.856326 3.201927 3.749645 2.328533 2.999147 16 H 3.698276 4.412847 4.364257 2.615158 2.571671 6 7 8 9 10 6 H 0.000000 7 C 3.619921 0.000000 8 H 3.291428 1.099944 0.000000 9 H 4.431250 1.098357 1.859230 0.000000 10 C 3.895717 1.375474 2.150426 2.153764 0.000000 11 H 4.852893 2.146429 3.099847 2.480446 1.102876 12 C 3.404538 2.422624 2.745422 3.411861 1.396225 13 H 4.170381 3.391524 3.829036 4.276954 2.141068 14 C 2.408062 2.872808 2.703629 3.959567 2.437836 15 H 2.283817 2.691628 2.114290 3.748453 2.757790 16 H 2.647491 3.959216 3.768415 5.037665 3.413371 11 12 13 14 15 11 H 0.000000 12 C 2.145921 0.000000 13 H 2.419292 1.103235 0.000000 14 C 3.404521 1.377756 2.141545 0.000000 15 H 3.842390 2.148586 3.096932 1.095396 0.000000 16 H 4.270722 2.141679 2.450519 1.097110 1.871341 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 1.395909 -0.805842 -0.233812 2 1 0 1.870986 -1.419286 0.545302 3 1 0 1.204486 -1.349260 -1.170173 4 6 0 1.525386 0.563085 -0.256987 5 1 0 1.401778 1.117406 -1.197797 6 1 0 2.118582 1.072079 0.518342 7 6 0 -0.526279 -1.399359 0.495303 8 1 0 -0.194626 -1.059448 1.487444 9 1 0 -0.515769 -2.486620 0.339932 10 6 0 -1.312993 -0.586734 -0.287416 11 1 0 -1.957421 -1.034689 -1.062261 12 6 0 -1.182250 0.803259 -0.271039 13 1 0 -1.741371 1.374737 -1.031253 14 6 0 -0.257881 1.460841 0.510842 15 1 0 0.045516 1.041129 1.476081 16 1 0 -0.083509 2.532448 0.353032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3437089 3.8507001 2.4252003 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0661017971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene+buta transition (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989246 -0.001834 0.003380 0.146213 Ang= -16.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112029853708 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010083744 0.000889922 0.000309964 2 1 -0.001564903 -0.002063551 -0.001322621 3 1 -0.001154438 0.000589585 0.001880246 4 6 0.005596977 0.002365720 -0.003644799 5 1 -0.000206896 -0.000187420 0.000179140 6 1 -0.001184323 -0.000563458 0.000943698 7 6 -0.006545555 -0.000894539 0.000645699 8 1 0.000704301 0.000984049 -0.001773392 9 1 0.000400968 -0.000479209 -0.000264246 10 6 0.000194239 0.007265219 0.000355664 11 1 0.000686508 0.000011380 0.000028913 12 6 -0.000655758 -0.010164016 0.002161476 13 1 0.000408392 -0.000226053 0.000376325 14 6 -0.005401746 0.004840687 0.006756714 15 1 -0.001734992 -0.001933861 -0.004216111 16 1 0.000373483 -0.000434455 -0.002416668 ------------------------------------------------------------------- Cartesian Forces: Max 0.010164016 RMS 0.003257837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007550793 RMS 0.002265822 Search for a saddle point. Step number 9 out of a maximum of 80 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 --- -0.07353 0.00459 0.00686 0.01102 0.01406 Eigenvalues --- 0.01671 0.02241 0.02358 0.02630 0.02785 Eigenvalues --- 0.02859 0.03271 0.04280 0.06115 0.07007 Eigenvalues --- 0.08531 0.09149 0.09619 0.10281 0.10557 Eigenvalues --- 0.11201 0.11934 0.12689 0.14973 0.17441 Eigenvalues --- 0.19899 0.24102 0.30583 0.35799 0.36153 Eigenvalues --- 0.38422 0.39643 0.40344 0.40737 0.41062 Eigenvalues --- 0.41471 0.42523 0.42759 0.57191 0.68346 Eigenvalues --- 0.72324 1.06355 Eigenvectors required to have negative eigenvalues: R7 D3 D15 D22 D7 1 -0.32665 -0.25655 0.25262 -0.24267 0.23810 R4 R13 D13 D1 D26 1 -0.22608 -0.22364 -0.20164 -0.19993 0.18445 RFO step: Lambda0=9.780112170D-04 Lambda=-1.80177491D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04554796 RMS(Int)= 0.00172381 Iteration 2 RMS(Cart)= 0.00212212 RMS(Int)= 0.00041893 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00041892 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07786 -0.00095 0.00000 -0.00296 -0.00297 2.07489 R2 2.07760 0.00127 0.00000 -0.00185 -0.00185 2.07574 R3 2.59881 -0.00131 0.00000 0.01951 0.01960 2.61841 R4 4.34385 0.00413 0.00000 0.02817 0.02821 4.37206 R5 2.07670 0.00015 0.00000 0.00040 0.00040 2.07710 R6 2.08049 -0.00180 0.00000 -0.00070 -0.00081 2.07968 R7 4.40029 0.00755 0.00000 0.11234 0.11183 4.51212 R8 4.31579 0.00034 0.00000 0.11076 0.11132 4.42711 R9 2.07859 0.00044 0.00000 0.00249 0.00256 2.08115 R10 2.07559 -0.00042 0.00000 0.00286 0.00286 2.07845 R11 2.59927 0.00190 0.00000 0.01858 0.01859 2.61786 R12 2.08413 0.00002 0.00000 -0.00063 -0.00063 2.08350 R13 2.63848 0.00752 0.00000 -0.01892 -0.01901 2.61947 R14 2.08481 0.00042 0.00000 -0.00148 -0.00148 2.08334 R15 2.60358 -0.00096 0.00000 0.01044 0.01033 2.61392 R16 2.07000 0.00217 0.00000 -0.01021 -0.01022 2.05978 R17 2.07324 0.00030 0.00000 0.00223 0.00223 2.07546 A1 1.98553 0.00122 0.00000 0.04021 0.04004 2.02558 A2 2.12540 -0.00150 0.00000 -0.06592 -0.06545 2.05995 A3 2.08754 0.00125 0.00000 0.03540 0.03524 2.12278 A4 1.38455 0.00332 0.00000 0.01024 0.01117 1.39572 A5 2.10126 -0.00077 0.00000 -0.00296 -0.00411 2.09716 A6 2.09331 0.00196 0.00000 -0.02691 -0.02762 2.06570 A7 1.70316 0.00127 0.00000 0.03333 0.03412 1.73728 A8 2.01563 -0.00048 0.00000 0.00591 0.00565 2.02127 A9 2.05120 0.00021 0.00000 0.00932 0.00881 2.06001 A10 2.01597 -0.00120 0.00000 -0.02770 -0.02733 1.98864 A11 2.09806 0.00292 0.00000 0.05019 0.04955 2.14761 A12 2.10575 -0.00109 0.00000 -0.02490 -0.02459 2.08117 A13 1.42314 0.00550 0.00000 -0.00676 -0.00592 1.41722 A14 2.08753 -0.00011 0.00000 -0.01164 -0.01147 2.07606 A15 2.12695 0.00003 0.00000 -0.00317 -0.00382 2.12313 A16 2.05705 0.00014 0.00000 0.01042 0.01051 2.06755 A17 2.04896 0.00193 0.00000 0.02715 0.02725 2.07621 A18 2.14675 -0.00336 0.00000 -0.03700 -0.03787 2.10889 A19 2.07584 0.00151 0.00000 0.00448 0.00455 2.08039 A20 2.09789 0.00146 0.00000 -0.01467 -0.01525 2.08264 A21 2.08426 0.00104 0.00000 0.01615 0.01581 2.10007 A22 2.04540 -0.00246 0.00000 -0.01663 -0.01672 2.02868 A23 1.15803 0.00566 0.00000 -0.08031 -0.08056 1.07747 A24 1.44717 0.00419 0.00000 -0.06928 -0.07008 1.37709 D1 -1.96401 -0.00054 0.00000 -0.00143 -0.00142 -1.96543 D2 1.61055 -0.00325 0.00000 -0.03588 -0.03559 1.57496 D3 2.72374 0.00196 0.00000 -0.06080 -0.06085 2.66289 D4 0.00120 0.00014 0.00000 0.00333 0.00268 0.00388 D5 -1.32170 0.00283 0.00000 -0.02199 -0.02185 -1.34355 D6 0.03959 -0.00084 0.00000 -0.09631 -0.09619 -0.05659 D7 -2.68294 -0.00266 0.00000 -0.03217 -0.03266 -2.71560 D8 2.27734 0.00003 0.00000 -0.05750 -0.05719 2.22015 D9 0.87342 -0.00193 0.00000 -0.07509 -0.07555 0.79787 D10 -2.05555 0.00054 0.00000 -0.00096 -0.00059 -2.05614 D11 0.21618 0.00070 0.00000 0.02743 0.02809 0.24428 D12 1.39266 -0.00136 0.00000 0.00733 0.00723 1.39989 D13 -2.12143 0.00015 0.00000 -0.00568 -0.00601 -2.12744 D14 -2.72410 -0.00144 0.00000 0.01244 0.01273 -2.71138 D15 0.58452 -0.00184 0.00000 0.04267 0.04258 0.62710 D16 0.02574 0.00019 0.00000 -0.00068 -0.00060 0.02514 D17 -2.94883 -0.00021 0.00000 0.02955 0.02926 -2.91957 D18 2.98749 0.00075 0.00000 -0.07234 -0.07228 2.91521 D19 0.01119 -0.00002 0.00000 -0.03529 -0.03495 -0.02376 D20 0.01013 0.00038 0.00000 -0.04061 -0.04055 -0.03042 D21 -2.96617 -0.00039 0.00000 -0.00356 -0.00322 -2.96939 D22 -0.54683 0.00168 0.00000 -0.08539 -0.08512 -0.63195 D23 2.95665 0.00207 0.00000 -0.03459 -0.03422 2.92243 D24 2.76247 0.00087 0.00000 -0.04975 -0.04973 2.71274 D25 -0.01723 0.00125 0.00000 0.00105 0.00117 -0.01606 D26 1.70741 0.00228 0.00000 0.06499 0.06402 1.77143 D27 2.10883 0.00163 0.00000 0.04841 0.04839 2.15722 D28 -1.78824 0.00259 0.00000 0.02192 0.02174 -1.76650 D29 -1.38682 0.00194 0.00000 0.00534 0.00611 -1.38071 Item Value Threshold Converged? Maximum Force 0.007551 0.000450 NO RMS Force 0.002266 0.000300 NO Maximum Displacement 0.178944 0.001800 NO RMS Displacement 0.045628 0.001200 NO Predicted change in Energy=-4.908113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.397431 0.722440 -0.841078 2 1 0 1.381231 1.245501 -1.806335 3 1 0 1.817075 1.283612 0.004822 4 6 0 1.367241 -0.662802 -0.850622 5 1 0 1.816582 -1.230641 -0.023708 6 1 0 1.332187 -1.178165 -1.822381 7 6 0 -0.552034 1.445755 -0.389156 8 1 0 -0.889264 1.111037 -1.382685 9 1 0 -0.362032 2.527081 -0.323215 10 6 0 -0.793024 0.728987 0.771555 11 1 0 -0.812602 1.264495 1.735114 12 6 0 -0.780780 -0.657046 0.786205 13 1 0 -0.761588 -1.180451 1.756301 14 6 0 -0.552996 -1.376253 -0.373176 15 1 0 -0.949096 -1.004883 -1.318302 16 1 0 -0.340624 -2.452747 -0.325258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097987 0.000000 3 H 1.098437 1.863251 0.000000 4 C 1.385604 2.134292 2.173169 0.000000 5 H 2.158312 3.081975 2.514415 1.099153 0.000000 6 H 2.139979 2.424215 3.103890 1.100519 1.863496 7 C 2.127871 2.405413 2.407111 2.888352 3.592630 8 H 2.381873 2.313592 3.046182 2.919145 3.827777 9 H 2.573057 2.623177 2.530282 3.666591 4.353910 10 C 2.720059 3.411699 2.776347 3.038960 3.358962 11 H 3.437272 4.165949 3.147932 3.892585 4.028867 12 C 3.048875 3.874951 3.335501 2.700598 2.780514 13 H 3.876692 4.813449 3.973510 3.405278 3.133354 14 C 2.903035 3.559322 3.582597 2.103396 2.399631 15 H 2.952555 3.276100 3.826170 2.387710 3.062012 16 H 3.656326 4.339978 4.327239 2.529173 2.497601 6 7 8 9 10 6 H 0.000000 7 C 3.534032 0.000000 8 H 3.220034 1.101299 0.000000 9 H 4.341281 1.099869 1.845434 0.000000 10 C 3.857752 1.385309 2.189971 2.148817 0.000000 11 H 4.818971 2.147853 3.122515 2.456391 1.102542 12 C 3.397192 2.419829 2.800352 3.397768 1.386165 13 H 4.146187 3.397625 3.888502 4.269639 2.148643 14 C 2.386073 2.822054 2.705328 3.908322 2.408332 15 H 2.342728 2.650774 2.117745 3.716129 2.719958 16 H 2.581518 3.904753 3.757621 4.979874 3.395747 11 12 13 14 15 11 H 0.000000 12 C 2.143306 0.000000 13 H 2.445569 1.102455 0.000000 14 C 3.389076 1.383224 2.148609 0.000000 15 H 3.806844 2.139690 3.085315 1.089989 0.000000 16 H 4.276188 2.157227 2.475648 1.098288 1.858140 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 1.465430 -0.680358 -0.268516 2 1 0 2.024024 -1.204046 0.518439 3 1 0 1.307789 -1.238586 -1.201304 4 6 0 1.440584 0.704678 -0.237585 5 1 0 1.313153 1.275605 -1.168144 6 1 0 1.983218 1.219281 0.569803 7 6 0 -0.372131 -1.414832 0.513627 8 1 0 -0.059864 -1.082654 1.516128 9 1 0 -0.252843 -2.494988 0.344079 10 6 0 -1.254547 -0.698838 -0.278695 11 1 0 -1.836371 -1.233909 -1.047315 12 6 0 -1.259403 0.687252 -0.292327 13 1 0 -1.818437 1.211304 -1.084953 14 6 0 -0.394755 1.407131 0.512327 15 1 0 -0.155468 1.032915 1.507706 16 1 0 -0.256271 2.484877 0.352574 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3925394 3.8609685 2.4615434 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2891446446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene+buta transition (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998850 -0.000429 0.000326 -0.047935 Ang= -5.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112418268981 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007009927 0.000117719 0.000487497 2 1 0.000355998 0.003370290 -0.000629947 3 1 0.000906095 -0.001374480 -0.000252502 4 6 -0.000655104 -0.000430225 0.000647849 5 1 -0.000466584 -0.000239835 0.000199871 6 1 0.000448087 -0.001799609 0.000255890 7 6 0.004419467 0.001357896 -0.000913192 8 1 -0.000514438 -0.001767085 0.002253648 9 1 -0.000718113 0.000203956 0.000021247 10 6 0.000427102 0.009915338 -0.000468626 11 1 -0.000422251 0.000172522 0.000163530 12 6 0.001406357 -0.008488529 0.003715636 13 1 -0.001225375 0.000564304 0.000338691 14 6 0.006246917 -0.001383923 0.002751182 15 1 -0.001452323 0.000349986 -0.008253576 16 1 -0.001745908 -0.000568327 -0.000317196 ------------------------------------------------------------------- Cartesian Forces: Max 0.009915338 RMS 0.002926858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009410732 RMS 0.002256353 Search for a saddle point. Step number 10 out of a maximum of 80 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 --- -0.07571 0.00312 0.00903 0.01029 0.01383 Eigenvalues --- 0.01591 0.02250 0.02566 0.02693 0.02838 Eigenvalues --- 0.02915 0.03401 0.04566 0.06114 0.07054 Eigenvalues --- 0.08451 0.09502 0.09866 0.10293 0.10574 Eigenvalues --- 0.11164 0.11765 0.12928 0.14990 0.17250 Eigenvalues --- 0.19869 0.24046 0.30494 0.35762 0.36175 Eigenvalues --- 0.38405 0.39708 0.40366 0.40733 0.41056 Eigenvalues --- 0.41466 0.42509 0.42803 0.57750 0.68645 Eigenvalues --- 0.72309 1.06115 Eigenvectors required to have negative eigenvalues: R7 D3 D15 D22 D7 1 0.31433 0.26415 -0.26100 0.24850 -0.23473 D13 R4 D1 R13 A23 1 0.21687 0.21530 0.20167 0.20105 0.19454 RFO step: Lambda0=4.987421744D-06 Lambda=-1.93669843D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02901354 RMS(Int)= 0.00125195 Iteration 2 RMS(Cart)= 0.00145053 RMS(Int)= 0.00040736 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00040736 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07489 0.00198 0.00000 0.00346 0.00385 2.07874 R2 2.07574 -0.00055 0.00000 0.00397 0.00397 2.07972 R3 2.61841 0.00250 0.00000 -0.00047 -0.00027 2.61814 R4 4.37206 -0.00245 0.00000 0.10976 0.10958 4.48164 R5 2.07710 0.00008 0.00000 0.00251 0.00251 2.07961 R6 2.07968 0.00148 0.00000 -0.00190 -0.00208 2.07760 R7 4.51212 -0.00329 0.00000 0.06675 0.06694 4.57906 R8 4.42711 -0.00066 0.00000 0.04842 0.04838 4.47549 R9 2.08115 -0.00006 0.00000 -0.00726 -0.00744 2.07371 R10 2.07845 0.00008 0.00000 -0.00134 -0.00134 2.07711 R11 2.61786 -0.00104 0.00000 -0.00244 -0.00284 2.61501 R12 2.08350 0.00023 0.00000 -0.00170 -0.00170 2.08180 R13 2.61947 0.00941 0.00000 0.03866 0.03845 2.65793 R14 2.08334 0.00001 0.00000 -0.00261 -0.00261 2.08073 R15 2.61392 0.00459 0.00000 0.00101 0.00120 2.61511 R16 2.05978 0.00828 0.00000 0.02949 0.02981 2.08959 R17 2.07546 0.00021 0.00000 0.00260 0.00260 2.07806 A1 2.02558 0.00031 0.00000 -0.01051 -0.01115 2.01443 A2 2.05995 0.00221 0.00000 0.03820 0.03838 2.09833 A3 2.12278 -0.00303 0.00000 -0.04733 -0.04794 2.07484 A4 1.39572 -0.00405 0.00000 -0.05237 -0.05191 1.34381 A5 2.09716 -0.00049 0.00000 -0.00645 -0.00668 2.09048 A6 2.06570 0.00206 0.00000 0.04797 0.04794 2.11363 A7 1.73728 -0.00091 0.00000 0.00067 0.00170 1.73898 A8 2.02127 -0.00135 0.00000 -0.03359 -0.03365 1.98762 A9 2.06001 0.00022 0.00000 -0.00140 -0.00183 2.05818 A10 1.98864 0.00098 0.00000 0.01964 0.01946 2.00810 A11 2.14761 -0.00239 0.00000 -0.04211 -0.04291 2.10470 A12 2.08117 0.00074 0.00000 0.00594 0.00583 2.08700 A13 1.41722 -0.00309 0.00000 -0.06317 -0.06451 1.35271 A14 2.07606 0.00043 0.00000 0.01190 0.01229 2.08835 A15 2.12313 -0.00069 0.00000 -0.01402 -0.01492 2.10821 A16 2.06755 0.00038 0.00000 0.00160 0.00210 2.06965 A17 2.07621 -0.00063 0.00000 -0.00566 -0.00556 2.07065 A18 2.10889 -0.00028 0.00000 -0.00660 -0.00693 2.10196 A19 2.08039 0.00095 0.00000 0.01497 0.01513 2.09552 A20 2.08264 0.00347 0.00000 0.04806 0.04781 2.13045 A21 2.10007 -0.00070 0.00000 0.00062 0.00074 2.10081 A22 2.02868 -0.00268 0.00000 -0.05039 -0.05021 1.97847 A23 1.07747 -0.00288 0.00000 -0.01075 -0.01006 1.06740 A24 1.37709 -0.00268 0.00000 -0.01671 -0.01608 1.36101 D1 -1.96543 0.00159 0.00000 -0.04618 -0.04608 -2.01151 D2 1.57496 0.00362 0.00000 0.01495 0.01583 1.59080 D3 2.66289 0.00014 0.00000 -0.04103 -0.04115 2.62174 D4 0.00388 -0.00001 0.00000 -0.05021 -0.05011 -0.04623 D5 -1.34355 -0.00075 0.00000 -0.04695 -0.04685 -1.39040 D6 -0.05659 0.00140 0.00000 0.01334 0.01314 -0.04346 D7 -2.71560 0.00125 0.00000 0.00416 0.00418 -2.71143 D8 2.22015 0.00051 0.00000 0.00742 0.00744 2.22759 D9 0.79787 0.00376 0.00000 0.06433 0.06336 0.86123 D10 -2.05614 0.00118 0.00000 0.04302 0.04266 -2.01348 D11 0.24428 -0.00011 0.00000 0.03402 0.03397 0.27824 D12 1.39989 0.00002 0.00000 -0.01923 -0.01910 1.38078 D13 -2.12744 -0.00165 0.00000 -0.06300 -0.06253 -2.18997 D14 -2.71138 0.00131 0.00000 0.04210 0.04148 -2.66989 D15 0.62710 0.00056 0.00000 0.04493 0.04435 0.67145 D16 0.02514 -0.00044 0.00000 -0.00180 -0.00173 0.02341 D17 -2.91957 -0.00119 0.00000 0.00103 0.00114 -2.91843 D18 2.91521 0.00099 0.00000 -0.00767 -0.00784 2.90738 D19 -0.02376 0.00067 0.00000 -0.02473 -0.02507 -0.04883 D20 -0.03042 0.00024 0.00000 -0.00599 -0.00614 -0.03656 D21 -2.96939 -0.00008 0.00000 -0.02305 -0.02337 -2.99276 D22 -0.63195 -0.00048 0.00000 -0.00780 -0.00767 -0.63962 D23 2.92243 -0.00011 0.00000 0.00847 0.00871 2.93115 D24 2.71274 -0.00062 0.00000 -0.02253 -0.02274 2.69000 D25 -0.01606 -0.00025 0.00000 -0.00626 -0.00635 -0.02241 D26 1.77143 -0.00210 0.00000 0.00068 0.00120 1.77263 D27 2.15722 -0.00107 0.00000 -0.00155 -0.00102 2.15620 D28 -1.76650 -0.00207 0.00000 -0.00432 -0.00427 -1.77077 D29 -1.38071 -0.00104 0.00000 -0.00655 -0.00649 -1.38720 Item Value Threshold Converged? Maximum Force 0.009411 0.000450 NO RMS Force 0.002256 0.000300 NO Maximum Displacement 0.105264 0.001800 NO RMS Displacement 0.029343 0.001200 NO Predicted change in Energy=-1.037810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.377626 0.734183 -0.843318 2 1 0 1.401016 1.301204 -1.785652 3 1 0 1.803283 1.251395 0.029890 4 6 0 1.371013 -0.651123 -0.862892 5 1 0 1.824688 -1.211599 -0.031562 6 1 0 1.345335 -1.205578 -1.811912 7 6 0 -0.534716 1.442036 -0.394411 8 1 0 -0.920358 1.077433 -1.354902 9 1 0 -0.340377 2.523006 -0.350947 10 6 0 -0.784495 0.745409 0.774879 11 1 0 -0.808270 1.283900 1.735648 12 6 0 -0.771676 -0.660944 0.791864 13 1 0 -0.750487 -1.176812 1.764383 14 6 0 -0.565262 -1.374222 -0.375909 15 1 0 -0.971158 -1.038742 -1.348231 16 1 0 -0.358452 -2.453628 -0.338846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100024 0.000000 3 H 1.100539 1.860240 0.000000 4 C 1.385460 2.159622 2.145575 0.000000 5 H 2.155198 3.093623 2.463853 1.100483 0.000000 6 H 2.168384 2.507538 3.104620 1.099417 1.843762 7 C 2.087971 2.387979 2.383823 2.869249 3.569345 8 H 2.379132 2.371581 3.060414 2.912106 3.811322 9 H 2.528606 2.565858 2.521370 3.642257 4.328601 10 C 2.700640 3.411992 2.740005 3.046114 3.359771 11 H 3.425112 4.157017 3.119435 3.904612 4.035222 12 C 3.039687 3.900539 3.296674 2.707292 2.778913 13 H 3.870513 4.834488 3.927645 3.417555 3.139770 14 C 2.904936 3.607150 3.559290 2.123484 2.420100 15 H 2.985798 3.360639 3.852463 2.423132 3.095199 16 H 3.664778 4.391781 4.305376 2.552391 2.530447 6 7 8 9 10 6 H 0.000000 7 C 3.543128 0.000000 8 H 3.248747 1.097360 0.000000 9 H 4.344926 1.099160 1.853102 0.000000 10 C 3.877372 1.383806 2.159784 2.150483 0.000000 11 H 4.839493 2.153367 3.099466 2.471474 1.101641 12 C 3.399706 2.426092 2.766345 3.410217 1.406514 13 H 4.145259 3.400781 3.852326 4.281526 2.162222 14 C 2.396022 2.816484 2.663669 3.903791 2.421820 15 H 2.368327 2.693420 2.116795 3.752134 2.779503 16 H 2.574964 3.900045 3.717055 4.976681 3.414049 11 12 13 14 15 11 H 0.000000 12 C 2.162056 0.000000 13 H 2.461558 1.101073 0.000000 14 C 3.403430 1.383859 2.157343 0.000000 15 H 3.864131 2.182323 3.123480 1.105762 0.000000 16 H 4.298252 2.159392 2.491490 1.099664 1.842870 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 1.481863 -0.615188 -0.256306 2 1 0 2.090303 -1.146007 0.490745 3 1 0 1.335853 -1.145307 -1.209637 4 6 0 1.410828 0.768380 -0.242334 5 1 0 1.251998 1.316975 -1.183014 6 1 0 1.921194 1.355438 0.534587 7 6 0 -0.281783 -1.419526 0.519719 8 1 0 -0.043404 -1.036898 1.520204 9 1 0 -0.090964 -2.492129 0.373894 10 6 0 -1.213839 -0.777188 -0.276265 11 1 0 -1.771809 -1.350836 -1.033372 12 6 0 -1.292075 0.626888 -0.303338 13 1 0 -1.879697 1.107428 -1.100923 14 6 0 -0.474461 1.390347 0.511341 15 1 0 -0.206290 1.073559 1.536251 16 1 0 -0.390391 2.475498 0.354369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761686 3.8707568 2.4651867 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2098257534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene+buta transition (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999662 0.003824 -0.000480 -0.025721 Ang= 2.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112186878323 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004271359 0.002576709 0.001874308 2 1 -0.000720781 -0.000193211 -0.000113216 3 1 0.001262051 0.000796771 -0.000641618 4 6 -0.004616133 -0.006057047 0.000693201 5 1 -0.001103227 0.000571188 0.000989078 6 1 -0.000222639 0.001732073 -0.001505768 7 6 0.003920922 0.000864216 -0.001405287 8 1 0.000161791 -0.000652420 -0.002809602 9 1 -0.001178878 0.000690786 -0.000279713 10 6 0.001306726 -0.015198922 0.004643835 11 1 0.000117137 -0.000674426 -0.000099829 12 6 -0.001061397 0.014960628 -0.001787505 13 1 -0.000775136 0.000242167 -0.000321168 14 6 0.005550584 -0.001038447 -0.004472435 15 1 0.002498356 0.001479184 0.003744526 16 1 -0.000868017 -0.000099247 0.001491193 ------------------------------------------------------------------- Cartesian Forces: Max 0.015198922 RMS 0.003784011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014573780 RMS 0.002371935 Search for a saddle point. Step number 11 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09530 0.00422 0.00911 0.01359 0.01533 Eigenvalues --- 0.01786 0.02245 0.02606 0.02725 0.02839 Eigenvalues --- 0.03048 0.03401 0.04864 0.06166 0.07148 Eigenvalues --- 0.08606 0.09405 0.09931 0.10407 0.10631 Eigenvalues --- 0.11262 0.11751 0.12862 0.14919 0.17187 Eigenvalues --- 0.19942 0.24068 0.31989 0.35967 0.36425 Eigenvalues --- 0.38527 0.39682 0.40364 0.40752 0.41061 Eigenvalues --- 0.41464 0.42693 0.42932 0.57707 0.68718 Eigenvalues --- 0.72318 1.06384 Eigenvectors required to have negative eigenvalues: D3 D15 D22 D13 D1 1 0.30623 -0.28417 0.26788 0.25856 0.24330 A23 R13 D24 D26 A13 1 0.22372 0.20187 0.19807 -0.19675 0.19501 RFO step: Lambda0=6.969670000D-04 Lambda=-1.72574935D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03250326 RMS(Int)= 0.00078833 Iteration 2 RMS(Cart)= 0.00084537 RMS(Int)= 0.00015556 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00015556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07874 0.00110 0.00000 0.00042 0.00055 2.07929 R2 2.07972 0.00035 0.00000 -0.00170 -0.00170 2.07801 R3 2.61814 0.00274 0.00000 0.00023 0.00026 2.61840 R4 4.48164 -0.00306 0.00000 -0.09462 -0.09473 4.38691 R5 2.07961 0.00000 0.00000 -0.00117 -0.00117 2.07845 R6 2.07760 0.00122 0.00000 0.00133 0.00128 2.07887 R7 4.57906 -0.00656 0.00000 -0.09768 -0.09753 4.48153 R8 4.47549 -0.00056 0.00000 -0.07984 -0.07991 4.39558 R9 2.07371 0.00218 0.00000 0.00335 0.00328 2.07699 R10 2.07711 0.00046 0.00000 0.00037 0.00037 2.07749 R11 2.61501 0.00321 0.00000 0.00016 0.00002 2.61504 R12 2.08180 -0.00042 0.00000 0.00065 0.00065 2.08245 R13 2.65793 -0.01457 0.00000 -0.01582 -0.01585 2.64207 R14 2.08073 -0.00041 0.00000 0.00136 0.00136 2.08208 R15 2.61511 -0.00008 0.00000 -0.00031 -0.00020 2.61492 R16 2.08959 -0.00140 0.00000 -0.00996 -0.00986 2.07973 R17 2.07806 -0.00002 0.00000 -0.00176 -0.00176 2.07630 A1 2.01443 -0.00062 0.00000 0.00390 0.00369 2.01812 A2 2.09833 -0.00129 0.00000 -0.01155 -0.01128 2.08705 A3 2.07484 0.00148 0.00000 0.01590 0.01573 2.09056 A4 1.34381 -0.00157 0.00000 0.03365 0.03345 1.37726 A5 2.09048 0.00091 0.00000 0.00184 0.00183 2.09231 A6 2.11363 -0.00328 0.00000 -0.01560 -0.01565 2.09799 A7 1.73898 -0.00144 0.00000 -0.02063 -0.02054 1.71844 A8 1.98762 0.00206 0.00000 0.01381 0.01382 2.00145 A9 2.05818 -0.00083 0.00000 0.01600 0.01592 2.07409 A10 2.00810 -0.00042 0.00000 -0.00593 -0.00588 2.00222 A11 2.10470 -0.00008 0.00000 0.01247 0.01221 2.11691 A12 2.08700 0.00031 0.00000 -0.00005 0.00008 2.08708 A13 1.35271 -0.00444 0.00000 0.04042 0.03997 1.39268 A14 2.08835 0.00084 0.00000 -0.00285 -0.00268 2.08566 A15 2.10821 -0.00056 0.00000 0.00531 0.00491 2.11312 A16 2.06965 -0.00019 0.00000 -0.00101 -0.00082 2.06882 A17 2.07065 -0.00095 0.00000 -0.00204 -0.00199 2.06867 A18 2.10196 0.00155 0.00000 0.00994 0.00982 2.11178 A19 2.09552 -0.00060 0.00000 -0.00760 -0.00753 2.08799 A20 2.13045 -0.00098 0.00000 -0.01369 -0.01384 2.11661 A21 2.10081 -0.00077 0.00000 -0.01002 -0.01003 2.09078 A22 1.97847 0.00140 0.00000 0.02898 0.02904 2.00751 A23 1.06740 -0.00445 0.00000 0.03230 0.03272 1.10012 A24 1.36101 -0.00276 0.00000 0.02722 0.02732 1.38832 D1 -2.01151 -0.00116 0.00000 0.02863 0.02859 -1.98293 D2 1.59080 -0.00060 0.00000 0.00556 0.00554 1.59634 D3 2.62174 -0.00020 0.00000 0.05735 0.05734 2.67908 D4 -0.04623 0.00000 0.00000 0.05355 0.05366 0.00743 D5 -1.39040 -0.00196 0.00000 0.06186 0.06184 -1.32857 D6 -0.04346 0.00096 0.00000 0.03692 0.03685 -0.00661 D7 -2.71143 0.00116 0.00000 0.03312 0.03316 -2.67826 D8 2.22759 -0.00080 0.00000 0.04143 0.04134 2.26893 D9 0.86123 -0.00141 0.00000 -0.04152 -0.04203 0.81920 D10 -2.01348 -0.00031 0.00000 -0.03978 -0.03964 -2.05312 D11 0.27824 -0.00090 0.00000 -0.04390 -0.04392 0.23432 D12 1.38078 0.00077 0.00000 0.01331 0.01351 1.39429 D13 -2.18997 0.00039 0.00000 0.02882 0.02919 -2.16078 D14 -2.66989 0.00005 0.00000 -0.02092 -0.02107 -2.69096 D15 0.67145 -0.00044 0.00000 -0.02922 -0.02932 0.64214 D16 0.02341 -0.00052 0.00000 -0.00593 -0.00588 0.01753 D17 -2.91843 -0.00102 0.00000 -0.01424 -0.01412 -2.93256 D18 2.90738 0.00052 0.00000 0.03930 0.03925 2.94662 D19 -0.04883 0.00057 0.00000 0.03835 0.03824 -0.01058 D20 -0.03656 -0.00008 0.00000 0.03130 0.03129 -0.00527 D21 -2.99276 -0.00004 0.00000 0.03035 0.03029 -2.96247 D22 -0.63962 -0.00093 0.00000 0.03131 0.03123 -0.60839 D23 2.93115 -0.00029 0.00000 0.00979 0.00989 2.94104 D24 2.69000 -0.00085 0.00000 0.02972 0.02960 2.71960 D25 -0.02241 -0.00021 0.00000 0.00820 0.00826 -0.01415 D26 1.77263 -0.00036 0.00000 -0.02342 -0.02343 1.74920 D27 2.15620 -0.00030 0.00000 -0.00987 -0.00972 2.14648 D28 -1.77077 -0.00140 0.00000 -0.01126 -0.01126 -1.78204 D29 -1.38720 -0.00134 0.00000 0.00229 0.00245 -1.38475 Item Value Threshold Converged? Maximum Force 0.014574 0.000450 NO RMS Force 0.002372 0.000300 NO Maximum Displacement 0.106858 0.001800 NO RMS Displacement 0.032399 0.001200 NO Predicted change in Energy=-5.609953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.375539 0.729622 -0.860138 2 1 0 1.354226 1.264229 -1.821611 3 1 0 1.815202 1.283111 -0.017791 4 6 0 1.374893 -0.655921 -0.847786 5 1 0 1.819283 -1.196531 0.000721 6 1 0 1.360271 -1.217831 -1.793433 7 6 0 -0.537786 1.448551 -0.379621 8 1 0 -0.913244 1.099664 -1.351896 9 1 0 -0.344307 2.529239 -0.322451 10 6 0 -0.778008 0.735207 0.781579 11 1 0 -0.789101 1.261882 1.749498 12 6 0 -0.781543 -0.662914 0.781915 13 1 0 -0.790196 -1.188828 1.750048 14 6 0 -0.557055 -1.376368 -0.382286 15 1 0 -0.914611 -1.008269 -1.355863 16 1 0 -0.375854 -2.458924 -0.332803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100313 0.000000 3 H 1.099637 1.861887 0.000000 4 C 1.385599 2.153076 2.154672 0.000000 5 H 2.155934 3.097178 2.479715 1.099866 0.000000 6 H 2.159594 2.482227 3.100739 1.100093 1.852063 7 C 2.099659 2.386005 2.386387 2.882070 3.563270 8 H 2.370081 2.321451 3.042680 2.927760 3.816908 9 H 2.546684 2.594753 2.511798 3.657440 4.320523 10 C 2.707957 3.406301 2.768380 3.037277 3.329755 11 H 3.432079 4.164934 3.147404 3.886737 3.988193 12 C 3.047704 3.879914 3.342099 2.702997 2.767545 13 H 3.896657 4.834541 4.002979 3.423499 3.141590 14 C 2.898009 3.563341 3.582358 2.113802 2.413714 15 H 2.917327 3.244810 3.806933 2.371523 3.057767 16 H 3.675906 4.367103 4.347733 2.565374 2.554115 6 7 8 9 10 6 H 0.000000 7 C 3.565260 0.000000 8 H 3.276372 1.099094 0.000000 9 H 4.371488 1.099358 1.851250 0.000000 10 C 3.875214 1.383818 2.168601 2.150705 0.000000 11 H 4.829196 2.152011 3.108113 2.469212 1.101988 12 C 3.395249 2.422162 2.770772 3.405971 1.398125 13 H 4.145071 3.399261 3.856734 4.279964 2.154064 14 C 2.385919 2.824986 2.682862 3.911854 2.421187 15 H 2.326042 2.670395 2.107937 3.729229 2.761707 16 H 2.586094 3.911109 3.740439 4.988273 3.406764 11 12 13 14 15 11 H 0.000000 12 C 2.154324 0.000000 13 H 2.450710 1.101791 0.000000 14 C 3.399810 1.383754 2.153224 0.000000 15 H 3.848714 2.169579 3.113642 1.100543 0.000000 16 H 4.283823 2.152401 2.474488 1.098731 1.855077 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 1.482134 -0.628875 -0.245390 2 1 0 2.060107 -1.136520 0.541332 3 1 0 1.358985 -1.190637 -1.182652 4 6 0 1.413035 0.754939 -0.258302 5 1 0 1.241663 1.286191 -1.205989 6 1 0 1.938510 1.342516 0.509053 7 6 0 -0.308062 -1.425875 0.508638 8 1 0 -0.047091 -1.062656 1.512617 9 1 0 -0.138915 -2.500526 0.350194 10 6 0 -1.222653 -0.754222 -0.283421 11 1 0 -1.783572 -1.308105 -1.053461 12 6 0 -1.287486 0.642398 -0.284988 13 1 0 -1.893096 1.140150 -1.059211 14 6 0 -0.446808 1.395693 0.515375 15 1 0 -0.138998 1.043276 1.511493 16 1 0 -0.378564 2.481965 0.365154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3808483 3.8751902 2.4616210 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2641971040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene+buta transition (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.001404 -0.001204 0.006192 Ang= -0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111626333373 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004266415 0.001776757 0.000860045 2 1 0.000489873 0.000399104 0.000096509 3 1 0.000883636 0.000140704 -0.000338591 4 6 -0.002454894 -0.003729887 0.000773628 5 1 -0.000332987 0.000247495 0.000440742 6 1 0.000053152 0.000581441 -0.000647677 7 6 0.003672680 0.000838614 -0.001424997 8 1 -0.000480719 -0.000646328 -0.000923694 9 1 -0.000723069 0.000361611 -0.000181770 10 6 0.000454621 -0.005481976 0.002100255 11 1 -0.000275871 -0.000295661 -0.000087103 12 6 -0.000343808 0.005195730 0.000859658 13 1 -0.000561803 0.000132862 -0.000114429 14 6 0.005015633 0.000949934 -0.001251494 15 1 -0.000577085 -0.000220766 0.000113612 16 1 -0.000552943 -0.000249633 -0.000274693 ------------------------------------------------------------------- Cartesian Forces: Max 0.005481976 RMS 0.001796995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004960281 RMS 0.001254229 Search for a saddle point. Step number 12 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10093 0.00455 0.00821 0.01259 0.01683 Eigenvalues --- 0.01906 0.02258 0.02613 0.02733 0.02840 Eigenvalues --- 0.03278 0.03346 0.04655 0.06219 0.07172 Eigenvalues --- 0.08749 0.09456 0.09876 0.10500 0.10694 Eigenvalues --- 0.11305 0.11852 0.12728 0.14996 0.17060 Eigenvalues --- 0.19952 0.24089 0.32732 0.36011 0.36685 Eigenvalues --- 0.38685 0.39616 0.40361 0.40769 0.41062 Eigenvalues --- 0.41468 0.42707 0.43250 0.57318 0.68655 Eigenvalues --- 0.72312 1.06558 Eigenvectors required to have negative eigenvalues: D15 D13 D7 R7 D1 1 0.31519 -0.29627 0.27042 -0.26860 -0.26046 D3 D14 A13 D22 R13 1 -0.24543 0.21407 -0.20959 -0.19127 -0.18896 RFO step: Lambda0=3.503676772D-04 Lambda=-2.80305386D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00940470 RMS(Int)= 0.00010625 Iteration 2 RMS(Cart)= 0.00012350 RMS(Int)= 0.00004109 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07929 0.00072 0.00000 -0.00039 -0.00037 2.07892 R2 2.07801 0.00016 0.00000 0.00030 0.00030 2.07832 R3 2.61840 0.00206 0.00000 -0.00526 -0.00527 2.61313 R4 4.38691 -0.00198 0.00000 -0.01411 -0.01414 4.37277 R5 2.07845 0.00008 0.00000 -0.00070 -0.00070 2.07774 R6 2.07887 0.00084 0.00000 0.00054 0.00054 2.07941 R7 4.48153 -0.00378 0.00000 -0.00555 -0.00554 4.47599 R8 4.39558 -0.00020 0.00000 -0.00560 -0.00559 4.38999 R9 2.07699 0.00094 0.00000 0.00444 0.00443 2.08141 R10 2.07749 0.00022 0.00000 -0.00074 -0.00074 2.07674 R11 2.61504 0.00190 0.00000 -0.00331 -0.00332 2.61171 R12 2.08245 -0.00022 0.00000 0.00000 0.00000 2.08246 R13 2.64207 -0.00496 0.00000 0.00241 0.00241 2.64449 R14 2.08208 -0.00016 0.00000 0.00024 0.00024 2.08232 R15 2.61492 0.00115 0.00000 -0.00410 -0.00408 2.61084 R16 2.07973 0.00070 0.00000 -0.00056 -0.00055 2.07917 R17 2.07630 0.00014 0.00000 -0.00035 -0.00035 2.07596 A1 2.01812 -0.00018 0.00000 -0.01062 -0.01069 2.00743 A2 2.08705 -0.00053 0.00000 0.00858 0.00864 2.09569 A3 2.09056 0.00028 0.00000 0.00535 0.00532 2.09588 A4 1.37726 -0.00178 0.00000 0.00212 0.00211 1.37937 A5 2.09231 0.00038 0.00000 0.00258 0.00251 2.09481 A6 2.09799 -0.00160 0.00000 -0.00596 -0.00598 2.09201 A7 1.71844 -0.00076 0.00000 -0.00321 -0.00320 1.71524 A8 2.00145 0.00099 0.00000 0.01010 0.01009 2.01154 A9 2.07409 -0.00040 0.00000 -0.01156 -0.01160 2.06250 A10 2.00222 -0.00013 0.00000 -0.00213 -0.00219 2.00003 A11 2.11691 -0.00046 0.00000 0.00312 0.00295 2.11986 A12 2.08708 0.00035 0.00000 0.00776 0.00773 2.09481 A13 1.39268 -0.00363 0.00000 0.01418 0.01419 1.40687 A14 2.08566 0.00047 0.00000 0.00153 0.00153 2.08719 A15 2.11312 -0.00046 0.00000 0.00504 0.00494 2.11806 A16 2.06882 0.00002 0.00000 -0.00404 -0.00405 2.06478 A17 2.06867 -0.00018 0.00000 -0.00429 -0.00430 2.06437 A18 2.11178 -0.00002 0.00000 0.00463 0.00458 2.11635 A19 2.08799 0.00020 0.00000 0.00175 0.00174 2.08973 A20 2.11661 0.00058 0.00000 -0.00491 -0.00494 2.11167 A21 2.09078 0.00018 0.00000 0.01097 0.01096 2.10174 A22 2.00751 -0.00095 0.00000 -0.00211 -0.00211 2.00540 A23 1.10012 -0.00393 0.00000 0.00703 0.00701 1.10714 A24 1.38832 -0.00282 0.00000 0.00857 0.00857 1.39689 D1 -1.98293 -0.00064 0.00000 0.00665 0.00658 -1.97635 D2 1.59634 0.00031 0.00000 -0.00233 -0.00234 1.59400 D3 2.67908 -0.00054 0.00000 0.01437 0.01439 2.69347 D4 0.00743 -0.00024 0.00000 -0.00451 -0.00451 0.00292 D5 -1.32857 -0.00149 0.00000 -0.00219 -0.00221 -1.33078 D6 -0.00661 0.00058 0.00000 0.00897 0.00896 0.00235 D7 -2.67826 0.00087 0.00000 -0.00992 -0.00994 -2.68820 D8 2.26893 -0.00038 0.00000 -0.00760 -0.00764 2.26128 D9 0.81920 0.00010 0.00000 0.02068 0.02056 0.83976 D10 -2.05312 0.00004 0.00000 -0.00075 -0.00074 -2.05386 D11 0.23432 -0.00038 0.00000 -0.00790 -0.00785 0.22648 D12 1.39429 0.00051 0.00000 0.00368 0.00375 1.39805 D13 -2.16078 -0.00002 0.00000 0.02776 0.02777 -2.13301 D14 -2.69096 0.00032 0.00000 -0.02765 -0.02765 -2.71861 D15 0.64214 0.00011 0.00000 -0.04258 -0.04262 0.59952 D16 0.01753 -0.00036 0.00000 -0.00476 -0.00470 0.01283 D17 -2.93256 -0.00057 0.00000 -0.01970 -0.01967 -2.95223 D18 2.94662 0.00003 0.00000 0.02655 0.02656 2.97318 D19 -0.01058 0.00001 0.00000 0.01343 0.01346 0.00287 D20 -0.00527 -0.00023 0.00000 0.01117 0.01119 0.00593 D21 -2.96247 -0.00024 0.00000 -0.00195 -0.00191 -2.96438 D22 -0.60839 -0.00100 0.00000 0.00964 0.00971 -0.59868 D23 2.94104 -0.00025 0.00000 -0.00121 -0.00119 2.93985 D24 2.71960 -0.00097 0.00000 -0.00300 -0.00296 2.71664 D25 -0.01415 -0.00023 0.00000 -0.01385 -0.01386 -0.02801 D26 1.74920 -0.00032 0.00000 -0.00718 -0.00716 1.74204 D27 2.14648 -0.00015 0.00000 -0.00853 -0.00850 2.13798 D28 -1.78204 -0.00080 0.00000 0.00612 0.00612 -1.77592 D29 -1.38475 -0.00063 0.00000 0.00477 0.00477 -1.37998 Item Value Threshold Converged? Maximum Force 0.004960 0.000450 NO RMS Force 0.001254 0.000300 NO Maximum Displacement 0.047225 0.001800 NO RMS Displacement 0.009409 0.001200 NO Predicted change in Energy= 3.508195D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.379832 0.722507 -0.860611 2 1 0 1.357596 1.266568 -1.816517 3 1 0 1.814057 1.280226 -0.018025 4 6 0 1.379833 -0.660263 -0.850124 5 1 0 1.812218 -1.203962 0.002123 6 1 0 1.360335 -1.215393 -1.800009 7 6 0 -0.547187 1.456277 -0.377216 8 1 0 -0.903362 1.095045 -1.354873 9 1 0 -0.369297 2.539588 -0.327031 10 6 0 -0.770040 0.737650 0.782095 11 1 0 -0.780001 1.259780 1.752487 12 6 0 -0.776518 -0.661738 0.781501 13 1 0 -0.797065 -1.184123 1.751508 14 6 0 -0.556823 -1.379173 -0.378596 15 1 0 -0.909293 -1.005026 -1.351393 16 1 0 -0.376577 -2.462044 -0.337237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100115 0.000000 3 H 1.099797 1.855564 0.000000 4 C 1.382810 2.155710 2.155559 0.000000 5 H 2.154658 3.101234 2.484270 1.099495 0.000000 6 H 2.153673 2.482018 3.099911 1.100378 1.857958 7 C 2.117898 2.394947 2.394887 2.901170 3.575970 8 H 2.365598 2.313971 3.034109 2.923843 3.808050 9 H 2.577973 2.611763 2.539393 3.684037 4.345287 10 C 2.705672 3.399907 2.759011 3.039778 3.323593 11 H 3.432466 4.160187 3.140743 3.889092 3.981633 12 C 3.043437 3.875887 3.334898 2.704080 2.757352 13 H 3.898370 4.835210 4.002777 3.432463 3.141512 14 C 2.898281 3.568272 3.580990 2.118917 2.405827 15 H 2.909524 3.242725 3.796957 2.368592 3.046014 16 H 3.674270 4.370146 4.348030 2.567965 2.547305 6 7 8 9 10 6 H 0.000000 7 C 3.577821 0.000000 8 H 3.265057 1.101437 0.000000 9 H 4.388756 1.098966 1.851591 0.000000 10 C 3.875582 1.382060 2.170746 2.153540 0.000000 11 H 4.829881 2.151383 3.114169 2.476082 1.101990 12 C 3.396597 2.425119 2.768839 3.412207 1.399403 13 H 4.155554 3.400826 3.854285 4.285947 2.152604 14 C 2.392224 2.835467 2.682343 3.923585 2.423552 15 H 2.323085 2.671733 2.100082 3.728968 2.758275 16 H 2.590503 3.922238 3.737107 5.001648 3.412588 11 12 13 14 15 11 H 0.000000 12 C 2.152919 0.000000 13 H 2.443964 1.101918 0.000000 14 C 3.399324 1.381595 2.152465 0.000000 15 H 3.844494 2.164419 3.110091 1.100252 0.000000 16 H 4.287386 2.156995 2.484501 1.098548 1.853429 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 1.453027 -0.692167 -0.247686 2 1 0 2.001717 -1.238089 0.534081 3 1 0 1.298577 -1.249635 -1.183061 4 6 0 1.452209 0.690614 -0.256635 5 1 0 1.294851 1.234581 -1.199094 6 1 0 2.003828 1.243877 0.518251 7 6 0 -0.386313 -1.418447 0.510495 8 1 0 -0.089541 -1.058001 1.508077 9 1 0 -0.277434 -2.502248 0.364732 10 6 0 -1.252326 -0.696719 -0.289017 11 1 0 -1.839694 -1.216841 -1.062873 12 6 0 -1.251693 0.702678 -0.285211 13 1 0 -1.843247 1.227099 -1.052850 14 6 0 -0.382121 1.417011 0.516274 15 1 0 -0.088146 1.042081 1.508020 16 1 0 -0.257606 2.499350 0.375390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3638237 3.8702392 2.4557088 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2025742163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene+buta transition (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999716 -0.000948 0.000534 0.023796 Ang= -2.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111690521714 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000773938 0.000611983 0.000264384 2 1 -0.000307812 -0.000157877 -0.000197873 3 1 0.000129547 -0.000231994 0.000155711 4 6 0.000424487 0.000144645 -0.000665808 5 1 -0.000155795 -0.000031070 0.000130843 6 1 -0.000205060 -0.000108671 0.000096694 7 6 -0.000010023 -0.000918292 -0.000108827 8 1 -0.000120781 -0.000102629 0.000616918 9 1 0.000029635 -0.000063097 0.000130888 10 6 -0.000572325 -0.001633006 -0.000487600 11 1 0.000026084 -0.000100231 -0.000088540 12 6 -0.000527613 0.001712990 0.000376785 13 1 0.000301322 -0.000001307 -0.000109913 14 6 0.001087095 0.001156284 0.000011123 15 1 -0.000191014 -0.000194619 -0.000532219 16 1 -0.000681687 -0.000083108 0.000407435 ------------------------------------------------------------------- Cartesian Forces: Max 0.001712990 RMS 0.000531355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002393802 RMS 0.000414550 Search for a saddle point. Step number 13 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10524 0.00406 0.00518 0.01051 0.01701 Eigenvalues --- 0.02016 0.02443 0.02646 0.02841 0.03039 Eigenvalues --- 0.03125 0.03405 0.04626 0.06255 0.07181 Eigenvalues --- 0.08907 0.09506 0.09934 0.10524 0.10694 Eigenvalues --- 0.11395 0.11872 0.12720 0.15047 0.16656 Eigenvalues --- 0.19954 0.24072 0.32873 0.36060 0.36867 Eigenvalues --- 0.38699 0.39515 0.40379 0.40769 0.41063 Eigenvalues --- 0.41475 0.42626 0.43337 0.58174 0.68734 Eigenvalues --- 0.72354 1.06688 Eigenvectors required to have negative eigenvalues: D15 D7 D13 D3 R7 1 -0.29534 -0.28564 0.27477 0.25992 0.25732 D1 D22 A13 D14 A23 1 0.25520 0.21006 0.20711 -0.20130 0.19336 RFO step: Lambda0=6.360661618D-07 Lambda=-1.09865650D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01378818 RMS(Int)= 0.00015122 Iteration 2 RMS(Cart)= 0.00018645 RMS(Int)= 0.00005371 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07892 -0.00026 0.00000 0.00118 0.00120 2.08011 R2 2.07832 0.00005 0.00000 0.00108 0.00108 2.07939 R3 2.61313 -0.00021 0.00000 0.00016 0.00018 2.61331 R4 4.37277 0.00044 0.00000 0.00630 0.00631 4.37908 R5 2.07774 0.00006 0.00000 -0.00037 -0.00037 2.07738 R6 2.07941 -0.00013 0.00000 -0.00065 -0.00064 2.07877 R7 4.47599 0.00037 0.00000 -0.00900 -0.00901 4.46698 R8 4.38999 -0.00009 0.00000 -0.04845 -0.04846 4.34153 R9 2.08141 -0.00057 0.00000 -0.00577 -0.00577 2.07565 R10 2.07674 -0.00005 0.00000 -0.00065 -0.00065 2.07610 R11 2.61171 -0.00068 0.00000 0.00093 0.00092 2.61263 R12 2.08246 -0.00013 0.00000 -0.00045 -0.00045 2.08201 R13 2.64449 -0.00239 0.00000 -0.01236 -0.01238 2.63211 R14 2.08232 -0.00010 0.00000 0.00058 0.00058 2.08290 R15 2.61084 -0.00015 0.00000 -0.00082 -0.00083 2.61000 R16 2.07917 0.00034 0.00000 0.00056 0.00058 2.07975 R17 2.07596 -0.00001 0.00000 0.00020 0.00020 2.07616 A1 2.00743 0.00045 0.00000 0.00205 0.00202 2.00945 A2 2.09569 -0.00029 0.00000 -0.00273 -0.00268 2.09301 A3 2.09588 -0.00007 0.00000 -0.00226 -0.00230 2.09358 A4 1.37937 -0.00007 0.00000 0.00181 0.00181 1.38118 A5 2.09481 -0.00012 0.00000 0.00385 0.00368 2.09850 A6 2.09201 0.00029 0.00000 0.00544 0.00526 2.09727 A7 1.71524 -0.00021 0.00000 0.00108 0.00110 1.71634 A8 2.01154 -0.00001 0.00000 0.00467 0.00443 2.01597 A9 2.06250 0.00017 0.00000 -0.01320 -0.01316 2.04934 A10 2.00003 0.00021 0.00000 0.01011 0.01008 2.01010 A11 2.11986 -0.00007 0.00000 -0.01442 -0.01449 2.10537 A12 2.09481 -0.00023 0.00000 -0.00073 -0.00073 2.09407 A13 1.40687 0.00052 0.00000 -0.01781 -0.01781 1.38906 A14 2.08719 0.00010 0.00000 0.00157 0.00161 2.08881 A15 2.11806 -0.00014 0.00000 -0.00514 -0.00525 2.11281 A16 2.06478 0.00003 0.00000 0.00289 0.00294 2.06771 A17 2.06437 0.00019 0.00000 0.00160 0.00164 2.06602 A18 2.11635 -0.00016 0.00000 0.00404 0.00394 2.12029 A19 2.08973 -0.00002 0.00000 -0.00493 -0.00488 2.08484 A20 2.11167 0.00021 0.00000 0.00951 0.00945 2.12112 A21 2.10174 -0.00065 0.00000 -0.01237 -0.01233 2.08941 A22 2.00540 0.00026 0.00000 0.00155 0.00157 2.00697 A23 1.10714 0.00039 0.00000 0.01601 0.01604 1.12317 A24 1.39689 0.00036 0.00000 0.01848 0.01852 1.41541 D1 -1.97635 -0.00033 0.00000 -0.01757 -0.01756 -1.99391 D2 1.59400 -0.00054 0.00000 -0.01000 -0.00999 1.58401 D3 2.69347 0.00047 0.00000 0.02680 0.02686 2.72033 D4 0.00292 0.00009 0.00000 -0.00942 -0.00945 -0.00652 D5 -1.33078 0.00043 0.00000 0.01271 0.01272 -1.31805 D6 0.00235 0.00012 0.00000 0.03371 0.03375 0.03609 D7 -2.68820 -0.00026 0.00000 -0.00252 -0.00256 -2.69076 D8 2.26128 0.00008 0.00000 0.01962 0.01961 2.28090 D9 0.83976 -0.00015 0.00000 0.00836 0.00831 0.84807 D10 -2.05386 0.00044 0.00000 0.01100 0.01107 -2.04279 D11 0.22648 0.00021 0.00000 0.00833 0.00829 0.23477 D12 1.39805 -0.00039 0.00000 -0.00244 -0.00238 1.39567 D13 -2.13301 -0.00067 0.00000 -0.01590 -0.01587 -2.14888 D14 -2.71861 0.00003 0.00000 -0.00609 -0.00613 -2.72474 D15 0.59952 0.00004 0.00000 -0.00182 -0.00185 0.59767 D16 0.01283 -0.00017 0.00000 -0.01815 -0.01813 -0.00530 D17 -2.95223 -0.00016 0.00000 -0.01389 -0.01385 -2.96608 D18 2.97318 -0.00001 0.00000 0.01766 0.01762 2.99081 D19 0.00287 -0.00006 0.00000 0.01342 0.01338 0.01626 D20 0.00593 -0.00001 0.00000 0.02198 0.02198 0.02790 D21 -2.96438 -0.00006 0.00000 0.01774 0.01773 -2.94665 D22 -0.59868 0.00008 0.00000 0.00862 0.00858 -0.59010 D23 2.93985 0.00058 0.00000 0.01217 0.01213 2.95198 D24 2.71664 0.00001 0.00000 0.00367 0.00365 2.72030 D25 -0.02801 0.00051 0.00000 0.00722 0.00721 -0.02080 D26 1.74204 0.00062 0.00000 -0.01281 -0.01282 1.72922 D27 2.13798 0.00053 0.00000 -0.01364 -0.01368 2.12430 D28 -1.77592 -0.00004 0.00000 -0.01931 -0.01932 -1.79524 D29 -1.37998 -0.00014 0.00000 -0.02014 -0.02018 -1.40016 Item Value Threshold Converged? Maximum Force 0.002394 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.044789 0.001800 NO RMS Displacement 0.013808 0.001200 NO Predicted change in Energy=-5.526375D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381705 0.731945 -0.857136 2 1 0 1.348006 1.276769 -1.813001 3 1 0 1.827195 1.287289 -0.018124 4 6 0 1.389003 -0.650930 -0.851251 5 1 0 1.808068 -1.198641 0.004820 6 1 0 1.355016 -1.207910 -1.799252 7 6 0 -0.542873 1.448123 -0.380685 8 1 0 -0.912636 1.075019 -1.345321 9 1 0 -0.368816 2.531890 -0.334540 10 6 0 -0.763408 0.733668 0.782220 11 1 0 -0.758447 1.255685 1.752444 12 6 0 -0.779986 -0.659078 0.777644 13 1 0 -0.814564 -1.185689 1.745311 14 6 0 -0.558887 -1.379276 -0.379946 15 1 0 -0.891387 -1.007967 -1.361169 16 1 0 -0.400279 -2.464978 -0.323933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100748 0.000000 3 H 1.100368 1.857771 0.000000 4 C 1.382907 2.154684 2.154717 0.000000 5 H 2.156831 3.105444 2.486110 1.099301 0.000000 6 H 2.156695 2.484726 3.101836 1.100039 1.860112 7 C 2.108060 2.378301 2.403027 2.891297 3.561025 8 H 2.370659 2.317312 3.051751 2.918998 3.794027 9 H 2.564611 2.590107 2.543936 3.672500 4.332534 10 C 2.699815 3.389425 2.767358 3.036151 3.309178 11 H 3.415327 4.141254 3.133920 3.876331 3.957891 12 C 3.046368 3.871343 3.349475 2.712541 2.754343 13 H 3.908151 4.837561 4.025446 3.447290 3.147646 14 C 2.907037 3.569939 3.596509 2.132344 2.404818 15 H 2.906594 3.230953 3.802980 2.363825 3.031392 16 H 3.698661 4.390273 4.374319 2.601993 2.566804 6 7 8 9 10 6 H 0.000000 7 C 3.559329 0.000000 8 H 3.249626 1.098386 0.000000 9 H 4.370707 1.098624 1.854694 0.000000 10 C 3.862829 1.382545 2.159912 2.153243 0.000000 11 H 4.811503 2.152613 3.106857 2.477097 1.101753 12 C 3.391142 2.416246 2.744388 3.404157 1.392852 13 H 4.155899 3.395680 3.830460 4.283090 2.148044 14 C 2.388896 2.827445 2.660950 3.916045 2.420122 15 H 2.297438 2.667431 2.083155 3.722585 2.764740 16 H 2.614928 3.916110 3.719856 4.996978 3.403936 11 12 13 14 15 11 H 0.000000 12 C 2.148724 0.000000 13 H 2.442029 1.102222 0.000000 14 C 3.395575 1.381154 2.149317 0.000000 15 H 3.851802 2.169944 3.112508 1.100557 0.000000 16 H 4.275858 2.149169 2.467790 1.098655 1.854704 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 1.502977 -0.582469 -0.244701 2 1 0 2.082541 -1.080820 0.547384 3 1 0 1.407450 -1.150995 -1.181963 4 6 0 1.399410 0.796470 -0.259943 5 1 0 1.188068 1.325349 -1.200200 6 1 0 1.889679 1.396270 0.521058 7 6 0 -0.269250 -1.433540 0.516090 8 1 0 -0.024709 -1.036087 1.510415 9 1 0 -0.073710 -2.506094 0.380561 10 6 0 -1.188327 -0.791220 -0.292708 11 1 0 -1.717716 -1.358963 -1.074549 12 6 0 -1.305642 0.596663 -0.285415 13 1 0 -1.945615 1.072246 -1.046435 14 6 0 -0.499173 1.384538 0.512360 15 1 0 -0.157870 1.042788 1.501271 16 1 0 -0.488086 2.473659 0.368358 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3784960 3.8661537 2.4604477 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2681613676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene+buta transition (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999206 0.002004 0.000855 -0.039794 Ang= 4.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111770070099 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001140508 -0.000338916 -0.000590071 2 1 0.000402229 -0.000194395 -0.000036128 3 1 -0.000560330 -0.000209258 -0.000061091 4 6 -0.001135261 -0.000012305 0.000152917 5 1 0.000596217 0.000161257 -0.000305792 6 1 0.000537959 0.000108289 0.000059404 7 6 0.000097918 0.000418916 0.002146660 8 1 -0.000279939 0.000228130 -0.002021440 9 1 0.000109460 0.000119794 -0.000284986 10 6 -0.000021434 0.005091466 0.000103515 11 1 -0.000410171 0.000198045 0.000068977 12 6 -0.000816490 -0.005343927 0.000931748 13 1 0.000498700 -0.000097660 0.000124839 14 6 -0.000088685 0.000213099 0.000094012 15 1 -0.000423397 -0.000321438 0.000176606 16 1 0.000352716 -0.000021097 -0.000559170 ------------------------------------------------------------------- Cartesian Forces: Max 0.005343927 RMS 0.001215024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005622524 RMS 0.000824560 Search for a saddle point. Step number 14 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11326 0.00432 0.00562 0.00832 0.01809 Eigenvalues --- 0.02203 0.02483 0.02760 0.02864 0.03051 Eigenvalues --- 0.03464 0.03577 0.04765 0.06372 0.07294 Eigenvalues --- 0.08903 0.09603 0.09953 0.10520 0.10747 Eigenvalues --- 0.11383 0.11775 0.12831 0.15055 0.16324 Eigenvalues --- 0.19997 0.24081 0.33183 0.36234 0.37315 Eigenvalues --- 0.38711 0.39464 0.40382 0.40795 0.41064 Eigenvalues --- 0.41488 0.42701 0.43466 0.58248 0.68755 Eigenvalues --- 0.72344 1.07007 Eigenvectors required to have negative eigenvalues: D15 D7 D3 D13 R7 1 0.29356 0.26942 -0.26770 -0.26221 -0.24174 D1 D22 A23 D14 A13 1 -0.23191 -0.21905 -0.21289 0.20205 -0.19176 RFO step: Lambda0=9.555524950D-06 Lambda=-2.39158094D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01464255 RMS(Int)= 0.00017858 Iteration 2 RMS(Cart)= 0.00019892 RMS(Int)= 0.00006016 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08011 -0.00009 0.00000 0.00007 0.00006 2.08017 R2 2.07939 -0.00038 0.00000 -0.00158 -0.00158 2.07781 R3 2.61331 -0.00031 0.00000 -0.00049 -0.00048 2.61283 R4 4.37908 0.00038 0.00000 0.00690 0.00691 4.38600 R5 2.07738 -0.00009 0.00000 0.00078 0.00078 2.07816 R6 2.07877 -0.00040 0.00000 0.00058 0.00059 2.07936 R7 4.46698 0.00034 0.00000 0.02999 0.02998 4.49696 R8 4.34153 0.00028 0.00000 0.06811 0.06811 4.40964 R9 2.07565 0.00206 0.00000 0.00279 0.00280 2.07845 R10 2.07610 0.00012 0.00000 0.00018 0.00018 2.07628 R11 2.61263 0.00059 0.00000 -0.00242 -0.00240 2.61023 R12 2.08201 0.00015 0.00000 0.00039 0.00039 2.08240 R13 2.63211 0.00562 0.00000 0.00768 0.00768 2.63978 R14 2.08290 0.00014 0.00000 -0.00058 -0.00058 2.08232 R15 2.61000 0.00083 0.00000 0.00188 0.00186 2.61186 R16 2.07975 0.00011 0.00000 0.00015 0.00014 2.07989 R17 2.07616 0.00004 0.00000 0.00006 0.00006 2.07622 A1 2.00945 -0.00010 0.00000 0.00435 0.00424 2.01369 A2 2.09301 0.00039 0.00000 0.00086 0.00088 2.09389 A3 2.09358 -0.00025 0.00000 0.00320 0.00310 2.09668 A4 1.38118 0.00057 0.00000 -0.00189 -0.00190 1.37928 A5 2.09850 -0.00025 0.00000 -0.00450 -0.00467 2.09383 A6 2.09727 -0.00012 0.00000 -0.00181 -0.00197 2.09529 A7 1.71634 0.00081 0.00000 0.00424 0.00425 1.72059 A8 2.01597 0.00003 0.00000 -0.00567 -0.00583 2.01014 A9 2.04934 -0.00007 0.00000 0.00600 0.00603 2.05537 A10 2.01010 -0.00068 0.00000 -0.00403 -0.00404 2.00606 A11 2.10537 0.00070 0.00000 0.00809 0.00799 2.11335 A12 2.09407 0.00010 0.00000 0.00140 0.00139 2.09547 A13 1.38906 0.00148 0.00000 0.01163 0.01171 1.40077 A14 2.08881 -0.00017 0.00000 -0.00091 -0.00087 2.08794 A15 2.11281 0.00004 0.00000 0.00348 0.00338 2.11620 A16 2.06771 0.00009 0.00000 -0.00189 -0.00185 2.06586 A17 2.06602 0.00019 0.00000 0.00034 0.00039 2.06640 A18 2.12029 -0.00035 0.00000 -0.00435 -0.00450 2.11579 A19 2.08484 0.00015 0.00000 0.00243 0.00247 2.08732 A20 2.12112 -0.00013 0.00000 -0.01081 -0.01098 2.11013 A21 2.08941 0.00049 0.00000 0.00087 0.00085 2.09026 A22 2.00697 -0.00043 0.00000 0.00247 0.00243 2.00940 A23 1.12317 0.00071 0.00000 -0.02388 -0.02390 1.09927 A24 1.41541 0.00058 0.00000 -0.02479 -0.02483 1.39058 D1 -1.99391 0.00025 0.00000 0.01992 0.01994 -1.97396 D2 1.58401 0.00024 0.00000 -0.00077 -0.00078 1.58323 D3 2.72033 -0.00061 0.00000 -0.02297 -0.02291 2.69742 D4 -0.00652 0.00031 0.00000 0.01148 0.01147 0.00494 D5 -1.31805 -0.00017 0.00000 -0.01429 -0.01428 -1.33233 D6 0.03609 -0.00067 0.00000 -0.04490 -0.04486 -0.00877 D7 -2.69076 0.00025 0.00000 -0.01045 -0.01049 -2.70124 D8 2.28090 -0.00023 0.00000 -0.03622 -0.03623 2.24466 D9 0.84807 0.00005 0.00000 0.00374 0.00365 0.85173 D10 -2.04279 -0.00031 0.00000 -0.00207 -0.00191 -2.04470 D11 0.23477 -0.00003 0.00000 -0.00066 -0.00063 0.23414 D12 1.39567 0.00027 0.00000 -0.00298 -0.00296 1.39271 D13 -2.14888 0.00059 0.00000 0.01138 0.01138 -2.13750 D14 -2.72474 0.00000 0.00000 0.00426 0.00425 -2.72049 D15 0.59767 0.00025 0.00000 0.00013 0.00012 0.59779 D16 -0.00530 0.00016 0.00000 0.01818 0.01819 0.01289 D17 -2.96608 0.00041 0.00000 0.01405 0.01407 -2.95201 D18 2.99081 -0.00065 0.00000 -0.02349 -0.02349 2.96732 D19 0.01626 -0.00051 0.00000 -0.01286 -0.01286 0.00340 D20 0.02790 -0.00038 0.00000 -0.02766 -0.02766 0.00024 D21 -2.94665 -0.00024 0.00000 -0.01704 -0.01703 -2.96368 D22 -0.59010 -0.00033 0.00000 -0.02308 -0.02308 -0.61318 D23 2.95198 -0.00002 0.00000 -0.00189 -0.00192 2.95006 D24 2.72030 -0.00019 0.00000 -0.01214 -0.01212 2.70818 D25 -0.02080 0.00011 0.00000 0.00905 0.00904 -0.01177 D26 1.72922 0.00060 0.00000 0.02364 0.02355 1.75278 D27 2.12430 0.00045 0.00000 0.02113 0.02112 2.14542 D28 -1.79524 0.00050 0.00000 0.00322 0.00316 -1.79208 D29 -1.40016 0.00035 0.00000 0.00071 0.00073 -1.39943 Item Value Threshold Converged? Maximum Force 0.005623 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.051129 0.001800 NO RMS Displacement 0.014616 0.001200 NO Predicted change in Energy=-1.167780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386947 0.723921 -0.856708 2 1 0 1.362944 1.273471 -1.810193 3 1 0 1.812542 1.275055 -0.005773 4 6 0 1.383070 -0.658724 -0.856083 5 1 0 1.813807 -1.208874 -0.006863 6 1 0 1.360717 -1.210126 -1.808043 7 6 0 -0.548545 1.453910 -0.379687 8 1 0 -0.904508 1.083876 -1.352352 9 1 0 -0.371368 2.537234 -0.332799 10 6 0 -0.771568 0.738418 0.780592 11 1 0 -0.782717 1.262229 1.750033 12 6 0 -0.776381 -0.658487 0.780943 13 1 0 -0.791368 -1.182230 1.750317 14 6 0 -0.554161 -1.376065 -0.379231 15 1 0 -0.918443 -1.007625 -1.350282 16 1 0 -0.383259 -2.460063 -0.325788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100779 0.000000 3 H 1.099531 1.859589 0.000000 4 C 1.382651 2.155019 2.155684 0.000000 5 H 2.154099 3.101179 2.483930 1.099715 0.000000 6 H 2.155520 2.483599 3.102974 1.100351 1.857294 7 C 2.122866 2.394305 2.397192 2.901950 3.579123 8 H 2.371919 2.320970 3.038451 2.918210 3.802141 9 H 2.579585 2.605308 2.543523 3.683209 4.349086 10 C 2.709271 3.399204 2.753902 3.045189 3.331095 11 H 3.433994 4.156825 3.133431 3.895194 3.991863 12 C 3.045150 3.875971 3.325662 2.709812 2.762723 13 H 3.895517 4.832055 3.987788 3.434467 3.142503 14 C 2.899281 3.569732 3.573400 2.120101 2.402890 15 H 2.925183 3.258780 3.804815 2.379691 3.051306 16 H 3.681475 4.380862 4.344543 2.577974 2.548388 6 7 8 9 10 6 H 0.000000 7 C 3.575273 0.000000 8 H 3.255971 1.099869 0.000000 9 H 4.383968 1.098718 1.853639 0.000000 10 C 3.878724 1.381273 2.164824 2.153030 0.000000 11 H 4.833918 2.151112 3.109893 2.476497 1.101961 12 C 3.402109 2.420990 2.757388 3.408385 1.396913 13 H 4.158627 3.397810 3.843773 4.283712 2.151661 14 C 2.394953 2.829981 2.668523 3.917841 2.421465 15 H 2.333479 2.671711 2.091548 3.728350 2.758779 16 H 2.607848 3.917832 3.726262 4.997316 3.406632 11 12 13 14 15 11 H 0.000000 12 C 2.151354 0.000000 13 H 2.444474 1.101916 0.000000 14 C 3.398028 1.382137 2.151468 0.000000 15 H 3.844817 2.164301 3.108111 1.100632 0.000000 16 H 4.280660 2.150598 2.471765 1.098687 1.856229 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 1.452099 -0.700129 -0.251718 2 1 0 1.993614 -1.253756 0.530570 3 1 0 1.284893 -1.250708 -1.188668 4 6 0 1.460899 0.682494 -0.251262 5 1 0 1.308640 1.233108 -1.190951 6 1 0 2.012625 1.229769 0.527750 7 6 0 -0.395329 -1.412980 0.513405 8 1 0 -0.101461 -1.044579 1.507203 9 1 0 -0.290167 -2.497420 0.371589 10 6 0 -1.256899 -0.690579 -0.288934 11 1 0 -1.845718 -1.209926 -1.062167 12 6 0 -1.248563 0.706309 -0.287716 13 1 0 -1.831118 1.234503 -1.059635 14 6 0 -0.374962 1.416927 0.513623 15 1 0 -0.095312 1.046955 1.511776 16 1 0 -0.259471 2.499800 0.368151 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3725986 3.8595532 2.4549656 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1995716205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene+buta transition (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999101 -0.001695 -0.000138 0.042363 Ang= -4.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111675780987 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149552 -0.000113711 -0.000543877 2 1 -0.000013090 -0.000127655 0.000447131 3 1 0.000338043 -0.000099414 -0.000136592 4 6 0.000326356 0.000163204 -0.000117418 5 1 -0.000155836 -0.000026149 0.000083088 6 1 -0.000319951 0.000135476 0.000083260 7 6 -0.000091728 -0.000044456 0.000357430 8 1 -0.000010761 0.000116359 -0.000692017 9 1 -0.000035487 0.000013147 -0.000094869 10 6 -0.000398272 0.000899153 0.000500879 11 1 0.000031872 -0.000002391 0.000009438 12 6 0.000222743 -0.000982373 0.000098047 13 1 0.000100180 0.000059411 0.000042538 14 6 -0.000767956 0.000453811 0.000937473 15 1 0.000825131 -0.000352210 -0.000422101 16 1 0.000098310 -0.000092202 -0.000552411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000982373 RMS 0.000378527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000938268 RMS 0.000253343 Search for a saddle point. Step number 15 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10917 0.00466 0.00929 0.01281 0.01820 Eigenvalues --- 0.02187 0.02517 0.02715 0.02869 0.02999 Eigenvalues --- 0.03469 0.03754 0.04703 0.06461 0.07235 Eigenvalues --- 0.08884 0.09571 0.10096 0.10535 0.10668 Eigenvalues --- 0.11357 0.11797 0.12953 0.15058 0.16129 Eigenvalues --- 0.20009 0.24117 0.33444 0.36271 0.37934 Eigenvalues --- 0.38741 0.39445 0.40397 0.40824 0.41065 Eigenvalues --- 0.41506 0.42662 0.43733 0.58738 0.68892 Eigenvalues --- 0.72358 1.07237 Eigenvectors required to have negative eigenvalues: D7 D15 R7 D3 D13 1 0.28853 0.28781 -0.26607 -0.26083 -0.25942 D1 D22 A23 D14 A9 1 -0.22986 -0.21702 -0.20314 0.19910 0.19761 RFO step: Lambda0=1.552776733D-06 Lambda=-3.55295905D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00409827 RMS(Int)= 0.00002741 Iteration 2 RMS(Cart)= 0.00003578 RMS(Int)= 0.00001124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08017 -0.00048 0.00000 -0.00177 -0.00177 2.07840 R2 2.07781 -0.00002 0.00000 0.00047 0.00047 2.07828 R3 2.61283 -0.00030 0.00000 0.00019 0.00019 2.61302 R4 4.38600 0.00021 0.00000 0.00188 0.00189 4.38789 R5 2.07816 0.00002 0.00000 -0.00037 -0.00037 2.07779 R6 2.07936 -0.00020 0.00000 -0.00020 -0.00020 2.07916 R7 4.49696 0.00015 0.00000 -0.01373 -0.01374 4.48323 R8 4.40964 -0.00033 0.00000 -0.02179 -0.02179 4.38785 R9 2.07845 0.00058 0.00000 0.00184 0.00185 2.08030 R10 2.07628 0.00000 0.00000 0.00047 0.00047 2.07675 R11 2.61023 0.00045 0.00000 0.00089 0.00089 2.61112 R12 2.08240 0.00001 0.00000 -0.00026 -0.00026 2.08214 R13 2.63978 0.00094 0.00000 0.00267 0.00266 2.64245 R14 2.08232 0.00001 0.00000 0.00003 0.00003 2.08235 R15 2.61186 0.00013 0.00000 -0.00076 -0.00076 2.61110 R16 2.07989 0.00013 0.00000 -0.00005 -0.00006 2.07984 R17 2.07622 0.00008 0.00000 0.00031 0.00031 2.07653 A1 2.01369 -0.00012 0.00000 -0.00264 -0.00268 2.01100 A2 2.09389 0.00034 0.00000 -0.00101 -0.00105 2.09284 A3 2.09668 -0.00024 0.00000 -0.00246 -0.00250 2.09418 A4 1.37928 0.00030 0.00000 -0.00209 -0.00208 1.37720 A5 2.09383 0.00000 0.00000 0.00211 0.00210 2.09594 A6 2.09529 -0.00005 0.00000 -0.00338 -0.00338 2.09192 A7 1.72059 0.00018 0.00000 0.00189 0.00189 1.72248 A8 2.01014 0.00009 0.00000 0.00321 0.00321 2.01335 A9 2.05537 -0.00008 0.00000 -0.00328 -0.00328 2.05209 A10 2.00606 -0.00030 0.00000 -0.00485 -0.00485 2.00121 A11 2.11335 0.00042 0.00000 0.00492 0.00491 2.11827 A12 2.09547 -0.00008 0.00000 -0.00135 -0.00135 2.09412 A13 1.40077 0.00056 0.00000 -0.00220 -0.00218 1.39859 A14 2.08794 0.00007 0.00000 0.00002 0.00002 2.08796 A15 2.11620 -0.00016 0.00000 -0.00087 -0.00088 2.11532 A16 2.06586 0.00008 0.00000 0.00026 0.00027 2.06612 A17 2.06640 -0.00002 0.00000 -0.00038 -0.00037 2.06604 A18 2.11579 -0.00007 0.00000 0.00105 0.00103 2.11682 A19 2.08732 0.00010 0.00000 -0.00054 -0.00053 2.08678 A20 2.11013 0.00023 0.00000 0.00654 0.00651 2.11665 A21 2.09026 0.00037 0.00000 0.00137 0.00136 2.09163 A22 2.00940 -0.00057 0.00000 -0.00461 -0.00463 2.00477 A23 1.09927 0.00048 0.00000 0.00778 0.00777 1.10704 A24 1.39058 0.00045 0.00000 0.01152 0.01152 1.40209 D1 -1.97396 -0.00016 0.00000 -0.01136 -0.01135 -1.98532 D2 1.58323 -0.00005 0.00000 0.00449 0.00449 1.58772 D3 2.69742 0.00010 0.00000 -0.00283 -0.00282 2.69460 D4 0.00494 0.00000 0.00000 -0.00855 -0.00855 -0.00361 D5 -1.33233 0.00014 0.00000 -0.00416 -0.00416 -1.33649 D6 -0.00877 0.00017 0.00000 0.01379 0.01379 0.00502 D7 -2.70124 0.00008 0.00000 0.00807 0.00806 -2.69318 D8 2.24466 0.00022 0.00000 0.01246 0.01246 2.25712 D9 0.85173 0.00000 0.00000 -0.00483 -0.00483 0.84689 D10 -2.04470 0.00000 0.00000 0.00518 0.00520 -2.03951 D11 0.23414 0.00009 0.00000 0.00735 0.00735 0.24150 D12 1.39271 0.00002 0.00000 0.00301 0.00300 1.39571 D13 -2.13750 0.00010 0.00000 -0.00092 -0.00093 -2.13842 D14 -2.72049 -0.00007 0.00000 -0.00227 -0.00227 -2.72275 D15 0.59779 0.00002 0.00000 0.00157 0.00158 0.59937 D16 0.01289 -0.00003 0.00000 -0.00706 -0.00706 0.00583 D17 -2.95201 0.00006 0.00000 -0.00321 -0.00321 -2.95523 D18 2.96732 -0.00005 0.00000 0.00243 0.00243 2.96975 D19 0.00340 -0.00016 0.00000 0.00167 0.00168 0.00507 D20 0.00024 0.00004 0.00000 0.00625 0.00625 0.00649 D21 -2.96368 -0.00007 0.00000 0.00549 0.00550 -2.95818 D22 -0.61318 0.00018 0.00000 0.00761 0.00762 -0.60556 D23 2.95006 0.00021 0.00000 -0.00027 -0.00029 2.94977 D24 2.70818 0.00008 0.00000 0.00683 0.00684 2.71502 D25 -0.01177 0.00011 0.00000 -0.00106 -0.00107 -0.01284 D26 1.75278 0.00020 0.00000 -0.00718 -0.00719 1.74559 D27 2.14542 0.00010 0.00000 -0.00916 -0.00916 2.13626 D28 -1.79208 0.00037 0.00000 0.00158 0.00156 -1.79051 D29 -1.39943 0.00027 0.00000 -0.00040 -0.00041 -1.39984 Item Value Threshold Converged? Maximum Force 0.000938 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.015421 0.001800 NO RMS Displacement 0.004085 0.001200 NO Predicted change in Energy=-1.703197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.383050 0.725919 -0.855293 2 1 0 1.364070 1.274407 -1.808420 3 1 0 1.817031 1.275184 -0.007069 4 6 0 1.381794 -0.656832 -0.855333 5 1 0 1.809971 -1.208475 -0.006039 6 1 0 1.358360 -1.204544 -1.809274 7 6 0 -0.548250 1.452865 -0.380640 8 1 0 -0.905589 1.087120 -1.355525 9 1 0 -0.372614 2.536696 -0.333850 10 6 0 -0.770731 0.738583 0.781050 11 1 0 -0.776197 1.262703 1.750217 12 6 0 -0.777252 -0.659724 0.781583 13 1 0 -0.793898 -1.182967 1.751220 14 6 0 -0.555773 -1.378730 -0.377364 15 1 0 -0.910283 -1.013207 -1.353090 16 1 0 -0.385979 -2.463079 -0.324090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099841 0.000000 3 H 1.099779 1.857428 0.000000 4 C 1.382752 2.153689 2.154453 0.000000 5 H 2.155313 3.100340 2.483669 1.099520 0.000000 6 H 2.153458 2.478958 3.099577 1.100247 1.858931 7 C 2.117467 2.393193 2.401183 2.898487 3.575509 8 H 2.370352 2.321969 3.044070 2.919535 3.803306 9 H 2.575495 2.604573 2.548086 3.680831 4.347119 10 C 2.704912 3.398505 2.757822 3.042745 3.327246 11 H 3.426246 4.152683 3.132577 3.889785 3.984899 12 C 3.044056 3.877401 3.331088 2.709425 2.759565 13 H 3.895748 4.833895 3.993875 3.435778 3.141455 14 C 2.901207 3.573913 3.579187 2.122206 2.400752 15 H 2.920914 3.257788 3.806146 2.372422 3.041785 16 H 3.685288 4.385739 4.350674 2.582589 2.548996 6 7 8 9 10 6 H 0.000000 7 C 3.569031 0.000000 8 H 3.253164 1.100846 0.000000 9 H 4.378359 1.098966 1.851797 0.000000 10 C 3.875378 1.381745 2.169013 2.152837 0.000000 11 H 4.828418 2.151435 3.113391 2.475737 1.101824 12 C 3.401502 2.422032 2.763181 3.409549 1.398323 13 H 4.160504 3.398938 3.849368 4.284961 2.152701 14 C 2.396792 2.831607 2.675741 3.919950 2.423045 15 H 2.321951 2.675488 2.100334 3.732258 2.764561 16 H 2.613886 3.919712 3.733332 4.999802 3.408813 11 12 13 14 15 11 H 0.000000 12 C 2.152667 0.000000 13 H 2.445734 1.101932 0.000000 14 C 3.398876 1.381732 2.150790 0.000000 15 H 3.850748 2.167828 3.111126 1.100603 0.000000 16 H 4.282110 2.151208 2.472245 1.098853 1.853609 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 1.464207 -0.669455 -0.251488 2 1 0 2.022453 -1.209394 0.527279 3 1 0 1.317076 -1.221968 -1.190953 4 6 0 1.444362 0.713154 -0.252460 5 1 0 1.276913 1.261377 -1.190734 6 1 0 1.984559 1.269274 0.528219 7 6 0 -0.361387 -1.420399 0.514646 8 1 0 -0.074878 -1.049450 1.510724 9 1 0 -0.233103 -2.502760 0.374058 10 6 0 -1.239995 -0.719051 -0.288708 11 1 0 -1.812804 -1.252014 -1.064501 12 6 0 -1.264628 0.679054 -0.287034 13 1 0 -1.860993 1.193236 -1.057892 14 6 0 -0.408000 1.410825 0.512893 15 1 0 -0.108744 1.050609 1.508894 16 1 0 -0.317837 2.496320 0.367813 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3682933 3.8643585 2.4558381 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1984156707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene+buta transition (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.000292 -0.000304 -0.011171 Ang= 1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111666041676 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000700698 -0.000055935 0.000126745 2 1 -0.000265705 0.000234148 -0.000214252 3 1 -0.000123546 -0.000000298 0.000037521 4 6 -0.000058144 -0.000092875 -0.000215891 5 1 0.000070200 0.000009725 -0.000034138 6 1 -0.000214460 -0.000207251 0.000175535 7 6 0.000056043 -0.000006749 0.000045302 8 1 0.000006609 -0.000148386 0.000156928 9 1 0.000069361 -0.000011011 0.000028625 10 6 -0.000234143 -0.000877023 -0.000239340 11 1 -0.000169880 -0.000036834 -0.000006156 12 6 -0.000010391 0.000707205 0.000118397 13 1 0.000095210 0.000112141 0.000032969 14 6 -0.000255829 0.000388551 0.000331396 15 1 0.000221553 0.000000785 -0.000063414 16 1 0.000112424 -0.000016194 -0.000280225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877023 RMS 0.000244085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000952186 RMS 0.000188219 Search for a saddle point. Step number 16 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11094 0.00510 0.01009 0.01423 0.02152 Eigenvalues --- 0.02279 0.02628 0.02790 0.02878 0.03081 Eigenvalues --- 0.03536 0.04086 0.04746 0.06500 0.07427 Eigenvalues --- 0.08821 0.09574 0.10165 0.10557 0.10668 Eigenvalues --- 0.11347 0.11769 0.12997 0.15111 0.16033 Eigenvalues --- 0.20017 0.24109 0.33553 0.36325 0.38308 Eigenvalues --- 0.38938 0.39595 0.40407 0.40858 0.41067 Eigenvalues --- 0.41546 0.42705 0.44229 0.59873 0.69056 Eigenvalues --- 0.72368 1.07398 Eigenvectors required to have negative eigenvalues: D7 D15 R7 D3 D13 1 0.29107 0.28481 -0.26671 -0.25655 -0.25423 D1 D22 A23 A9 D14 1 -0.22454 -0.21285 -0.20687 0.20262 0.20024 RFO step: Lambda0=5.178274205D-09 Lambda=-1.37225942D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00212900 RMS(Int)= 0.00000531 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07840 0.00016 0.00000 0.00103 0.00103 2.07942 R2 2.07828 -0.00002 0.00000 0.00005 0.00005 2.07833 R3 2.61302 0.00005 0.00000 0.00008 0.00008 2.61311 R4 4.38789 0.00012 0.00000 0.00217 0.00217 4.39006 R5 2.07779 0.00000 0.00000 0.00013 0.00013 2.07792 R6 2.07916 -0.00015 0.00000 -0.00004 -0.00004 2.07913 R7 4.48323 0.00018 0.00000 0.00015 0.00014 4.48337 R8 4.38785 -0.00015 0.00000 -0.00232 -0.00232 4.38553 R9 2.08030 -0.00008 0.00000 -0.00056 -0.00057 2.07973 R10 2.07675 0.00000 0.00000 -0.00019 -0.00019 2.07655 R11 2.61112 -0.00010 0.00000 0.00025 0.00025 2.61137 R12 2.08214 -0.00002 0.00000 0.00009 0.00009 2.08223 R13 2.64245 -0.00095 0.00000 -0.00249 -0.00249 2.63996 R14 2.08235 -0.00003 0.00000 0.00001 0.00001 2.08236 R15 2.61110 -0.00002 0.00000 -0.00030 -0.00030 2.61079 R16 2.07984 -0.00008 0.00000 0.00022 0.00022 2.08006 R17 2.07653 0.00002 0.00000 -0.00011 -0.00011 2.07642 A1 2.01100 -0.00001 0.00000 -0.00070 -0.00070 2.01031 A2 2.09284 0.00007 0.00000 0.00156 0.00157 2.09441 A3 2.09418 0.00003 0.00000 -0.00006 -0.00006 2.09412 A4 1.37720 0.00003 0.00000 -0.00090 -0.00090 1.37631 A5 2.09594 -0.00005 0.00000 -0.00080 -0.00080 2.09514 A6 2.09192 0.00025 0.00000 0.00350 0.00350 2.09542 A7 1.72248 -0.00011 0.00000 -0.00045 -0.00045 1.72202 A8 2.01335 -0.00015 0.00000 -0.00181 -0.00181 2.01154 A9 2.05209 0.00019 0.00000 0.00049 0.00049 2.05259 A10 2.00121 0.00013 0.00000 0.00236 0.00236 2.00357 A11 2.11827 -0.00017 0.00000 -0.00397 -0.00397 2.11429 A12 2.09412 0.00000 0.00000 0.00033 0.00033 2.09445 A13 1.39859 0.00042 0.00000 -0.00280 -0.00280 1.39579 A14 2.08796 -0.00001 0.00000 -0.00001 -0.00001 2.08795 A15 2.11532 0.00010 0.00000 0.00024 0.00024 2.11556 A16 2.06612 -0.00008 0.00000 -0.00023 -0.00022 2.06590 A17 2.06604 -0.00007 0.00000 -0.00035 -0.00035 2.06569 A18 2.11682 -0.00006 0.00000 -0.00054 -0.00054 2.11628 A19 2.08678 0.00015 0.00000 0.00101 0.00101 2.08779 A20 2.11665 -0.00007 0.00000 -0.00088 -0.00089 2.11576 A21 2.09163 0.00021 0.00000 0.00386 0.00386 2.09548 A22 2.00477 -0.00016 0.00000 -0.00131 -0.00132 2.00345 A23 1.10704 0.00028 0.00000 0.00104 0.00105 1.10808 A24 1.40209 0.00014 0.00000 -0.00048 -0.00048 1.40162 D1 -1.98532 -0.00004 0.00000 -0.00063 -0.00063 -1.98595 D2 1.58772 -0.00029 0.00000 -0.00252 -0.00252 1.58520 D3 2.69460 0.00015 0.00000 0.00054 0.00054 2.69514 D4 -0.00361 0.00006 0.00000 -0.00130 -0.00130 -0.00491 D5 -1.33649 0.00027 0.00000 0.00027 0.00027 -1.33622 D6 0.00502 -0.00010 0.00000 -0.00130 -0.00130 0.00372 D7 -2.69318 -0.00019 0.00000 -0.00314 -0.00314 -2.69633 D8 2.25712 0.00002 0.00000 -0.00157 -0.00157 2.25555 D9 0.84689 0.00005 0.00000 0.00363 0.00363 0.85053 D10 -2.03951 0.00001 0.00000 -0.00066 -0.00066 -2.04016 D11 0.24150 -0.00002 0.00000 -0.00175 -0.00175 0.23974 D12 1.39571 -0.00016 0.00000 -0.00114 -0.00114 1.39457 D13 -2.13842 -0.00026 0.00000 -0.00440 -0.00439 -2.14282 D14 -2.72275 0.00007 0.00000 0.00369 0.00369 -2.71907 D15 0.59937 0.00004 0.00000 0.00365 0.00365 0.60302 D16 0.00583 -0.00001 0.00000 0.00064 0.00064 0.00648 D17 -2.95523 -0.00004 0.00000 0.00060 0.00060 -2.95462 D18 2.96975 -0.00003 0.00000 -0.00291 -0.00291 2.96684 D19 0.00507 -0.00016 0.00000 -0.00381 -0.00381 0.00126 D20 0.00649 -0.00006 0.00000 -0.00297 -0.00297 0.00352 D21 -2.95818 -0.00019 0.00000 -0.00387 -0.00387 -2.96205 D22 -0.60556 0.00011 0.00000 0.00309 0.00309 -0.60247 D23 2.94977 0.00021 0.00000 -0.00131 -0.00132 2.94845 D24 2.71502 0.00000 0.00000 0.00231 0.00231 2.71733 D25 -0.01284 0.00010 0.00000 -0.00209 -0.00209 -0.01493 D26 1.74559 0.00030 0.00000 -0.00092 -0.00092 1.74467 D27 2.13626 0.00033 0.00000 0.00042 0.00042 2.13669 D28 -1.79051 0.00028 0.00000 0.00443 0.00442 -1.78609 D29 -1.39984 0.00031 0.00000 0.00577 0.00576 -1.39408 Item Value Threshold Converged? Maximum Force 0.000952 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.006739 0.001800 NO RMS Displacement 0.002131 0.001200 NO Predicted change in Energy=-6.858817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.383874 0.726165 -0.855428 2 1 0 1.364110 1.276803 -1.807926 3 1 0 1.817470 1.274859 -0.006607 4 6 0 1.382022 -0.656630 -0.856016 5 1 0 1.810644 -1.208065 -0.006723 6 1 0 1.356126 -1.207281 -1.808178 7 6 0 -0.546623 1.451820 -0.380966 8 1 0 -0.905989 1.083590 -1.353831 9 1 0 -0.371240 2.535609 -0.334626 10 6 0 -0.771367 0.737906 0.780672 11 1 0 -0.779491 1.262543 1.749594 12 6 0 -0.777012 -0.659089 0.782224 13 1 0 -0.792780 -1.181305 1.752437 14 6 0 -0.556737 -1.378074 -0.376777 15 1 0 -0.910841 -1.010765 -1.352112 16 1 0 -0.384457 -2.462165 -0.327656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100384 0.000000 3 H 1.099803 1.857496 0.000000 4 C 1.382796 2.155137 2.154474 0.000000 5 H 2.154920 3.101337 2.482934 1.099589 0.000000 6 H 2.155624 2.484096 3.101534 1.100228 1.857910 7 C 2.116248 2.391181 2.400082 2.896705 3.573759 8 H 2.370576 2.323119 3.044474 2.917392 3.800852 9 H 2.574053 2.601278 2.547064 3.679152 4.345484 10 C 2.705924 3.398752 2.758660 3.043117 3.327698 11 H 3.428409 4.153454 3.135059 3.891602 3.987148 12 C 3.044711 3.878268 3.330727 2.710214 2.760394 13 H 3.895796 4.834321 3.992541 3.436433 3.142161 14 C 2.902224 3.575782 3.579377 2.123426 2.402152 15 H 2.920504 3.258242 3.805016 2.372498 3.042282 16 H 3.683881 4.385038 4.349356 2.580614 2.548378 6 7 8 9 10 6 H 0.000000 7 C 3.567660 0.000000 8 H 3.251412 1.100547 0.000000 9 H 4.377713 1.098865 1.852861 0.000000 10 C 3.874548 1.381878 2.166501 2.153074 0.000000 11 H 4.828937 2.151590 3.111153 2.476154 1.101871 12 C 3.400143 2.421162 2.759764 3.408533 1.397007 13 H 4.158900 3.397845 3.845968 4.283571 2.151315 14 C 2.395230 2.829915 2.671404 3.918303 2.421389 15 H 2.320723 2.672098 2.094361 3.728702 2.761535 16 H 2.606973 3.917705 3.727922 4.997796 3.408598 11 12 13 14 15 11 H 0.000000 12 C 2.151391 0.000000 13 H 2.443887 1.101940 0.000000 14 C 3.397636 1.381573 2.151275 0.000000 15 H 3.847826 2.167251 3.111470 1.100720 0.000000 16 H 4.283044 2.153373 2.476714 1.098793 1.852876 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 1.467179 -0.664617 -0.251514 2 1 0 2.026298 -1.204529 0.527412 3 1 0 1.321378 -1.217361 -1.191079 4 6 0 1.442323 0.717956 -0.252101 5 1 0 1.273375 1.265108 -1.190811 6 1 0 1.977424 1.279086 0.528476 7 6 0 -0.355079 -1.420438 0.514395 8 1 0 -0.072816 -1.045756 1.509957 9 1 0 -0.222924 -2.502339 0.374648 10 6 0 -1.237876 -0.722813 -0.287838 11 1 0 -1.810741 -1.258564 -1.061735 12 6 0 -1.267296 0.673884 -0.287917 13 1 0 -1.865030 1.184719 -1.059948 14 6 0 -0.414235 1.408859 0.512610 15 1 0 -0.113657 1.048206 1.508184 16 1 0 -0.323403 2.494443 0.369081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3723722 3.8630541 2.4563122 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2111324803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene+buta transition (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000132 0.000041 -0.001815 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111660268385 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000418295 0.000070691 -0.000193430 2 1 -0.000182697 -0.000084367 0.000032716 3 1 -0.000020882 -0.000050393 0.000020157 4 6 -0.000102098 -0.000156808 -0.000061192 5 1 0.000050183 0.000034038 0.000004791 6 1 -0.000123998 0.000091709 0.000062352 7 6 -0.000118414 -0.000051402 0.000153299 8 1 0.000077281 0.000047557 -0.000255520 9 1 0.000049157 0.000002731 -0.000035777 10 6 -0.000107761 0.000580304 0.000187205 11 1 -0.000096851 0.000030104 0.000005091 12 6 -0.000130163 -0.000689097 0.000254157 13 1 0.000067904 -0.000021018 0.000004251 14 6 0.000128735 0.000240582 -0.000146875 15 1 0.000138318 -0.000057171 -0.000044908 16 1 -0.000047011 0.000012540 0.000013682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689097 RMS 0.000178421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000600939 RMS 0.000135263 Search for a saddle point. Step number 17 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11141 0.00424 0.01013 0.01368 0.02155 Eigenvalues --- 0.02241 0.02723 0.02821 0.02906 0.03213 Eigenvalues --- 0.03472 0.03873 0.04698 0.06486 0.07588 Eigenvalues --- 0.08866 0.09591 0.10195 0.10585 0.10692 Eigenvalues --- 0.11331 0.11803 0.13193 0.15108 0.15887 Eigenvalues --- 0.20066 0.24079 0.33623 0.36370 0.38455 Eigenvalues --- 0.39153 0.39733 0.40411 0.40895 0.41072 Eigenvalues --- 0.41576 0.42714 0.44808 0.60068 0.69047 Eigenvalues --- 0.72372 1.07616 Eigenvectors required to have negative eigenvalues: D7 D15 R7 D3 D13 1 0.30281 0.26377 -0.26345 -0.25004 -0.23541 D22 A23 D1 A9 D24 1 -0.22578 -0.21323 -0.21209 0.20903 -0.19416 RFO step: Lambda0=1.176037195D-07 Lambda=-4.27614347D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00207858 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07942 -0.00012 0.00000 -0.00007 -0.00007 2.07936 R2 2.07833 -0.00002 0.00000 -0.00008 -0.00008 2.07825 R3 2.61311 -0.00006 0.00000 0.00015 0.00015 2.61325 R4 4.39006 0.00008 0.00000 0.00107 0.00107 4.39112 R5 2.07792 0.00001 0.00000 0.00000 0.00000 2.07792 R6 2.07913 -0.00016 0.00000 -0.00015 -0.00015 2.07898 R7 4.48337 0.00009 0.00000 -0.00298 -0.00298 4.48039 R8 4.38553 -0.00012 0.00000 -0.00741 -0.00741 4.37812 R9 2.07973 0.00023 0.00000 0.00031 0.00031 2.08005 R10 2.07655 0.00001 0.00000 0.00009 0.00009 2.07664 R11 2.61137 0.00018 0.00000 0.00017 0.00017 2.61154 R12 2.08223 0.00002 0.00000 -0.00004 -0.00004 2.08219 R13 2.63996 0.00060 0.00000 0.00157 0.00157 2.64153 R14 2.08236 0.00001 0.00000 -0.00002 -0.00002 2.08234 R15 2.61079 0.00018 0.00000 0.00013 0.00013 2.61092 R16 2.08006 0.00001 0.00000 -0.00030 -0.00030 2.07976 R17 2.07642 -0.00002 0.00000 -0.00006 -0.00006 2.07635 A1 2.01031 0.00005 0.00000 0.00063 0.00063 2.01093 A2 2.09441 0.00003 0.00000 -0.00026 -0.00026 2.09415 A3 2.09412 -0.00004 0.00000 -0.00028 -0.00028 2.09384 A4 1.37631 0.00017 0.00000 0.00012 0.00012 1.37643 A5 2.09514 -0.00002 0.00000 -0.00006 -0.00006 2.09507 A6 2.09542 -0.00006 0.00000 -0.00098 -0.00098 2.09444 A7 1.72202 0.00005 0.00000 0.00114 0.00114 1.72316 A8 2.01154 0.00006 0.00000 0.00138 0.00138 2.01292 A9 2.05259 0.00007 0.00000 -0.00008 -0.00008 2.05251 A10 2.00357 -0.00010 0.00000 -0.00046 -0.00046 2.00311 A11 2.11429 0.00014 0.00000 0.00010 0.00009 2.11439 A12 2.09445 -0.00003 0.00000 -0.00006 -0.00006 2.09439 A13 1.39579 0.00046 0.00000 -0.00103 -0.00103 1.39475 A14 2.08795 0.00004 0.00000 0.00022 0.00023 2.08818 A15 2.11556 -0.00013 0.00000 -0.00064 -0.00065 2.11491 A16 2.06590 0.00008 0.00000 0.00042 0.00042 2.06632 A17 2.06569 0.00007 0.00000 0.00010 0.00010 2.06579 A18 2.11628 -0.00009 0.00000 -0.00026 -0.00026 2.11601 A19 2.08779 0.00003 0.00000 0.00000 0.00000 2.08780 A20 2.11576 0.00000 0.00000 -0.00043 -0.00043 2.11533 A21 2.09548 -0.00009 0.00000 -0.00074 -0.00074 2.09474 A22 2.00345 0.00003 0.00000 0.00118 0.00118 2.00463 A23 1.10808 0.00026 0.00000 0.00062 0.00062 1.10870 A24 1.40162 0.00023 0.00000 0.00168 0.00168 1.40330 D1 -1.98595 -0.00002 0.00000 -0.00111 -0.00111 -1.98706 D2 1.58520 -0.00010 0.00000 -0.00126 -0.00126 1.58394 D3 2.69514 0.00003 0.00000 -0.00167 -0.00167 2.69347 D4 -0.00491 0.00007 0.00000 -0.00289 -0.00289 -0.00779 D5 -1.33622 0.00015 0.00000 -0.00083 -0.00083 -1.33705 D6 0.00372 -0.00007 0.00000 -0.00204 -0.00204 0.00168 D7 -2.69633 -0.00003 0.00000 -0.00326 -0.00326 -2.69959 D8 2.25555 0.00005 0.00000 -0.00121 -0.00121 2.25434 D9 0.85053 0.00001 0.00000 0.00049 0.00049 0.85101 D10 -2.04016 -0.00003 0.00000 0.00098 0.00098 -2.03918 D11 0.23974 0.00003 0.00000 0.00178 0.00178 0.24152 D12 1.39457 -0.00005 0.00000 -0.00115 -0.00115 1.39342 D13 -2.14282 -0.00002 0.00000 -0.00230 -0.00230 -2.14512 D14 -2.71907 0.00001 0.00000 0.00381 0.00381 -2.71526 D15 0.60302 0.00002 0.00000 0.00375 0.00375 0.60677 D16 0.00648 0.00003 0.00000 0.00251 0.00251 0.00898 D17 -2.95462 0.00004 0.00000 0.00246 0.00246 -2.95217 D18 2.96684 -0.00005 0.00000 -0.00385 -0.00385 2.96298 D19 0.00126 -0.00010 0.00000 -0.00278 -0.00278 -0.00152 D20 0.00352 -0.00004 0.00000 -0.00389 -0.00389 -0.00037 D21 -2.96205 -0.00009 0.00000 -0.00282 -0.00282 -2.96487 D22 -0.60247 0.00000 0.00000 0.00109 0.00109 -0.60139 D23 2.94845 0.00015 0.00000 0.00079 0.00079 2.94924 D24 2.71733 -0.00006 0.00000 0.00216 0.00216 2.71950 D25 -0.01493 0.00010 0.00000 0.00187 0.00187 -0.01306 D26 1.74467 0.00030 0.00000 0.00057 0.00057 1.74524 D27 2.13669 0.00024 0.00000 0.00019 0.00019 2.13687 D28 -1.78609 0.00012 0.00000 0.00045 0.00045 -1.78564 D29 -1.39408 0.00006 0.00000 0.00007 0.00007 -1.39401 Item Value Threshold Converged? Maximum Force 0.000601 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.008888 0.001800 NO RMS Displacement 0.002079 0.001200 NO Predicted change in Energy=-2.079305D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.384538 0.726105 -0.854763 2 1 0 1.365247 1.277626 -1.806718 3 1 0 1.818300 1.273145 -0.005014 4 6 0 1.381544 -0.656763 -0.857000 5 1 0 1.811124 -1.209505 -0.009044 6 1 0 1.352455 -1.205282 -1.810210 7 6 0 -0.546119 1.451420 -0.381354 8 1 0 -0.905707 1.083455 -1.354425 9 1 0 -0.369777 2.535121 -0.335513 10 6 0 -0.772969 0.738503 0.780596 11 1 0 -0.784194 1.263996 1.748998 12 6 0 -0.776874 -0.659325 0.782814 13 1 0 -0.790671 -1.181190 1.753230 14 6 0 -0.555989 -1.378309 -0.376154 15 1 0 -0.910092 -1.010849 -1.351256 16 1 0 -0.383109 -2.462227 -0.326106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100348 0.000000 3 H 1.099761 1.857798 0.000000 4 C 1.382874 2.155016 2.154340 0.000000 5 H 2.154949 3.101010 2.482664 1.099588 0.000000 6 H 2.155033 2.482944 3.101345 1.100149 1.858654 7 C 2.116043 2.390646 2.400811 2.895956 3.574316 8 H 2.371199 2.323683 3.045834 2.916729 3.801170 9 H 2.572894 2.599240 2.547449 3.677935 4.345704 10 C 2.707285 3.399531 2.760018 3.044736 3.331037 11 H 3.431078 4.154924 3.138410 3.894992 3.993068 12 C 3.045124 3.878935 3.330171 2.710676 2.761787 13 H 3.894990 4.833942 3.990227 3.436109 3.142571 14 C 2.902288 3.576542 3.578435 2.122705 2.401351 15 H 2.920419 3.259100 3.804355 2.370921 3.040726 16 H 3.683683 4.385825 4.347678 2.579835 2.546468 6 7 8 9 10 6 H 0.000000 7 C 3.564307 0.000000 8 H 3.247361 1.100713 0.000000 9 H 4.373950 1.098912 1.852765 0.000000 10 C 3.874017 1.381969 2.166778 2.153160 0.000000 11 H 4.830172 2.151791 3.111044 2.476425 1.101848 12 C 3.399394 2.421523 2.760737 3.408939 1.397836 13 H 4.158327 3.398071 3.846996 4.283803 2.152105 14 C 2.393452 2.829751 2.672003 3.918069 2.421992 15 H 2.316801 2.671320 2.094311 3.727945 2.761128 16 H 2.606657 3.917430 3.728594 4.997375 3.409026 11 12 13 14 15 11 H 0.000000 12 C 2.152377 0.000000 13 H 2.445198 1.101927 0.000000 14 C 3.398547 1.381642 2.151327 0.000000 15 H 3.847381 2.166926 3.111448 1.100564 0.000000 16 H 4.283884 2.152954 2.476046 1.098758 1.853414 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 1.466340 -0.666681 -0.252796 2 1 0 2.024884 -1.208439 0.525209 3 1 0 1.319130 -1.217382 -1.193291 4 6 0 1.443547 0.716004 -0.251103 5 1 0 1.276770 1.264916 -1.189171 6 1 0 1.977684 1.274046 0.532233 7 6 0 -0.356387 -1.419663 0.514227 8 1 0 -0.073457 -1.045852 1.510111 9 1 0 -0.224756 -2.501623 0.374075 10 6 0 -1.240175 -0.721629 -0.286712 11 1 0 -1.816124 -1.257283 -1.058352 12 6 0 -1.266581 0.675957 -0.288082 13 1 0 -1.862241 1.187479 -1.061243 14 6 0 -0.411845 1.409543 0.512049 15 1 0 -0.111751 1.048107 1.507312 16 1 0 -0.319532 2.494849 0.367616 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3728189 3.8620820 2.4556054 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2064220653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene+buta transition (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 -0.000111 0.000718 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111658563140 A.U. after 11 cycles NFock= 10 Conv=0.24D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000263673 0.000013180 -0.000112137 2 1 -0.000170018 -0.000041343 0.000035110 3 1 -0.000000412 -0.000006439 0.000002787 4 6 -0.000144434 -0.000059355 -0.000031390 5 1 0.000062539 0.000007197 -0.000051085 6 1 0.000027753 -0.000018419 0.000037350 7 6 -0.000187634 -0.000039763 0.000119425 8 1 0.000180729 0.000023722 -0.000157800 9 1 -0.000007960 -0.000000328 -0.000010546 10 6 0.000005474 -0.000354042 0.000080819 11 1 -0.000020085 -0.000035139 -0.000011918 12 6 -0.000084670 0.000247459 0.000204505 13 1 -0.000026031 0.000029682 -0.000011849 14 6 0.000129013 0.000359960 0.000120313 15 1 0.000020628 -0.000111105 -0.000141557 16 1 -0.000048565 -0.000015267 -0.000072028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359960 RMS 0.000121180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000394658 RMS 0.000096011 Search for a saddle point. Step number 18 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11274 0.00414 0.01047 0.01346 0.02084 Eigenvalues --- 0.02226 0.02745 0.02787 0.02892 0.03191 Eigenvalues --- 0.03509 0.04040 0.04542 0.06443 0.07600 Eigenvalues --- 0.08837 0.09588 0.10136 0.10584 0.10629 Eigenvalues --- 0.11273 0.11743 0.13207 0.15120 0.15714 Eigenvalues --- 0.20059 0.23974 0.33625 0.36375 0.38395 Eigenvalues --- 0.39248 0.39813 0.40416 0.40917 0.41072 Eigenvalues --- 0.41581 0.42698 0.45229 0.60523 0.69110 Eigenvalues --- 0.72366 1.06934 Eigenvectors required to have negative eigenvalues: D7 D15 R7 D3 D13 1 0.29778 0.27248 -0.26306 -0.25586 -0.24665 D1 D22 A23 A9 D14 1 -0.22458 -0.22002 -0.20895 0.20418 0.19145 RFO step: Lambda0=1.482416648D-08 Lambda=-2.19944704D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107218 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07936 -0.00011 0.00000 -0.00010 -0.00010 2.07925 R2 2.07825 0.00000 0.00000 -0.00008 -0.00008 2.07817 R3 2.61325 -0.00005 0.00000 -0.00010 -0.00010 2.61315 R4 4.39112 0.00000 0.00000 -0.00101 -0.00101 4.39012 R5 2.07792 -0.00002 0.00000 0.00007 0.00007 2.07799 R6 2.07898 -0.00009 0.00000 0.00006 0.00006 2.07904 R7 4.48039 0.00005 0.00000 -0.00258 -0.00258 4.47781 R8 4.37812 -0.00001 0.00000 -0.00046 -0.00046 4.37766 R9 2.08005 0.00012 0.00000 0.00022 0.00022 2.08026 R10 2.07664 0.00000 0.00000 0.00001 0.00001 2.07665 R11 2.61154 0.00009 0.00000 -0.00022 -0.00022 2.61133 R12 2.08219 -0.00003 0.00000 0.00000 0.00000 2.08219 R13 2.64153 -0.00039 0.00000 -0.00098 -0.00098 2.64054 R14 2.08234 -0.00002 0.00000 -0.00005 -0.00005 2.08229 R15 2.61092 0.00009 0.00000 0.00003 0.00003 2.61096 R16 2.07976 0.00008 0.00000 0.00008 0.00008 2.07984 R17 2.07635 0.00000 0.00000 0.00008 0.00008 2.07643 A1 2.01093 -0.00001 0.00000 0.00039 0.00039 2.01132 A2 2.09415 0.00007 0.00000 0.00009 0.00009 2.09424 A3 2.09384 -0.00002 0.00000 0.00019 0.00019 2.09402 A4 1.37643 0.00005 0.00000 0.00011 0.00011 1.37654 A5 2.09507 -0.00002 0.00000 -0.00023 -0.00023 2.09484 A6 2.09444 0.00003 0.00000 -0.00003 -0.00003 2.09441 A7 1.72316 -0.00003 0.00000 0.00080 0.00080 1.72396 A8 2.01292 -0.00002 0.00000 -0.00063 -0.00064 2.01229 A9 2.05251 0.00010 0.00000 0.00034 0.00034 2.05285 A10 2.00311 -0.00005 0.00000 -0.00046 -0.00046 2.00265 A11 2.11439 0.00010 0.00000 0.00097 0.00096 2.11535 A12 2.09439 -0.00004 0.00000 -0.00002 -0.00002 2.09437 A13 1.39475 0.00035 0.00000 0.00129 0.00129 1.39605 A14 2.08818 0.00003 0.00000 0.00002 0.00002 2.08820 A15 2.11491 0.00000 0.00000 0.00023 0.00023 2.11514 A16 2.06632 -0.00002 0.00000 -0.00007 -0.00007 2.06625 A17 2.06579 0.00001 0.00000 0.00004 0.00004 2.06583 A18 2.11601 -0.00005 0.00000 -0.00020 -0.00020 2.11582 A19 2.08780 0.00005 0.00000 0.00015 0.00015 2.08794 A20 2.11533 0.00007 0.00000 0.00086 0.00086 2.11620 A21 2.09474 -0.00002 0.00000 0.00002 0.00002 2.09476 A22 2.00463 -0.00009 0.00000 -0.00095 -0.00095 2.00368 A23 1.10870 0.00018 0.00000 0.00040 0.00040 1.10910 A24 1.40330 0.00015 0.00000 0.00109 0.00109 1.40439 D1 -1.98706 -0.00001 0.00000 0.00090 0.00091 -1.98616 D2 1.58394 -0.00008 0.00000 -0.00075 -0.00075 1.58319 D3 2.69347 0.00002 0.00000 -0.00118 -0.00118 2.69229 D4 -0.00779 0.00008 0.00000 0.00130 0.00130 -0.00650 D5 -1.33705 0.00012 0.00000 -0.00018 -0.00018 -1.33723 D6 0.00168 -0.00006 0.00000 -0.00296 -0.00296 -0.00128 D7 -2.69959 0.00000 0.00000 -0.00048 -0.00048 -2.70007 D8 2.25434 0.00004 0.00000 -0.00196 -0.00196 2.25238 D9 0.85101 -0.00006 0.00000 0.00060 0.00060 0.85162 D10 -2.03918 0.00005 0.00000 0.00151 0.00151 -2.03767 D11 0.24152 0.00006 0.00000 0.00209 0.00209 0.24361 D12 1.39342 -0.00005 0.00000 -0.00030 -0.00030 1.39312 D13 -2.14512 -0.00004 0.00000 0.00097 0.00097 -2.14415 D14 -2.71526 -0.00002 0.00000 0.00027 0.00027 -2.71499 D15 0.60677 -0.00006 0.00000 -0.00094 -0.00094 0.60583 D16 0.00898 -0.00001 0.00000 0.00152 0.00153 0.01051 D17 -2.95217 -0.00004 0.00000 0.00031 0.00031 -2.95186 D18 2.96298 0.00005 0.00000 -0.00068 -0.00068 2.96230 D19 -0.00152 -0.00003 0.00000 -0.00062 -0.00062 -0.00214 D20 -0.00037 0.00001 0.00000 -0.00189 -0.00189 -0.00226 D21 -2.96487 -0.00007 0.00000 -0.00183 -0.00183 -2.96670 D22 -0.60139 0.00001 0.00000 0.00066 0.00066 -0.60072 D23 2.94924 0.00015 0.00000 0.00108 0.00108 2.95032 D24 2.71950 -0.00007 0.00000 0.00073 0.00073 2.72022 D25 -0.01306 0.00008 0.00000 0.00115 0.00115 -0.01191 D26 1.74524 0.00023 0.00000 0.00061 0.00061 1.74585 D27 2.13687 0.00019 0.00000 0.00021 0.00021 2.13708 D28 -1.78564 0.00010 0.00000 0.00040 0.00040 -1.78525 D29 -1.39401 0.00007 0.00000 0.00000 0.00000 -1.39401 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.004032 0.001800 NO RMS Displacement 0.001072 0.001200 YES Predicted change in Energy=-1.092369D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385025 0.725590 -0.854828 2 1 0 1.365949 1.277740 -1.806359 3 1 0 1.817769 1.271982 -0.004199 4 6 0 1.381042 -0.657220 -0.857871 5 1 0 1.811467 -1.210564 -0.010685 6 1 0 1.352612 -1.205149 -1.811477 7 6 0 -0.546659 1.451465 -0.381107 8 1 0 -0.904634 1.083594 -1.354938 9 1 0 -0.370666 2.535229 -0.335259 10 6 0 -0.773391 0.738574 0.780746 11 1 0 -0.786327 1.264298 1.748999 12 6 0 -0.776551 -0.658735 0.783400 13 1 0 -0.789673 -1.180329 1.753939 14 6 0 -0.555666 -1.377740 -0.375575 15 1 0 -0.909435 -1.011054 -1.351136 16 1 0 -0.383154 -2.461761 -0.325569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100294 0.000000 3 H 1.099719 1.857944 0.000000 4 C 1.382819 2.154978 2.154369 0.000000 5 H 2.154790 3.100740 2.482562 1.099627 0.000000 6 H 2.154990 2.482930 3.101419 1.100182 1.858341 7 C 2.117241 2.391567 2.400999 2.896530 3.575523 8 H 2.370826 2.323149 3.044908 2.915789 3.800971 9 H 2.574334 2.600239 2.548459 3.678768 4.347184 10 C 2.708141 3.400086 2.759487 3.045469 3.332715 11 H 3.432913 4.156086 3.139280 3.896856 3.996243 12 C 3.045087 3.879059 3.328434 2.710899 2.762774 13 H 3.894548 4.833688 3.987936 3.436160 3.143364 14 C 2.901717 3.576496 3.576610 2.121932 2.400918 15 H 2.920069 3.259322 3.803174 2.369556 3.039724 16 H 3.683175 4.385883 4.346053 2.579166 2.545782 6 7 8 9 10 6 H 0.000000 7 C 3.565219 0.000000 8 H 3.246835 1.100827 0.000000 9 H 4.374852 1.098918 1.852595 0.000000 10 C 3.875250 1.381854 2.167350 2.153049 0.000000 11 H 4.832206 2.151702 3.111442 2.476322 1.101847 12 C 3.400777 2.421130 2.761269 3.408453 1.397316 13 H 4.159590 3.397619 3.847555 4.283187 2.151642 14 C 2.394395 2.829225 2.671909 3.917547 2.421419 15 H 2.316559 2.671434 2.094657 3.728055 2.761272 16 H 2.607658 3.917034 3.728416 4.997015 3.408572 11 12 13 14 15 11 H 0.000000 12 C 2.151867 0.000000 13 H 2.444634 1.101898 0.000000 14 C 3.398144 1.381658 2.151409 0.000000 15 H 3.847494 2.167493 3.111991 1.100605 0.000000 16 H 4.283677 2.153015 2.476223 1.098800 1.852920 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 1.462536 -0.675279 -0.253598 2 1 0 2.017829 -1.221341 0.523648 3 1 0 1.310230 -1.224200 -1.194273 4 6 0 1.448121 0.707461 -0.250358 5 1 0 1.285643 1.258232 -1.188138 6 1 0 1.986768 1.261378 0.532863 7 6 0 -0.365659 -1.417525 0.514181 8 1 0 -0.078331 -1.045799 1.509712 9 1 0 -0.241160 -2.500325 0.373953 10 6 0 -1.245134 -0.713795 -0.286325 11 1 0 -1.825962 -1.245888 -1.056768 12 6 0 -1.262408 0.683413 -0.288173 13 1 0 -1.854604 1.198574 -1.061538 14 6 0 -0.402827 1.411454 0.511862 15 1 0 -0.104172 1.048697 1.507122 16 1 0 -0.304009 2.496290 0.367891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3743192 3.8609246 2.4553689 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2066212089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene+buta transition (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000097 -0.000081 0.003108 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111657390233 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177602 0.000017545 -0.000073816 2 1 -0.000180098 -0.000015519 0.000036636 3 1 0.000033352 0.000003610 -0.000009829 4 6 0.000061892 -0.000082869 -0.000005278 5 1 0.000022262 0.000006023 -0.000022033 6 1 -0.000048369 -0.000006655 0.000042261 7 6 -0.000145366 0.000068399 -0.000067279 8 1 0.000165459 0.000007183 -0.000036130 9 1 -0.000002706 -0.000002756 -0.000001427 10 6 -0.000070179 0.000198461 0.000112822 11 1 0.000033881 0.000006359 0.000004231 12 6 -0.000080857 -0.000296993 0.000113212 13 1 -0.000051071 -0.000017771 -0.000002478 14 6 0.000157849 0.000176345 0.000016158 15 1 -0.000047354 -0.000051306 -0.000074450 16 1 -0.000026296 -0.000010054 -0.000032599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296993 RMS 0.000089539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270091 RMS 0.000073721 Search for a saddle point. Step number 19 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 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 --- -0.11571 0.00426 0.01008 0.01316 0.01696 Eigenvalues --- 0.02192 0.02676 0.02777 0.03132 0.03279 Eigenvalues --- 0.03711 0.04069 0.04337 0.06390 0.07667 Eigenvalues --- 0.08923 0.09597 0.10022 0.10571 0.10663 Eigenvalues --- 0.11234 0.11660 0.13243 0.15184 0.15565 Eigenvalues --- 0.20101 0.23893 0.33591 0.36379 0.38370 Eigenvalues --- 0.39365 0.39885 0.40420 0.40944 0.41073 Eigenvalues --- 0.41587 0.42714 0.45862 0.60931 0.69131 Eigenvalues --- 0.72395 1.06391 Eigenvectors required to have negative eigenvalues: D7 D15 D13 D3 R7 1 -0.30938 -0.27272 0.24494 0.24094 0.23075 D22 D1 A23 A9 D24 1 0.22490 0.22163 0.21524 -0.20251 0.19878 RFO step: Lambda0=7.309603817D-08 Lambda=-1.87086330D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00152195 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07925 -0.00005 0.00000 0.00009 0.00009 2.07934 R2 2.07817 0.00001 0.00000 -0.00012 -0.00012 2.07805 R3 2.61315 0.00003 0.00000 0.00014 0.00014 2.61329 R4 4.39012 -0.00001 0.00000 -0.00472 -0.00472 4.38540 R5 2.07799 -0.00001 0.00000 0.00011 0.00011 2.07810 R6 2.07904 -0.00008 0.00000 0.00007 0.00007 2.07911 R7 4.47781 0.00014 0.00000 -0.00378 -0.00378 4.47403 R8 4.37766 -0.00005 0.00000 -0.00498 -0.00498 4.37268 R9 2.08026 0.00001 0.00000 -0.00016 -0.00016 2.08010 R10 2.07665 0.00000 0.00000 -0.00003 -0.00003 2.07662 R11 2.61133 0.00014 0.00000 0.00001 0.00001 2.61134 R12 2.08219 0.00001 0.00000 -0.00004 -0.00004 2.08215 R13 2.64054 0.00026 0.00000 0.00064 0.00064 2.64118 R14 2.08229 0.00001 0.00000 -0.00004 -0.00004 2.08225 R15 2.61096 0.00008 0.00000 0.00034 0.00034 2.61129 R16 2.07984 0.00002 0.00000 -0.00013 -0.00013 2.07971 R17 2.07643 0.00000 0.00000 0.00008 0.00008 2.07651 A1 2.01132 -0.00001 0.00000 0.00111 0.00111 2.01243 A2 2.09424 0.00004 0.00000 0.00006 0.00006 2.09430 A3 2.09402 -0.00001 0.00000 0.00003 0.00003 2.09405 A4 1.37654 0.00011 0.00000 0.00177 0.00177 1.37831 A5 2.09484 0.00000 0.00000 -0.00015 -0.00015 2.09469 A6 2.09441 0.00002 0.00000 -0.00049 -0.00049 2.09393 A7 1.72396 -0.00001 0.00000 0.00074 0.00074 1.72470 A8 2.01229 -0.00001 0.00000 -0.00002 -0.00002 2.01227 A9 2.05285 0.00008 0.00000 0.00123 0.00122 2.05408 A10 2.00265 -0.00001 0.00000 0.00019 0.00019 2.00284 A11 2.11535 0.00003 0.00000 0.00017 0.00017 2.11552 A12 2.09437 -0.00001 0.00000 0.00011 0.00011 2.09448 A13 1.39605 0.00027 0.00000 0.00090 0.00090 1.39695 A14 2.08820 0.00001 0.00000 0.00017 0.00017 2.08837 A15 2.11514 -0.00003 0.00000 -0.00040 -0.00040 2.11474 A16 2.06625 0.00002 0.00000 0.00029 0.00029 2.06654 A17 2.06583 0.00004 0.00000 0.00037 0.00037 2.06620 A18 2.11582 -0.00004 0.00000 -0.00021 -0.00021 2.11561 A19 2.08794 0.00001 0.00000 -0.00039 -0.00039 2.08756 A20 2.11620 -0.00002 0.00000 -0.00041 -0.00041 2.11579 A21 2.09476 0.00000 0.00000 -0.00019 -0.00019 2.09457 A22 2.00368 -0.00002 0.00000 -0.00020 -0.00021 2.00348 A23 1.10910 0.00017 0.00000 -0.00057 -0.00057 1.10852 A24 1.40439 0.00013 0.00000 0.00043 0.00043 1.40482 D1 -1.98616 -0.00001 0.00000 0.00073 0.00073 -1.98543 D2 1.58319 -0.00005 0.00000 -0.00219 -0.00219 1.58100 D3 2.69229 0.00003 0.00000 -0.00021 -0.00021 2.69208 D4 -0.00650 0.00003 0.00000 0.00145 0.00145 -0.00504 D5 -1.33723 0.00012 0.00000 0.00197 0.00197 -1.33526 D6 -0.00128 -0.00001 0.00000 -0.00353 -0.00353 -0.00481 D7 -2.70007 -0.00002 0.00000 -0.00186 -0.00186 -2.70193 D8 2.25238 0.00008 0.00000 -0.00134 -0.00134 2.25104 D9 0.85162 0.00003 0.00000 0.00159 0.00159 0.85321 D10 -2.03767 -0.00001 0.00000 0.00117 0.00116 -2.03651 D11 0.24361 0.00003 0.00000 0.00239 0.00239 0.24600 D12 1.39312 -0.00002 0.00000 -0.00103 -0.00103 1.39209 D13 -2.14415 -0.00001 0.00000 0.00025 0.00025 -2.14390 D14 -2.71499 -0.00002 0.00000 -0.00010 -0.00010 -2.71509 D15 0.60583 -0.00002 0.00000 -0.00050 -0.00050 0.60533 D16 0.01051 -0.00001 0.00000 0.00126 0.00126 0.01177 D17 -2.95186 -0.00001 0.00000 0.00086 0.00086 -2.95100 D18 2.96230 0.00004 0.00000 -0.00118 -0.00118 2.96112 D19 -0.00214 -0.00001 0.00000 0.00026 0.00026 -0.00188 D20 -0.00226 0.00004 0.00000 -0.00157 -0.00157 -0.00382 D21 -2.96670 -0.00001 0.00000 -0.00012 -0.00012 -2.96682 D22 -0.60072 -0.00002 0.00000 -0.00159 -0.00159 -0.60231 D23 2.95032 0.00010 0.00000 0.00077 0.00077 2.95109 D24 2.72022 -0.00007 0.00000 -0.00020 -0.00020 2.72003 D25 -0.01191 0.00005 0.00000 0.00216 0.00216 -0.00975 D26 1.74585 0.00017 0.00000 0.00235 0.00235 1.74820 D27 2.13708 0.00015 0.00000 0.00218 0.00218 2.13926 D28 -1.78525 0.00007 0.00000 0.00011 0.00011 -1.78513 D29 -1.39401 0.00005 0.00000 -0.00006 -0.00006 -1.39407 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.004670 0.001800 NO RMS Displacement 0.001522 0.001200 NO Predicted change in Energy=-8.989999D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385590 0.724834 -0.854269 2 1 0 1.364757 1.277886 -1.805293 3 1 0 1.817954 1.270133 -0.002826 4 6 0 1.380406 -0.658044 -0.858470 5 1 0 1.812581 -1.212365 -0.012739 6 1 0 1.350641 -1.204701 -1.812809 7 6 0 -0.547036 1.451844 -0.381163 8 1 0 -0.903488 1.083228 -1.355173 9 1 0 -0.370855 2.535579 -0.335774 10 6 0 -0.774356 0.739425 0.780872 11 1 0 -0.788798 1.265528 1.748875 12 6 0 -0.776654 -0.658223 0.783696 13 1 0 -0.789117 -1.180062 1.754090 14 6 0 -0.553991 -1.377079 -0.375243 15 1 0 -0.908372 -1.010920 -1.350704 16 1 0 -0.381553 -2.461144 -0.324986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100340 0.000000 3 H 1.099657 1.858584 0.000000 4 C 1.382894 2.155120 2.154401 0.000000 5 H 2.154816 3.100830 2.482524 1.099685 0.000000 6 H 2.154791 2.482639 3.101487 1.100219 1.858413 7 C 2.118353 2.390264 2.401944 2.897323 3.577924 8 H 2.370491 2.320654 3.044671 2.914603 3.801171 9 H 2.575409 2.598774 2.550116 3.679585 4.349577 10 C 2.709108 3.399117 2.759693 3.046861 3.336397 11 H 3.434628 4.155727 3.140643 3.899208 4.001301 12 C 3.044844 3.877760 3.327036 2.711018 2.765053 13 H 3.893779 4.832173 3.985854 3.435812 3.145085 14 C 2.899910 3.574280 3.573871 2.119531 2.399834 15 H 2.919169 3.257667 3.801688 2.367555 3.038801 16 H 3.681493 4.384205 4.343276 2.576873 2.543850 6 7 8 9 10 6 H 0.000000 7 C 3.564832 0.000000 8 H 3.244248 1.100741 0.000000 9 H 4.374343 1.098900 1.852619 0.000000 10 C 3.875877 1.381862 2.167387 2.153109 0.000000 11 H 4.833718 2.151796 3.111511 2.476584 1.101827 12 C 3.400862 2.421158 2.761068 3.408556 1.397653 13 H 4.159560 3.397770 3.847477 4.283511 2.152163 14 C 2.392475 2.828938 2.671240 3.917140 2.421725 15 H 2.313921 2.671288 2.094158 3.727822 2.761392 16 H 2.606293 3.916889 3.727770 4.996745 3.408938 11 12 13 14 15 11 H 0.000000 12 C 2.152333 0.000000 13 H 2.445596 1.101879 0.000000 14 C 3.398586 1.381837 2.151316 0.000000 15 H 3.847584 2.167350 3.111684 1.100537 0.000000 16 H 4.284254 2.153092 2.475850 1.098843 1.852777 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 1.455027 -0.690585 -0.254861 2 1 0 2.002631 -1.244004 0.522702 3 1 0 1.295653 -1.236311 -1.196151 4 6 0 1.455741 0.692298 -0.249430 5 1 0 1.301508 1.246188 -1.186834 6 1 0 2.000032 1.238601 0.535288 7 6 0 -0.381574 -1.413856 0.514032 8 1 0 -0.088603 -1.045003 1.508892 9 1 0 -0.268748 -2.497891 0.373612 10 6 0 -1.253886 -0.700526 -0.285827 11 1 0 -1.841812 -1.226188 -1.055271 12 6 0 -1.255002 0.697125 -0.287772 13 1 0 -1.840949 1.219401 -1.061097 14 6 0 -0.385805 1.415078 0.511299 15 1 0 -0.091574 1.049152 1.506642 16 1 0 -0.275143 2.498847 0.367576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3751381 3.8608279 2.4551468 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2079658811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene+buta transition (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000165 -0.000115 0.005526 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111656717211 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085278 0.000080911 -0.000065104 2 1 -0.000045257 -0.000028000 0.000089099 3 1 0.000080179 0.000033927 -0.000059436 4 6 0.000094322 -0.000105992 0.000024008 5 1 0.000022848 0.000021165 -0.000033682 6 1 0.000025317 -0.000020204 0.000024156 7 6 -0.000027841 0.000036081 -0.000010874 8 1 0.000098881 0.000009898 -0.000065031 9 1 -0.000022043 -0.000001403 0.000001375 10 6 -0.000068339 -0.000280220 0.000058520 11 1 0.000047559 -0.000021088 0.000000495 12 6 0.000057420 0.000104153 0.000112324 13 1 -0.000111787 0.000031081 0.000009462 14 6 0.000087962 0.000185658 0.000078860 15 1 -0.000135803 -0.000042194 -0.000143184 16 1 -0.000018141 -0.000003774 -0.000020991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280220 RMS 0.000079155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240508 RMS 0.000062410 Search for a saddle point. Step number 20 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11325 0.00529 0.00917 0.01327 0.01576 Eigenvalues --- 0.02215 0.02665 0.02829 0.03121 0.03290 Eigenvalues --- 0.03776 0.04092 0.04200 0.06409 0.07595 Eigenvalues --- 0.08950 0.09584 0.09936 0.10581 0.10609 Eigenvalues --- 0.11240 0.11579 0.13247 0.15204 0.15451 Eigenvalues --- 0.20132 0.23903 0.33487 0.36371 0.38355 Eigenvalues --- 0.39378 0.39912 0.40422 0.40947 0.41074 Eigenvalues --- 0.41587 0.42725 0.45964 0.61365 0.69257 Eigenvalues --- 0.72404 1.05585 Eigenvectors required to have negative eigenvalues: D7 D15 D3 D13 R7 1 0.29032 0.27315 -0.25253 -0.24915 -0.23956 D22 D1 A23 D24 A9 1 -0.23354 -0.22951 -0.21765 -0.19996 0.19992 RFO step: Lambda0=4.798148428D-08 Lambda=-1.31802519D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00184364 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07934 -0.00012 0.00000 -0.00011 -0.00011 2.07923 R2 2.07805 0.00000 0.00000 0.00001 0.00001 2.07806 R3 2.61329 0.00007 0.00000 -0.00005 -0.00005 2.61324 R4 4.38540 -0.00003 0.00000 -0.00341 -0.00341 4.38199 R5 2.07810 -0.00003 0.00000 -0.00007 -0.00007 2.07804 R6 2.07911 -0.00005 0.00000 0.00002 0.00002 2.07913 R7 4.47403 0.00012 0.00000 -0.00003 -0.00003 4.47400 R8 4.37268 0.00002 0.00000 0.00115 0.00115 4.37383 R9 2.08010 0.00006 0.00000 0.00007 0.00007 2.08017 R10 2.07662 0.00000 0.00000 -0.00002 -0.00002 2.07660 R11 2.61134 0.00012 0.00000 -0.00011 -0.00011 2.61123 R12 2.08215 -0.00001 0.00000 0.00003 0.00003 2.08219 R13 2.64118 -0.00024 0.00000 -0.00028 -0.00028 2.64090 R14 2.08225 -0.00001 0.00000 -0.00001 -0.00001 2.08224 R15 2.61129 0.00002 0.00000 -0.00007 -0.00007 2.61122 R16 2.07971 0.00010 0.00000 0.00013 0.00013 2.07984 R17 2.07651 0.00000 0.00000 -0.00003 -0.00003 2.07648 A1 2.01243 -0.00008 0.00000 -0.00026 -0.00026 2.01217 A2 2.09430 0.00006 0.00000 0.00007 0.00007 2.09437 A3 2.09405 0.00002 0.00000 0.00033 0.00033 2.09438 A4 1.37831 0.00000 0.00000 0.00078 0.00078 1.37909 A5 2.09469 -0.00001 0.00000 0.00007 0.00007 2.09476 A6 2.09393 0.00003 0.00000 0.00011 0.00011 2.09404 A7 1.72470 -0.00003 0.00000 -0.00162 -0.00162 1.72308 A8 2.01227 -0.00003 0.00000 -0.00022 -0.00022 2.01205 A9 2.05408 0.00008 0.00000 0.00130 0.00130 2.05538 A10 2.00284 0.00000 0.00000 -0.00009 -0.00009 2.00275 A11 2.11552 0.00001 0.00000 0.00041 0.00041 2.11593 A12 2.09448 -0.00002 0.00000 0.00003 0.00003 2.09451 A13 1.39695 0.00017 0.00000 0.00192 0.00193 1.39887 A14 2.08837 -0.00001 0.00000 -0.00013 -0.00013 2.08824 A15 2.11474 0.00005 0.00000 0.00047 0.00047 2.11521 A16 2.06654 -0.00004 0.00000 -0.00023 -0.00023 2.06631 A17 2.06620 -0.00001 0.00000 -0.00013 -0.00013 2.06607 A18 2.11561 -0.00005 0.00000 -0.00013 -0.00013 2.11548 A19 2.08756 0.00007 0.00000 0.00041 0.00041 2.08797 A20 2.11579 0.00006 0.00000 -0.00004 -0.00004 2.11575 A21 2.09457 -0.00003 0.00000 -0.00006 -0.00006 2.09451 A22 2.00348 -0.00005 0.00000 0.00019 0.00019 2.00367 A23 1.10852 0.00012 0.00000 0.00015 0.00015 1.10867 A24 1.40482 0.00008 0.00000 -0.00094 -0.00094 1.40387 D1 -1.98543 -0.00002 0.00000 0.00173 0.00173 -1.98370 D2 1.58100 -0.00002 0.00000 0.00132 0.00132 1.58232 D3 2.69208 -0.00001 0.00000 0.00183 0.00183 2.69391 D4 -0.00504 -0.00001 0.00000 0.00197 0.00197 -0.00308 D5 -1.33526 0.00006 0.00000 0.00220 0.00220 -1.33306 D6 -0.00481 0.00002 0.00000 0.00155 0.00155 -0.00326 D7 -2.70193 0.00002 0.00000 0.00168 0.00168 -2.70025 D8 2.25104 0.00009 0.00000 0.00192 0.00192 2.25296 D9 0.85321 -0.00007 0.00000 -0.00212 -0.00212 0.85109 D10 -2.03651 -0.00001 0.00000 -0.00255 -0.00255 -2.03906 D11 0.24600 0.00000 0.00000 -0.00294 -0.00294 0.24306 D12 1.39209 -0.00003 0.00000 0.00058 0.00058 1.39267 D13 -2.14390 -0.00005 0.00000 0.00152 0.00152 -2.14238 D14 -2.71509 -0.00001 0.00000 -0.00067 -0.00067 -2.71575 D15 0.60533 -0.00002 0.00000 -0.00136 -0.00136 0.60397 D16 0.01177 -0.00003 0.00000 0.00030 0.00030 0.01207 D17 -2.95100 -0.00004 0.00000 -0.00039 -0.00039 -2.95139 D18 2.96112 0.00007 0.00000 0.00206 0.00206 2.96317 D19 -0.00188 0.00000 0.00000 0.00102 0.00102 -0.00086 D20 -0.00382 0.00006 0.00000 0.00136 0.00136 -0.00247 D21 -2.96682 -0.00001 0.00000 0.00032 0.00032 -2.96650 D22 -0.60231 -0.00001 0.00000 0.00083 0.00083 -0.60148 D23 2.95109 0.00006 0.00000 0.00051 0.00051 2.95160 D24 2.72003 -0.00007 0.00000 -0.00016 -0.00017 2.71986 D25 -0.00975 0.00000 0.00000 -0.00048 -0.00048 -0.01024 D26 1.74820 0.00010 0.00000 -0.00085 -0.00085 1.74735 D27 2.13926 0.00009 0.00000 0.00006 0.00005 2.13931 D28 -1.78513 0.00003 0.00000 -0.00060 -0.00060 -1.78573 D29 -1.39407 0.00002 0.00000 0.00031 0.00030 -1.39377 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.005227 0.001800 NO RMS Displacement 0.001844 0.001200 NO Predicted change in Energy=-6.351165D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385161 0.724754 -0.855527 2 1 0 1.362884 1.276113 -1.807432 3 1 0 1.817799 1.272193 -0.005592 4 6 0 1.380902 -0.658108 -0.857228 5 1 0 1.812817 -1.210660 -0.010254 6 1 0 1.352301 -1.206623 -1.810547 7 6 0 -0.547048 1.452190 -0.380351 8 1 0 -0.903259 1.084360 -1.354787 9 1 0 -0.370719 2.535858 -0.334177 10 6 0 -0.773632 0.738821 0.781174 11 1 0 -0.787611 1.264267 1.749561 12 6 0 -0.776664 -0.658681 0.783347 13 1 0 -0.790528 -1.180836 1.753545 14 6 0 -0.554220 -1.376945 -0.375958 15 1 0 -0.907655 -1.009601 -1.351393 16 1 0 -0.382818 -2.461184 -0.326298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100280 0.000000 3 H 1.099661 1.858383 0.000000 4 C 1.382869 2.155092 2.154582 0.000000 5 H 2.154809 3.101020 2.482862 1.099650 0.000000 6 H 2.154846 2.482761 3.101464 1.100229 1.858264 7 C 2.118582 2.390692 2.401113 2.897888 3.577248 8 H 2.369692 2.318849 3.042985 2.915673 3.801572 9 H 2.575853 2.600542 2.548416 3.680105 4.348465 10 C 2.709129 3.399157 2.760254 3.045946 3.334150 11 H 3.434895 4.156558 3.141463 3.897862 3.998055 12 C 3.045207 3.877271 3.328954 2.710457 2.764036 13 H 3.895145 4.832633 3.989396 3.435766 3.144723 14 C 2.899711 3.572552 3.575133 2.119680 2.400887 15 H 2.917341 3.253892 3.800771 2.367538 3.039744 16 H 3.681852 4.382764 4.345534 2.577533 2.546469 6 7 8 9 10 6 H 0.000000 7 C 3.566830 0.000000 8 H 3.247133 1.100777 0.000000 9 H 4.376601 1.098891 1.852590 0.000000 10 C 3.875741 1.381802 2.167609 2.153066 0.000000 11 H 4.833104 2.151676 3.111707 2.476431 1.101845 12 C 3.400150 2.421299 2.761491 3.408626 1.397507 13 H 4.158742 3.397884 3.847798 4.283531 2.151946 14 C 2.392045 2.829147 2.671695 3.917326 2.421479 15 H 2.314529 2.670838 2.093969 3.727373 2.760939 16 H 2.605294 3.917191 3.728207 4.997063 3.408704 11 12 13 14 15 11 H 0.000000 12 C 2.152073 0.000000 13 H 2.445109 1.101873 0.000000 14 C 3.398280 1.381800 2.151530 0.000000 15 H 3.847181 2.167352 3.111861 1.100604 0.000000 16 H 4.283928 2.153008 2.476139 1.098826 1.852934 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 1.456291 -0.688658 -0.253588 2 1 0 2.004019 -1.239638 0.525534 3 1 0 1.298726 -1.236756 -1.193809 4 6 0 1.454429 0.694207 -0.250750 5 1 0 1.298482 1.246101 -1.189005 6 1 0 1.998350 1.243107 0.532425 7 6 0 -0.380219 -1.414773 0.513468 8 1 0 -0.087258 -1.046297 1.508510 9 1 0 -0.266307 -2.498596 0.372351 10 6 0 -1.252608 -0.701670 -0.286406 11 1 0 -1.839716 -1.227474 -1.056404 12 6 0 -1.255780 0.695832 -0.287422 13 1 0 -1.843455 1.217630 -1.059749 14 6 0 -0.387469 1.414364 0.512029 15 1 0 -0.091976 1.047666 1.506788 16 1 0 -0.278728 2.498450 0.369373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3748373 3.8611275 2.4552290 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2088112710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene+buta transition (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 0.000007 -0.000637 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655851023 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018909 0.000024406 -0.000031491 2 1 -0.000040796 -0.000021116 0.000046244 3 1 0.000085054 0.000003927 -0.000043438 4 6 0.000151170 -0.000042340 -0.000041573 5 1 0.000007422 0.000015533 -0.000007180 6 1 0.000005635 -0.000009328 0.000019804 7 6 -0.000043368 0.000002091 -0.000029143 8 1 0.000056236 0.000013277 -0.000019411 9 1 -0.000017450 0.000000523 0.000002331 10 6 -0.000144489 -0.000016032 0.000077087 11 1 0.000052772 -0.000004990 0.000002284 12 6 -0.000003811 -0.000064863 0.000072325 13 1 -0.000060490 0.000001530 -0.000003446 14 6 0.000047611 0.000174603 0.000101998 15 1 -0.000114522 -0.000072021 -0.000107757 16 1 0.000000116 -0.000005201 -0.000038635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174603 RMS 0.000058972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245087 RMS 0.000061955 Search for a saddle point. Step number 21 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.11602 0.00472 0.00951 0.01386 0.01540 Eigenvalues --- 0.02206 0.02687 0.02842 0.03068 0.03320 Eigenvalues --- 0.03792 0.04092 0.04118 0.06376 0.07469 Eigenvalues --- 0.08936 0.09556 0.09854 0.10549 0.10588 Eigenvalues --- 0.11247 0.11482 0.13257 0.15235 0.15419 Eigenvalues --- 0.20133 0.23870 0.33414 0.36367 0.38343 Eigenvalues --- 0.39406 0.39950 0.40423 0.40954 0.41073 Eigenvalues --- 0.41589 0.42727 0.46210 0.61593 0.69318 Eigenvalues --- 0.72397 1.04732 Eigenvectors required to have negative eigenvalues: D7 D15 D3 D13 D1 1 0.28327 0.28183 -0.26628 -0.25692 -0.23911 D22 A23 R7 D24 A13 1 -0.23529 -0.21894 -0.21707 -0.20189 -0.19553 RFO step: Lambda0=2.285108358D-08 Lambda=-1.09942349D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186560 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07923 -0.00009 0.00000 -0.00002 -0.00002 2.07921 R2 2.07806 0.00000 0.00000 -0.00005 -0.00005 2.07801 R3 2.61324 0.00000 0.00000 -0.00003 -0.00003 2.61322 R4 4.38199 0.00006 0.00000 -0.00539 -0.00539 4.37660 R5 2.07804 -0.00001 0.00000 0.00001 0.00001 2.07804 R6 2.07913 -0.00006 0.00000 0.00006 0.00006 2.07919 R7 4.47400 0.00018 0.00000 -0.00021 -0.00021 4.47379 R8 4.37383 0.00000 0.00000 0.00144 0.00144 4.37526 R9 2.08017 0.00002 0.00000 -0.00009 -0.00009 2.08008 R10 2.07660 0.00000 0.00000 -0.00003 -0.00003 2.07657 R11 2.61123 0.00010 0.00000 -0.00015 -0.00015 2.61108 R12 2.08219 0.00000 0.00000 0.00001 0.00001 2.08220 R13 2.64090 0.00000 0.00000 -0.00002 -0.00002 2.64089 R14 2.08224 0.00000 0.00000 -0.00001 -0.00001 2.08223 R15 2.61122 0.00003 0.00000 0.00011 0.00011 2.61133 R16 2.07984 0.00005 0.00000 0.00021 0.00021 2.08005 R17 2.07648 0.00000 0.00000 0.00002 0.00002 2.07650 A1 2.01217 -0.00003 0.00000 0.00031 0.00031 2.01248 A2 2.09437 0.00004 0.00000 0.00012 0.00012 2.09449 A3 2.09438 -0.00001 0.00000 -0.00001 -0.00001 2.09437 A4 1.37909 0.00007 0.00000 0.00179 0.00179 1.38089 A5 2.09476 -0.00003 0.00000 -0.00037 -0.00037 2.09439 A6 2.09404 0.00003 0.00000 -0.00006 -0.00006 2.09398 A7 1.72308 0.00000 0.00000 -0.00157 -0.00157 1.72151 A8 2.01205 0.00000 0.00000 0.00016 0.00016 2.01222 A9 2.05538 0.00006 0.00000 0.00167 0.00167 2.05705 A10 2.00275 0.00000 0.00000 0.00007 0.00007 2.00282 A11 2.11593 0.00002 0.00000 0.00018 0.00018 2.11612 A12 2.09451 -0.00002 0.00000 0.00012 0.00012 2.09463 A13 1.39887 0.00025 0.00000 0.00221 0.00221 1.40108 A14 2.08824 0.00000 0.00000 0.00001 0.00001 2.08825 A15 2.11521 0.00000 0.00000 0.00002 0.00002 2.11524 A16 2.06631 0.00000 0.00000 -0.00002 -0.00002 2.06629 A17 2.06607 0.00001 0.00000 0.00005 0.00005 2.06613 A18 2.11548 -0.00001 0.00000 0.00003 0.00003 2.11551 A19 2.08797 0.00001 0.00000 -0.00009 -0.00009 2.08788 A20 2.11575 0.00001 0.00000 -0.00027 -0.00027 2.11548 A21 2.09451 0.00000 0.00000 0.00022 0.00022 2.09473 A22 2.00367 -0.00003 0.00000 -0.00030 -0.00030 2.00337 A23 1.10867 0.00018 0.00000 -0.00052 -0.00052 1.10816 A24 1.40387 0.00014 0.00000 -0.00131 -0.00131 1.40257 D1 -1.98370 -0.00004 0.00000 0.00163 0.00163 -1.98207 D2 1.58232 -0.00004 0.00000 0.00060 0.00060 1.58292 D3 2.69391 0.00002 0.00000 0.00296 0.00296 2.69687 D4 -0.00308 0.00001 0.00000 0.00360 0.00360 0.00052 D5 -1.33306 0.00009 0.00000 0.00356 0.00356 -1.32949 D6 -0.00326 0.00002 0.00000 0.00180 0.00180 -0.00146 D7 -2.70025 0.00001 0.00000 0.00245 0.00245 -2.69781 D8 2.25296 0.00009 0.00000 0.00241 0.00241 2.25537 D9 0.85109 -0.00001 0.00000 -0.00156 -0.00156 0.84953 D10 -2.03906 0.00002 0.00000 -0.00201 -0.00201 -2.04107 D11 0.24306 0.00003 0.00000 -0.00271 -0.00271 0.24035 D12 1.39267 -0.00002 0.00000 0.00030 0.00030 1.39297 D13 -2.14238 -0.00004 0.00000 0.00132 0.00132 -2.14106 D14 -2.71575 -0.00001 0.00000 -0.00131 -0.00131 -2.71706 D15 0.60397 0.00001 0.00000 -0.00142 -0.00142 0.60255 D16 0.01207 -0.00003 0.00000 -0.00025 -0.00025 0.01182 D17 -2.95139 -0.00001 0.00000 -0.00036 -0.00036 -2.95175 D18 2.96317 0.00003 0.00000 0.00174 0.00174 2.96491 D19 -0.00086 -0.00002 0.00000 0.00178 0.00178 0.00092 D20 -0.00247 0.00005 0.00000 0.00163 0.00163 -0.00084 D21 -2.96650 0.00000 0.00000 0.00167 0.00167 -2.96483 D22 -0.60148 -0.00001 0.00000 -0.00103 -0.00103 -0.60251 D23 2.95160 0.00007 0.00000 0.00001 0.00001 2.95161 D24 2.71986 -0.00006 0.00000 -0.00099 -0.00100 2.71887 D25 -0.01024 0.00003 0.00000 0.00004 0.00004 -0.01020 D26 1.74735 0.00014 0.00000 0.00076 0.00076 1.74810 D27 2.13931 0.00012 0.00000 0.00148 0.00148 2.14079 D28 -1.78573 0.00007 0.00000 -0.00011 -0.00011 -1.78584 D29 -1.39377 0.00004 0.00000 0.00061 0.00061 -1.39315 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.005642 0.001800 NO RMS Displacement 0.001865 0.001200 NO Predicted change in Energy=-5.385116D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.384919 0.724276 -0.856748 2 1 0 1.359899 1.274146 -1.809432 3 1 0 1.818453 1.273342 -0.008356 4 6 0 1.381408 -0.658574 -0.856143 5 1 0 1.813391 -1.209124 -0.007896 6 1 0 1.354084 -1.208657 -1.808632 7 6 0 -0.547261 1.452759 -0.379352 8 1 0 -0.903027 1.085345 -1.354056 9 1 0 -0.370675 2.536348 -0.332668 10 6 0 -0.773469 0.738704 0.781732 11 1 0 -0.786678 1.263463 1.750509 12 6 0 -0.777219 -0.658787 0.782921 13 1 0 -0.792427 -1.181664 1.752704 14 6 0 -0.553796 -1.376422 -0.376651 15 1 0 -0.906899 -1.008434 -1.352090 16 1 0 -0.382996 -2.460801 -0.327761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100269 0.000000 3 H 1.099634 1.858534 0.000000 4 C 1.382855 2.155141 2.154542 0.000000 5 H 2.154570 3.101261 2.482471 1.099654 0.000000 6 H 2.154824 2.482810 3.101121 1.100261 1.858391 7 C 2.119414 2.390458 2.401340 2.899107 3.577189 8 H 2.369047 2.315998 3.041826 2.916816 3.802060 9 H 2.576893 2.601706 2.548067 3.681215 4.347894 10 C 2.709883 3.398836 2.761909 3.046066 3.333076 11 H 3.435745 4.157053 3.143312 3.897366 3.995752 12 C 3.045689 3.876055 3.331179 2.710388 2.763969 13 H 3.896496 4.832425 3.993129 3.435879 3.144957 14 C 2.898628 3.569398 3.575536 2.119018 2.401572 15 H 2.915489 3.249263 3.799956 2.367428 3.040906 16 H 3.681042 4.379825 4.346518 2.576884 2.548161 6 7 8 9 10 6 H 0.000000 7 C 3.569467 0.000000 8 H 3.250175 1.100732 0.000000 9 H 4.379307 1.098875 1.852577 0.000000 10 C 3.876685 1.381724 2.167610 2.153056 0.000000 11 H 4.833397 2.151618 3.111846 2.476473 1.101851 12 C 3.400141 2.421237 2.761249 3.408622 1.397497 13 H 4.158288 3.397934 3.847535 4.283721 2.151967 14 C 2.391385 2.829190 2.671625 3.917300 2.421543 15 H 2.315289 2.670774 2.093784 3.727229 2.761067 16 H 2.603515 3.917346 3.728119 4.997167 3.408853 11 12 13 14 15 11 H 0.000000 12 C 2.152060 0.000000 13 H 2.445135 1.101867 0.000000 14 C 3.398240 1.381856 2.151518 0.000000 15 H 3.847348 2.167335 3.111729 1.100716 0.000000 16 H 4.283959 2.153203 2.476320 1.098836 1.852861 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 1.453690 -0.694792 -0.252471 2 1 0 1.997167 -1.246807 0.528876 3 1 0 1.295265 -1.243743 -1.192018 4 6 0 1.457349 0.688058 -0.251845 5 1 0 1.303204 1.238715 -1.191129 6 1 0 2.004301 1.235993 0.529938 7 6 0 -0.387408 -1.413636 0.512735 8 1 0 -0.092262 -1.046976 1.507752 9 1 0 -0.278524 -2.497876 0.370987 10 6 0 -1.255973 -0.695838 -0.286966 11 1 0 -1.845075 -1.218232 -1.057770 12 6 0 -1.252781 0.701655 -0.286679 13 1 0 -1.838905 1.226895 -1.057842 14 6 0 -0.380270 1.415546 0.512453 15 1 0 -0.086185 1.046799 1.506996 16 1 0 -0.266623 2.499276 0.370842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3750570 3.8605837 2.4549270 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2070800163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene+buta transition (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000082 -0.000002 0.002277 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655255335 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041074 0.000013916 -0.000038685 2 1 0.000032245 -0.000025595 0.000044074 3 1 0.000056116 0.000022640 -0.000038426 4 6 0.000170955 0.000026645 -0.000064841 5 1 0.000001755 -0.000014186 -0.000018745 6 1 -0.000019462 -0.000015228 0.000042267 7 6 -0.000027412 0.000000831 -0.000005243 8 1 -0.000004076 0.000016476 -0.000028723 9 1 -0.000002974 -0.000002235 0.000000962 10 6 -0.000158074 0.000013867 0.000044418 11 1 0.000026185 -0.000005534 0.000001550 12 6 0.000049745 -0.000158570 0.000062000 13 1 -0.000032644 0.000005629 0.000004054 14 6 -0.000064280 0.000199874 0.000069831 15 1 -0.000071418 -0.000082005 -0.000065400 16 1 0.000002265 0.000003476 -0.000009094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199874 RMS 0.000060684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238644 RMS 0.000062986 Search for a saddle point. Step number 22 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.11533 0.00516 0.00957 0.01452 0.01472 Eigenvalues --- 0.02253 0.02639 0.02885 0.03025 0.03324 Eigenvalues --- 0.03744 0.04034 0.04170 0.06361 0.07418 Eigenvalues --- 0.08965 0.09541 0.09744 0.10435 0.10585 Eigenvalues --- 0.11240 0.11357 0.13241 0.15245 0.15349 Eigenvalues --- 0.20135 0.23749 0.33156 0.36369 0.38319 Eigenvalues --- 0.39381 0.39958 0.40424 0.40955 0.41073 Eigenvalues --- 0.41587 0.42685 0.46272 0.61614 0.69294 Eigenvalues --- 0.72373 1.03213 Eigenvectors required to have negative eigenvalues: D15 D3 D7 D13 D1 1 0.29667 -0.28752 0.27669 -0.26308 -0.24750 D22 A23 A13 D24 R7 1 -0.22452 -0.21541 -0.21019 -0.19666 -0.19548 RFO step: Lambda0=9.577405648D-08 Lambda=-5.31586239D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059063 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07921 -0.00011 0.00000 -0.00011 -0.00011 2.07909 R2 2.07801 0.00000 0.00000 0.00000 0.00000 2.07800 R3 2.61322 -0.00001 0.00000 0.00007 0.00007 2.61328 R4 4.37660 0.00011 0.00000 -0.00143 -0.00143 4.37517 R5 2.07804 -0.00001 0.00000 0.00000 0.00000 2.07804 R6 2.07919 -0.00007 0.00000 -0.00001 -0.00001 2.07918 R7 4.47379 0.00020 0.00000 0.00026 0.00026 4.47405 R8 4.37526 -0.00001 0.00000 -0.00047 -0.00047 4.37480 R9 2.08008 0.00003 0.00000 0.00008 0.00008 2.08016 R10 2.07657 0.00000 0.00000 0.00001 0.00001 2.07658 R11 2.61108 0.00010 0.00000 0.00009 0.00009 2.61117 R12 2.08220 0.00000 0.00000 -0.00001 -0.00001 2.08219 R13 2.64089 0.00004 0.00000 -0.00003 -0.00003 2.64085 R14 2.08223 0.00000 0.00000 -0.00003 -0.00003 2.08220 R15 2.61133 -0.00003 0.00000 -0.00002 -0.00002 2.61131 R16 2.08005 0.00001 0.00000 0.00008 0.00008 2.08013 R17 2.07650 0.00000 0.00000 0.00005 0.00005 2.07655 A1 2.01248 -0.00005 0.00000 -0.00021 -0.00021 2.01227 A2 2.09449 0.00004 0.00000 -0.00011 -0.00011 2.09437 A3 2.09437 0.00002 0.00000 0.00029 0.00029 2.09466 A4 1.38089 0.00006 0.00000 0.00038 0.00038 1.38127 A5 2.09439 -0.00001 0.00000 0.00017 0.00017 2.09456 A6 2.09398 0.00005 0.00000 0.00022 0.00022 2.09420 A7 1.72151 0.00003 0.00000 -0.00021 -0.00021 1.72130 A8 2.01222 -0.00003 0.00000 -0.00036 -0.00036 2.01186 A9 2.05705 0.00002 0.00000 0.00046 0.00046 2.05750 A10 2.00282 -0.00001 0.00000 -0.00013 -0.00013 2.00269 A11 2.11612 0.00003 0.00000 0.00022 0.00022 2.11634 A12 2.09463 -0.00002 0.00000 -0.00013 -0.00013 2.09451 A13 1.40108 0.00024 0.00000 0.00066 0.00066 1.40174 A14 2.08825 -0.00001 0.00000 -0.00002 -0.00002 2.08823 A15 2.11524 0.00001 0.00000 0.00002 0.00002 2.11525 A16 2.06629 -0.00001 0.00000 0.00000 0.00000 2.06629 A17 2.06613 0.00001 0.00000 0.00002 0.00002 2.06614 A18 2.11551 -0.00004 0.00000 -0.00033 -0.00033 2.11518 A19 2.08788 0.00003 0.00000 0.00037 0.00037 2.08825 A20 2.11548 0.00003 0.00000 0.00035 0.00035 2.11583 A21 2.09473 -0.00003 0.00000 -0.00032 -0.00032 2.09441 A22 2.00337 -0.00001 0.00000 -0.00034 -0.00034 2.00303 A23 1.10816 0.00019 0.00000 -0.00027 -0.00027 1.10788 A24 1.40257 0.00014 0.00000 -0.00046 -0.00046 1.40211 D1 -1.98207 -0.00004 0.00000 0.00012 0.00012 -1.98196 D2 1.58292 -0.00005 0.00000 0.00012 0.00012 1.58304 D3 2.69687 0.00001 0.00000 0.00029 0.00029 2.69716 D4 0.00052 -0.00001 0.00000 0.00033 0.00033 0.00085 D5 -1.32949 0.00007 0.00000 0.00083 0.00083 -1.32866 D6 -0.00146 0.00001 0.00000 0.00042 0.00042 -0.00104 D7 -2.69781 -0.00001 0.00000 0.00045 0.00045 -2.69735 D8 2.25537 0.00007 0.00000 0.00096 0.00096 2.25633 D9 0.84953 -0.00004 0.00000 -0.00090 -0.00090 0.84863 D10 -2.04107 0.00001 0.00000 -0.00033 -0.00033 -2.04140 D11 0.24035 0.00004 0.00000 0.00001 0.00001 0.24036 D12 1.39297 -0.00002 0.00000 -0.00002 -0.00002 1.39296 D13 -2.14106 -0.00004 0.00000 -0.00014 -0.00013 -2.14120 D14 -2.71706 -0.00001 0.00000 0.00037 0.00037 -2.71669 D15 0.60255 0.00001 0.00000 0.00042 0.00042 0.60297 D16 0.01182 -0.00003 0.00000 0.00025 0.00025 0.01207 D17 -2.95175 0.00000 0.00000 0.00030 0.00030 -2.95145 D18 2.96491 0.00000 0.00000 0.00023 0.00023 2.96514 D19 0.00092 -0.00005 0.00000 -0.00018 -0.00018 0.00074 D20 -0.00084 0.00003 0.00000 0.00029 0.00029 -0.00055 D21 -2.96483 -0.00002 0.00000 -0.00013 -0.00013 -2.96495 D22 -0.60251 0.00001 0.00000 -0.00044 -0.00044 -0.60295 D23 2.95161 0.00007 0.00000 0.00052 0.00052 2.95214 D24 2.71887 -0.00004 0.00000 -0.00082 -0.00082 2.71805 D25 -0.01020 0.00002 0.00000 0.00015 0.00014 -0.01005 D26 1.74810 0.00013 0.00000 0.00055 0.00055 1.74866 D27 2.14079 0.00010 0.00000 0.00075 0.00075 2.14155 D28 -1.78584 0.00006 0.00000 -0.00037 -0.00037 -1.78621 D29 -1.39315 0.00004 0.00000 -0.00017 -0.00017 -1.39332 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.002083 0.001800 NO RMS Displacement 0.000591 0.001200 YES Predicted change in Energy=-2.179202D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.384984 0.724380 -0.857146 2 1 0 1.359359 1.273678 -1.810075 3 1 0 1.819017 1.274137 -0.009458 4 6 0 1.381577 -0.658506 -0.855911 5 1 0 1.813816 -1.208795 -0.007626 6 1 0 1.354044 -1.209226 -1.808018 7 6 0 -0.547085 1.452674 -0.379042 8 1 0 -0.902721 1.085692 -1.354005 9 1 0 -0.370321 2.536225 -0.332035 10 6 0 -0.773689 0.738480 0.781935 11 1 0 -0.787243 1.263165 1.750741 12 6 0 -0.777343 -0.658994 0.783026 13 1 0 -0.793103 -1.181947 1.752741 14 6 0 -0.553604 -1.376135 -0.376778 15 1 0 -0.906788 -1.008303 -1.352291 16 1 0 -0.383191 -2.460607 -0.327977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100208 0.000000 3 H 1.099633 1.858361 0.000000 4 C 1.382890 2.155053 2.154749 0.000000 5 H 2.154703 3.101294 2.482938 1.099653 0.000000 6 H 2.154981 2.482910 3.101308 1.100253 1.858171 7 C 2.119408 2.390486 2.401438 2.899003 3.577041 8 H 2.368757 2.315241 3.041574 2.916906 3.802233 9 H 2.576747 2.602003 2.547572 3.681019 4.347514 10 C 2.710471 3.399241 2.763214 3.046191 3.333237 11 H 3.436559 4.157814 3.144997 3.897594 3.995992 12 C 3.046235 3.876195 3.332583 2.710545 2.764330 13 H 3.897390 4.832891 3.995104 3.436319 3.145733 14 C 2.898454 3.568651 3.576058 2.118840 2.401864 15 H 2.915404 3.248450 3.800361 2.367565 3.041382 16 H 3.681114 4.379267 4.347353 2.576953 2.548822 6 7 8 9 10 6 H 0.000000 7 C 3.569590 0.000000 8 H 3.250502 1.100775 0.000000 9 H 4.379540 1.098881 1.852544 0.000000 10 C 3.876681 1.381770 2.167820 2.153026 0.000000 11 H 4.833487 2.151643 3.111958 2.476381 1.101846 12 C 3.399864 2.421273 2.761622 3.408586 1.397480 13 H 4.158123 3.397977 3.847866 4.283671 2.151948 14 C 2.390696 2.828817 2.671600 3.916907 2.421291 15 H 2.315042 2.670769 2.094000 3.727251 2.761138 16 H 2.602780 3.917044 3.728120 4.996850 3.408599 11 12 13 14 15 11 H 0.000000 12 C 2.152038 0.000000 13 H 2.445120 1.101850 0.000000 14 C 3.398063 1.381845 2.151725 0.000000 15 H 3.847423 2.167568 3.111960 1.100756 0.000000 16 H 4.283784 2.153019 2.476365 1.098864 1.852717 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 1.454589 -0.693599 -0.252202 2 1 0 1.998256 -1.244548 0.529680 3 1 0 1.297433 -1.243393 -1.191469 4 6 0 1.456716 0.689289 -0.252154 5 1 0 1.302219 1.239540 -1.191617 6 1 0 2.002816 1.238358 0.529419 7 6 0 -0.386161 -1.413900 0.512452 8 1 0 -0.091044 -1.047402 1.507586 9 1 0 -0.276358 -2.498007 0.370341 10 6 0 -1.255658 -0.696748 -0.286895 11 1 0 -1.844619 -1.219601 -1.057489 12 6 0 -1.253586 0.700730 -0.286595 13 1 0 -1.840617 1.225516 -1.057354 14 6 0 -0.381291 1.414913 0.512493 15 1 0 -0.086853 1.046593 1.507134 16 1 0 -0.268882 2.498838 0.371172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3757282 3.8599328 2.4547414 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2056193398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene+buta transition (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000020 -0.000429 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654963336 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004407 -0.000003002 -0.000002026 2 1 0.000037619 -0.000005043 -0.000001010 3 1 0.000049351 -0.000005436 -0.000023926 4 6 0.000121991 -0.000008073 -0.000037059 5 1 -0.000000361 0.000006889 -0.000000814 6 1 -0.000001441 0.000009571 0.000011570 7 6 0.000007280 -0.000001232 -0.000027152 8 1 -0.000013019 0.000010595 0.000013194 9 1 -0.000010322 0.000001109 0.000001333 10 6 -0.000129052 0.000023358 0.000038835 11 1 0.000027129 0.000001243 0.000002160 12 6 0.000016277 -0.000043519 0.000044856 13 1 -0.000016802 -0.000012217 -0.000007773 14 6 -0.000054571 0.000074758 0.000030506 15 1 -0.000056556 -0.000053144 -0.000024914 16 1 0.000026884 0.000004143 -0.000017781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129052 RMS 0.000036451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154626 RMS 0.000039077 Search for a saddle point. Step number 23 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 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 --- -0.10552 0.00521 0.01041 0.01409 0.01556 Eigenvalues --- 0.02278 0.02543 0.02931 0.02999 0.03415 Eigenvalues --- 0.03732 0.04092 0.04228 0.06389 0.07372 Eigenvalues --- 0.09007 0.09488 0.09657 0.10325 0.10585 Eigenvalues --- 0.11216 0.11275 0.13215 0.15168 0.15418 Eigenvalues --- 0.20094 0.23635 0.32713 0.36369 0.38321 Eigenvalues --- 0.39397 0.39953 0.40423 0.40948 0.41072 Eigenvalues --- 0.41589 0.42674 0.46105 0.61271 0.68798 Eigenvalues --- 0.72369 1.00642 Eigenvectors required to have negative eigenvalues: D3 D15 D13 D7 D1 1 -0.31419 0.30743 -0.27113 0.26635 -0.25647 A13 R7 D22 A23 D14 1 -0.21701 -0.20411 -0.20140 -0.19491 0.18819 RFO step: Lambda0=1.965250915D-08 Lambda=-4.01954819D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083675 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07909 -0.00004 0.00000 0.00005 0.00005 2.07914 R2 2.07800 0.00000 0.00000 -0.00004 -0.00004 2.07797 R3 2.61328 -0.00002 0.00000 -0.00005 -0.00005 2.61323 R4 4.37517 0.00008 0.00000 -0.00236 -0.00236 4.37281 R5 2.07804 0.00000 0.00000 -0.00002 -0.00002 2.07802 R6 2.07918 -0.00004 0.00000 -0.00002 -0.00002 2.07916 R7 4.47405 0.00013 0.00000 0.00147 0.00147 4.47552 R8 4.37480 0.00001 0.00000 0.00107 0.00107 4.37587 R9 2.08016 0.00000 0.00000 -0.00004 -0.00004 2.08012 R10 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 R11 2.61117 0.00006 0.00000 -0.00002 -0.00002 2.61114 R12 2.08219 0.00000 0.00000 0.00001 0.00001 2.08220 R13 2.64085 0.00004 0.00000 0.00003 0.00003 2.64089 R14 2.08220 0.00000 0.00000 -0.00001 -0.00001 2.08219 R15 2.61131 0.00002 0.00000 0.00007 0.00007 2.61137 R16 2.08013 -0.00001 0.00000 0.00005 0.00005 2.08018 R17 2.07655 0.00000 0.00000 0.00004 0.00004 2.07659 A1 2.01227 -0.00001 0.00000 0.00011 0.00011 2.01238 A2 2.09437 0.00002 0.00000 -0.00006 -0.00006 2.09431 A3 2.09466 -0.00001 0.00000 -0.00009 -0.00009 2.09457 A4 1.38127 0.00004 0.00000 0.00081 0.00081 1.38207 A5 2.09456 -0.00002 0.00000 -0.00004 -0.00004 2.09452 A6 2.09420 0.00001 0.00000 -0.00009 -0.00009 2.09410 A7 1.72130 0.00002 0.00000 -0.00042 -0.00042 1.72088 A8 2.01186 0.00001 0.00000 0.00023 0.00023 2.01208 A9 2.05750 0.00002 0.00000 0.00034 0.00034 2.05784 A10 2.00269 0.00000 0.00000 0.00001 0.00001 2.00270 A11 2.11634 0.00001 0.00000 -0.00003 -0.00003 2.11631 A12 2.09451 -0.00001 0.00000 0.00000 0.00000 2.09451 A13 1.40174 0.00015 0.00000 0.00103 0.00103 1.40277 A14 2.08823 0.00000 0.00000 -0.00004 -0.00004 2.08819 A15 2.11525 0.00000 0.00000 -0.00005 -0.00005 2.11520 A16 2.06629 0.00000 0.00000 0.00001 0.00001 2.06630 A17 2.06614 0.00001 0.00000 0.00016 0.00016 2.06630 A18 2.11518 0.00000 0.00000 0.00002 0.00002 2.11520 A19 2.08825 -0.00001 0.00000 -0.00018 -0.00018 2.08807 A20 2.11583 -0.00001 0.00000 0.00009 0.00009 2.11592 A21 2.09441 0.00000 0.00000 0.00007 0.00007 2.09448 A22 2.00303 0.00000 0.00000 -0.00044 -0.00044 2.00259 A23 1.10788 0.00011 0.00000 -0.00065 -0.00065 1.10723 A24 1.40211 0.00009 0.00000 -0.00084 -0.00084 1.40127 D1 -1.98196 -0.00003 0.00000 0.00018 0.00018 -1.98177 D2 1.58304 -0.00002 0.00000 0.00031 0.00031 1.58335 D3 2.69716 0.00001 0.00000 0.00137 0.00137 2.69853 D4 0.00085 -0.00001 0.00000 0.00107 0.00107 0.00191 D5 -1.32866 0.00004 0.00000 0.00143 0.00143 -1.32723 D6 -0.00104 0.00002 0.00000 0.00146 0.00146 0.00042 D7 -2.69735 0.00000 0.00000 0.00115 0.00115 -2.69620 D8 2.25633 0.00005 0.00000 0.00152 0.00152 2.25785 D9 0.84863 0.00000 0.00000 -0.00084 -0.00084 0.84779 D10 -2.04140 0.00002 0.00000 -0.00039 -0.00038 -2.04179 D11 0.24036 0.00002 0.00000 -0.00056 -0.00056 0.23980 D12 1.39296 -0.00001 0.00000 0.00009 0.00009 1.39305 D13 -2.14120 -0.00002 0.00000 0.00005 0.00005 -2.14115 D14 -2.71669 -0.00001 0.00000 -0.00030 -0.00030 -2.71699 D15 0.60297 0.00002 0.00000 0.00023 0.00023 0.60320 D16 0.01207 -0.00003 0.00000 -0.00034 -0.00034 0.01173 D17 -2.95145 0.00000 0.00000 0.00019 0.00019 -2.95126 D18 2.96514 -0.00001 0.00000 0.00017 0.00017 2.96531 D19 0.00074 -0.00003 0.00000 0.00018 0.00018 0.00092 D20 -0.00055 0.00002 0.00000 0.00069 0.00069 0.00014 D21 -2.96495 0.00000 0.00000 0.00070 0.00070 -2.96425 D22 -0.60295 0.00000 0.00000 -0.00128 -0.00128 -0.60422 D23 2.95214 0.00003 0.00000 -0.00039 -0.00039 2.95174 D24 2.71805 -0.00003 0.00000 -0.00130 -0.00130 2.71675 D25 -0.01005 0.00000 0.00000 -0.00042 -0.00042 -0.01047 D26 1.74866 0.00008 0.00000 0.00097 0.00097 1.74963 D27 2.14155 0.00006 0.00000 0.00102 0.00102 2.14257 D28 -1.78621 0.00006 0.00000 0.00024 0.00024 -1.78597 D29 -1.39332 0.00003 0.00000 0.00029 0.00029 -1.39303 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002706 0.001800 NO RMS Displacement 0.000837 0.001200 YES Predicted change in Energy=-1.911684D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385057 0.724238 -0.857702 2 1 0 1.358178 1.272864 -1.811014 3 1 0 1.820031 1.274560 -0.010890 4 6 0 1.381997 -0.658620 -0.855564 5 1 0 1.814206 -1.208205 -0.006820 6 1 0 1.354503 -1.209877 -1.807347 7 6 0 -0.547020 1.452923 -0.378511 8 1 0 -0.902475 1.086265 -1.353637 9 1 0 -0.370057 2.536425 -0.331176 10 6 0 -0.774107 0.738481 0.782202 11 1 0 -0.787518 1.262912 1.751154 12 6 0 -0.777805 -0.659012 0.782906 13 1 0 -0.794123 -1.182383 1.752383 14 6 0 -0.553421 -1.375880 -0.376983 15 1 0 -0.907045 -1.008437 -1.352512 16 1 0 -0.382693 -2.460335 -0.328408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100235 0.000000 3 H 1.099613 1.858429 0.000000 4 C 1.382863 2.155013 2.154653 0.000000 5 H 2.154648 3.101416 2.482775 1.099643 0.000000 6 H 2.154892 2.482746 3.101032 1.100242 1.858286 7 C 2.119794 2.390452 2.402059 2.899533 3.577030 8 H 2.368506 2.313994 3.041459 2.917450 3.802482 9 H 2.577145 2.602557 2.547818 3.681438 4.347237 10 C 2.711361 3.399555 2.765127 3.046794 3.333393 11 H 3.437496 4.158503 3.147101 3.897955 3.995730 12 C 3.046793 3.875950 3.334301 2.710964 2.764743 13 H 3.898278 4.833057 3.997437 3.436745 3.146243 14 C 2.898152 3.567422 3.576609 2.118807 2.402247 15 H 2.915601 3.247428 3.801180 2.368341 3.042368 16 H 3.680570 4.377846 4.347672 2.576471 2.549041 6 7 8 9 10 6 H 0.000000 7 C 3.570415 0.000000 8 H 3.251472 1.100753 0.000000 9 H 4.380407 1.098878 1.852528 0.000000 10 C 3.877222 1.381757 2.167774 2.153014 0.000000 11 H 4.833826 2.151608 3.111937 2.476330 1.101851 12 C 3.399942 2.421244 2.761586 3.408556 1.397498 13 H 4.158008 3.398030 3.847839 4.283758 2.152062 14 C 2.390329 2.828810 2.671676 3.916867 2.421350 15 H 2.315610 2.671439 2.094707 3.727939 2.761594 16 H 2.601684 3.917027 3.728223 4.996777 3.408678 11 12 13 14 15 11 H 0.000000 12 C 2.152066 0.000000 13 H 2.445304 1.101848 0.000000 14 C 3.398086 1.381879 2.151645 0.000000 15 H 3.847864 2.167675 3.111814 1.100783 0.000000 16 H 4.283810 2.153114 2.476313 1.098886 1.852497 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 1.453879 -0.695840 -0.251670 2 1 0 1.995799 -1.247006 0.531308 3 1 0 1.297160 -1.245949 -1.190802 4 6 0 1.458034 0.687016 -0.252561 5 1 0 1.304217 1.236816 -1.192389 6 1 0 2.004824 1.235723 0.528767 7 6 0 -0.388772 -1.413480 0.511977 8 1 0 -0.092885 -1.047792 1.507156 9 1 0 -0.280786 -2.497718 0.369498 10 6 0 -1.257253 -0.694645 -0.286940 11 1 0 -1.846988 -1.216273 -1.057778 12 6 0 -1.252675 0.702845 -0.286308 13 1 0 -1.839084 1.229018 -1.056590 14 6 0 -0.378694 1.415312 0.512528 15 1 0 -0.085281 1.046901 1.507468 16 1 0 -0.264093 2.499031 0.371206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760321 3.8587535 2.4541611 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2006011739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene+buta transition (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 0.000018 0.000830 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654800942 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026434 -0.000003918 -0.000021459 2 1 0.000058775 -0.000007359 0.000016641 3 1 0.000005439 0.000016466 -0.000009082 4 6 0.000059844 0.000025988 -0.000039419 5 1 0.000001999 -0.000004593 -0.000008399 6 1 -0.000002417 -0.000009733 0.000012155 7 6 -0.000017480 0.000002551 -0.000006766 8 1 -0.000024498 0.000002634 0.000002474 9 1 -0.000001114 -0.000001632 0.000000142 10 6 -0.000058579 0.000010479 0.000013690 11 1 0.000006956 -0.000004139 0.000002071 12 6 0.000039700 -0.000071735 -0.000003127 13 1 -0.000001581 0.000004593 0.000002840 14 6 -0.000112595 0.000041959 0.000037236 15 1 -0.000000610 -0.000009400 -0.000007823 16 1 0.000019726 0.000007838 0.000008825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112595 RMS 0.000028700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089313 RMS 0.000026248 Search for a saddle point. Step number 24 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 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 --- -0.10395 0.00595 0.00901 0.01456 0.01604 Eigenvalues --- 0.02192 0.02477 0.02953 0.03000 0.03430 Eigenvalues --- 0.03639 0.04122 0.04221 0.06384 0.07319 Eigenvalues --- 0.08950 0.09248 0.09707 0.10278 0.10585 Eigenvalues --- 0.11172 0.11259 0.13206 0.15137 0.15366 Eigenvalues --- 0.20065 0.23383 0.32481 0.36362 0.38309 Eigenvalues --- 0.39402 0.39963 0.40422 0.40947 0.41072 Eigenvalues --- 0.41591 0.42678 0.46015 0.60866 0.68317 Eigenvalues --- 0.72362 0.98489 Eigenvectors required to have negative eigenvalues: D3 D15 D13 R7 D7 1 -0.33342 0.31277 -0.27272 -0.26048 0.25417 D1 A13 D14 R3 A9 1 -0.24193 -0.22532 0.20291 0.18290 0.17871 RFO step: Lambda0=3.927527787D-08 Lambda=-1.78545878D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046393 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07914 -0.00005 0.00000 -0.00003 -0.00003 2.07911 R2 2.07797 0.00000 0.00000 0.00003 0.00003 2.07800 R3 2.61323 -0.00001 0.00000 0.00002 0.00002 2.61325 R4 4.37281 0.00007 0.00000 0.00176 0.00176 4.37458 R5 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 R6 2.07916 -0.00002 0.00000 -0.00001 -0.00001 2.07915 R7 4.47552 0.00008 0.00000 0.00073 0.00073 4.47625 R8 4.37587 0.00001 0.00000 0.00057 0.00057 4.37644 R9 2.08012 0.00000 0.00000 0.00002 0.00002 2.08015 R10 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 R11 2.61114 0.00004 0.00000 0.00005 0.00005 2.61119 R12 2.08220 0.00000 0.00000 -0.00001 -0.00001 2.08219 R13 2.64089 0.00002 0.00000 -0.00002 -0.00002 2.64087 R14 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 R15 2.61137 -0.00004 0.00000 -0.00005 -0.00005 2.61133 R16 2.08018 0.00000 0.00000 0.00000 0.00000 2.08018 R17 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 A1 2.01238 -0.00003 0.00000 -0.00026 -0.00026 2.01212 A2 2.09431 0.00001 0.00000 0.00004 0.00004 2.09435 A3 2.09457 0.00002 0.00000 0.00001 0.00001 2.09458 A4 1.38207 0.00002 0.00000 -0.00064 -0.00064 1.38144 A5 2.09452 -0.00001 0.00000 0.00006 0.00006 2.09458 A6 2.09410 0.00003 0.00000 0.00012 0.00012 2.09423 A7 1.72088 0.00002 0.00000 0.00036 0.00036 1.72124 A8 2.01208 -0.00001 0.00000 -0.00009 -0.00009 2.01199 A9 2.05784 0.00000 0.00000 -0.00052 -0.00052 2.05732 A10 2.00270 0.00000 0.00000 -0.00001 -0.00001 2.00268 A11 2.11631 0.00001 0.00000 -0.00005 -0.00005 2.11626 A12 2.09451 -0.00001 0.00000 -0.00001 -0.00001 2.09450 A13 1.40277 0.00009 0.00000 -0.00063 -0.00063 1.40214 A14 2.08819 0.00000 0.00000 0.00003 0.00003 2.08822 A15 2.11520 0.00001 0.00000 -0.00005 -0.00005 2.11515 A16 2.06630 -0.00001 0.00000 0.00000 0.00000 2.06631 A17 2.06630 0.00000 0.00000 -0.00004 -0.00004 2.06626 A18 2.11520 -0.00001 0.00000 -0.00004 -0.00004 2.11516 A19 2.08807 0.00001 0.00000 0.00011 0.00011 2.08819 A20 2.11592 0.00001 0.00000 0.00008 0.00008 2.11600 A21 2.09448 -0.00002 0.00000 -0.00010 -0.00010 2.09439 A22 2.00259 0.00002 0.00000 0.00000 0.00000 2.00260 A23 1.10723 0.00009 0.00000 -0.00010 -0.00010 1.10713 A24 1.40127 0.00007 0.00000 0.00002 0.00002 1.40129 D1 -1.98177 -0.00001 0.00000 -0.00060 -0.00060 -1.98237 D2 1.58335 -0.00003 0.00000 -0.00008 -0.00009 1.58327 D3 2.69853 0.00000 0.00000 -0.00078 -0.00078 2.69775 D4 0.00191 -0.00001 0.00000 -0.00098 -0.00098 0.00094 D5 -1.32723 0.00001 0.00000 -0.00113 -0.00113 -1.32836 D6 0.00042 0.00000 0.00000 -0.00018 -0.00018 0.00024 D7 -2.69620 -0.00001 0.00000 -0.00038 -0.00038 -2.69657 D8 2.25785 0.00001 0.00000 -0.00053 -0.00053 2.25732 D9 0.84779 -0.00002 0.00000 0.00051 0.00050 0.84830 D10 -2.04179 0.00000 0.00000 0.00052 0.00052 -2.04127 D11 0.23980 0.00001 0.00000 0.00055 0.00055 0.24035 D12 1.39305 -0.00001 0.00000 -0.00010 -0.00010 1.39295 D13 -2.14115 -0.00001 0.00000 -0.00030 -0.00030 -2.14145 D14 -2.71699 -0.00001 0.00000 0.00000 0.00000 -2.71700 D15 0.60320 0.00000 0.00000 0.00010 0.00010 0.60330 D16 0.01173 -0.00001 0.00000 -0.00022 -0.00022 0.01151 D17 -2.95126 0.00000 0.00000 -0.00012 -0.00012 -2.95138 D18 2.96531 0.00000 0.00000 -0.00004 -0.00004 2.96527 D19 0.00092 -0.00002 0.00000 -0.00021 -0.00021 0.00070 D20 0.00014 0.00001 0.00000 0.00006 0.00006 0.00020 D21 -2.96425 -0.00001 0.00000 -0.00011 -0.00011 -2.96437 D22 -0.60422 0.00002 0.00000 -0.00016 -0.00016 -0.60439 D23 2.95174 0.00001 0.00000 -0.00013 -0.00013 2.95161 D24 2.71675 0.00000 0.00000 -0.00032 -0.00032 2.71643 D25 -0.01047 0.00000 0.00000 -0.00029 -0.00029 -0.01076 D26 1.74963 0.00003 0.00000 -0.00001 -0.00001 1.74962 D27 2.14257 0.00002 0.00000 -0.00020 -0.00020 2.14237 D28 -1.78597 0.00003 0.00000 -0.00006 -0.00006 -1.78604 D29 -1.39303 0.00002 0.00000 -0.00026 -0.00026 -1.39329 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001693 0.001800 YES RMS Displacement 0.000464 0.001200 YES Predicted change in Energy=-6.964046D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0996 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3829 -DE/DX = 0.0 ! ! R4 R(2,8) 2.314 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.0996 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1002 -DE/DX = 0.0 ! ! R7 R(4,15) 2.3683 -DE/DX = 0.0001 ! ! R8 R(6,15) 2.3156 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1008 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3818 -DE/DX = 0.0 ! ! R12 R(10,11) 1.1019 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3975 -DE/DX = 0.0 ! ! R14 R(12,13) 1.1018 -DE/DX = 0.0 ! ! R15 R(12,14) 1.3819 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1008 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3008 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9953 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.01 -DE/DX = 0.0 ! ! A4 A(1,2,8) 79.1869 -DE/DX = 0.0 ! ! A5 A(1,4,5) 120.0071 -DE/DX = 0.0 ! ! A6 A(1,4,6) 119.9834 -DE/DX = 0.0 ! ! A7 A(1,4,15) 98.5991 -DE/DX = 0.0 ! ! A8 A(5,4,6) 115.2838 -DE/DX = 0.0 ! ! A9 A(5,4,15) 117.9057 -DE/DX = 0.0 ! ! A10 A(8,7,9) 114.7461 -DE/DX = 0.0 ! ! A11 A(8,7,10) 121.2556 -DE/DX = 0.0 ! ! A12 A(9,7,10) 120.0066 -DE/DX = 0.0 ! ! A13 A(2,8,7) 80.3727 -DE/DX = 0.0001 ! ! A14 A(7,10,11) 119.6444 -DE/DX = 0.0 ! ! A15 A(7,10,12) 121.1921 -DE/DX = 0.0 ! ! A16 A(11,10,12) 118.3904 -DE/DX = 0.0 ! ! A17 A(10,12,13) 118.3903 -DE/DX = 0.0 ! ! A18 A(10,12,14) 121.1921 -DE/DX = 0.0 ! ! A19 A(13,12,14) 119.6378 -DE/DX = 0.0 ! ! A20 A(12,14,15) 121.2332 -DE/DX = 0.0 ! ! A21 A(12,14,16) 120.005 -DE/DX = 0.0 ! ! A22 A(15,14,16) 114.7401 -DE/DX = 0.0 ! ! A23 A(4,15,14) 63.4396 -DE/DX = 0.0001 ! ! A24 A(6,15,14) 80.2869 -DE/DX = 0.0001 ! ! D1 D(3,1,2,8) -113.5473 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 90.7195 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 154.6144 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 0.1097 -DE/DX = 0.0 ! ! D5 D(2,1,4,15) -76.0446 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 0.024 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -154.4807 -DE/DX = 0.0 ! ! D8 D(3,1,4,15) 129.3651 -DE/DX = 0.0 ! ! D9 D(1,2,8,7) 48.5748 -DE/DX = 0.0 ! ! D10 D(1,4,15,14) -116.9857 -DE/DX = 0.0 ! ! D11 D(5,4,15,14) 13.7395 -DE/DX = 0.0 ! ! D12 D(9,7,8,2) 79.8156 -DE/DX = 0.0 ! ! D13 D(10,7,8,2) -122.6788 -DE/DX = 0.0 ! ! D14 D(8,7,10,11) -155.6722 -DE/DX = 0.0 ! ! D15 D(8,7,10,12) 34.561 -DE/DX = 0.0 ! ! D16 D(9,7,10,11) 0.6721 -DE/DX = 0.0 ! ! D17 D(9,7,10,12) -169.0947 -DE/DX = 0.0 ! ! D18 D(7,10,12,13) 169.8996 -DE/DX = 0.0 ! ! D19 D(7,10,12,14) 0.0526 -DE/DX = 0.0 ! ! D20 D(11,10,12,13) 0.008 -DE/DX = 0.0 ! ! D21 D(11,10,12,14) -169.839 -DE/DX = 0.0 ! ! D22 D(10,12,14,15) -34.6194 -DE/DX = 0.0 ! ! D23 D(10,12,14,16) 169.1224 -DE/DX = 0.0 ! ! D24 D(13,12,14,15) 155.6583 -DE/DX = 0.0 ! ! D25 D(13,12,14,16) -0.5999 -DE/DX = 0.0 ! ! D26 D(12,14,15,4) 100.2462 -DE/DX = 0.0 ! ! D27 D(12,14,15,6) 122.7602 -DE/DX = 0.0 ! ! D28 D(16,14,15,4) -102.3288 -DE/DX = 0.0 ! ! D29 D(16,14,15,6) -79.8149 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385057 0.724238 -0.857702 2 1 0 1.358178 1.272864 -1.811014 3 1 0 1.820031 1.274560 -0.010890 4 6 0 1.381997 -0.658620 -0.855564 5 1 0 1.814206 -1.208205 -0.006820 6 1 0 1.354503 -1.209877 -1.807347 7 6 0 -0.547020 1.452923 -0.378511 8 1 0 -0.902475 1.086265 -1.353637 9 1 0 -0.370057 2.536425 -0.331176 10 6 0 -0.774107 0.738481 0.782202 11 1 0 -0.787518 1.262912 1.751154 12 6 0 -0.777805 -0.659012 0.782906 13 1 0 -0.794123 -1.182383 1.752383 14 6 0 -0.553421 -1.375880 -0.376983 15 1 0 -0.907045 -1.008437 -1.352512 16 1 0 -0.382693 -2.460335 -0.328408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100235 0.000000 3 H 1.099613 1.858429 0.000000 4 C 1.382863 2.155013 2.154653 0.000000 5 H 2.154648 3.101416 2.482775 1.099643 0.000000 6 H 2.154892 2.482746 3.101032 1.100242 1.858286 7 C 2.119794 2.390452 2.402059 2.899533 3.577030 8 H 2.368506 2.313994 3.041459 2.917450 3.802482 9 H 2.577145 2.602557 2.547818 3.681438 4.347237 10 C 2.711361 3.399555 2.765127 3.046794 3.333393 11 H 3.437496 4.158503 3.147101 3.897955 3.995730 12 C 3.046793 3.875950 3.334301 2.710964 2.764743 13 H 3.898278 4.833057 3.997437 3.436745 3.146243 14 C 2.898152 3.567422 3.576609 2.118807 2.402247 15 H 2.915601 3.247428 3.801180 2.368341 3.042368 16 H 3.680570 4.377846 4.347672 2.576471 2.549041 6 7 8 9 10 6 H 0.000000 7 C 3.570415 0.000000 8 H 3.251472 1.100753 0.000000 9 H 4.380407 1.098878 1.852528 0.000000 10 C 3.877222 1.381757 2.167774 2.153014 0.000000 11 H 4.833826 2.151608 3.111937 2.476330 1.101851 12 C 3.399942 2.421244 2.761586 3.408556 1.397498 13 H 4.158008 3.398030 3.847839 4.283758 2.152062 14 C 2.390329 2.828810 2.671676 3.916867 2.421350 15 H 2.315610 2.671439 2.094707 3.727939 2.761594 16 H 2.601684 3.917027 3.728223 4.996777 3.408678 11 12 13 14 15 11 H 0.000000 12 C 2.152066 0.000000 13 H 2.445304 1.101848 0.000000 14 C 3.398086 1.381879 2.151645 0.000000 15 H 3.847864 2.167675 3.111814 1.100783 0.000000 16 H 4.283810 2.153114 2.476313 1.098886 1.852497 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 1.453879 -0.695840 -0.251670 2 1 0 1.995799 -1.247006 0.531308 3 1 0 1.297160 -1.245949 -1.190802 4 6 0 1.458034 0.687016 -0.252561 5 1 0 1.304217 1.236816 -1.192389 6 1 0 2.004824 1.235723 0.528767 7 6 0 -0.388772 -1.413480 0.511977 8 1 0 -0.092885 -1.047792 1.507156 9 1 0 -0.280786 -2.497718 0.369498 10 6 0 -1.257253 -0.694645 -0.286940 11 1 0 -1.846988 -1.216273 -1.057778 12 6 0 -1.252675 0.702845 -0.286308 13 1 0 -1.839084 1.229018 -1.056590 14 6 0 -0.378694 1.415312 0.512528 15 1 0 -0.085281 1.046901 1.507468 16 1 0 -0.264093 2.499031 0.371206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760321 3.8587535 2.4541611 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36477 -1.17081 -1.10556 -0.89140 -0.80925 Alpha occ. eigenvalues -- -0.68409 -0.61839 -0.58402 -0.53129 -0.51039 Alpha occ. eigenvalues -- -0.49733 -0.46890 -0.45568 -0.43862 -0.42475 Alpha occ. eigenvalues -- -0.32500 -0.32394 Alpha virt. eigenvalues -- 0.02314 0.03380 0.10686 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16102 0.16359 0.16854 0.16978 0.18786 Alpha virt. eigenvalues -- 0.18947 0.19149 0.20524 0.20547 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212271 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.895365 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891949 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212092 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891991 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895362 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169231 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890051 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897585 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.165036 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878539 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165209 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.878558 0.000000 0.000000 0.000000 14 C 0.000000 4.169052 0.000000 0.000000 15 H 0.000000 0.000000 0.890114 0.000000 16 H 0.000000 0.000000 0.000000 0.897597 Mulliken charges: 1 1 C -0.212271 2 H 0.104635 3 H 0.108051 4 C -0.212092 5 H 0.108009 6 H 0.104638 7 C -0.169231 8 H 0.109949 9 H 0.102415 10 C -0.165036 11 H 0.121461 12 C -0.165209 13 H 0.121442 14 C -0.169052 15 H 0.109886 16 H 0.102403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000416 4 C 0.000555 7 C 0.043132 10 C -0.043575 12 C -0.043766 14 C 0.043238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5456 Y= -0.0016 Z= 0.1270 Tot= 0.5602 N-N= 1.422006011739D+02 E-N=-2.403686427525D+02 KE=-2.140092109207D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RAM1|ZDO|C6H10|RP2513|21-Jan-2016|0 ||# opt=(calcfc,ts,noeigen) freq am1 scrf=check geom=connectivity||Tit le Card Required||0,1|C,1.3850569924,0.7242379808,-0.8577021741|H,1.35 81779496,1.2728643168,-1.8110137335|H,1.8200314195,1.2745595165,-0.010 8895099|C,1.3819965923,-0.658619691,-0.8555638503|H,1.8142060964,-1.20 82054327,-0.0068201534|H,1.3545033589,-1.2098766321,-1.8073471427|C,-0 .5470195796,1.4529226926,-0.378511255|H,-0.9024754238,1.0862651114,-1. 353637489|H,-0.3700573782,2.5364250861,-0.3311760873|C,-0.7741069661,0 .7384811714,0.7822023668|H,-0.7875177497,1.2629118993,1.7511541846|C,- 0.7778050516,-0.6590119998,0.7829064499|H,-0.7941233446,-1.1823829187, 1.752383026|C,-0.5534207742,-1.3758799239,-0.3769827058|H,-0.907044595 ,-1.0084365787,-1.3525124692|H,-0.3826926361,-2.460335408,-0.328407687 1||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116548|RMSD=6.155e-009|RMS F=2.870e-005|Dipole=0.142904,-0.0005549,-0.1677699|PG=C01 [X(C6H10)]|| @ Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 10:45:41 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene+buta transition (1).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3850569924,0.7242379808,-0.8577021741 H,0,1.3581779496,1.2728643168,-1.8110137335 H,0,1.8200314195,1.2745595165,-0.0108895099 C,0,1.3819965923,-0.658619691,-0.8555638503 H,0,1.8142060964,-1.2082054327,-0.0068201534 H,0,1.3545033589,-1.2098766321,-1.8073471427 C,0,-0.5470195796,1.4529226926,-0.378511255 H,0,-0.9024754238,1.0862651114,-1.353637489 H,0,-0.3700573782,2.5364250861,-0.3311760873 C,0,-0.7741069661,0.7384811714,0.7822023668 H,0,-0.7875177497,1.2629118993,1.7511541846 C,0,-0.7778050516,-0.6590119998,0.7829064499 H,0,-0.7941233446,-1.1823829187,1.752383026 C,0,-0.5534207742,-1.3758799239,-0.3769827058 H,0,-0.907044595,-1.0084365787,-1.3525124692 H,0,-0.3826926361,-2.460335408,-0.3284076871 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0996 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3829 calculate D2E/DX2 analytically ! ! R4 R(2,8) 2.314 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0996 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1002 calculate D2E/DX2 analytically ! ! R7 R(4,15) 2.3683 calculate D2E/DX2 analytically ! ! R8 R(6,15) 2.3156 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1008 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3818 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.1019 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.3975 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.1018 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.3819 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.1008 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.3008 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.9953 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.01 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 79.1869 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 120.0071 calculate D2E/DX2 analytically ! ! A6 A(1,4,6) 119.9834 calculate D2E/DX2 analytically ! ! A7 A(1,4,15) 98.5991 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 115.2838 calculate D2E/DX2 analytically ! ! A9 A(5,4,15) 117.9057 calculate D2E/DX2 analytically ! ! A10 A(8,7,9) 114.7461 calculate D2E/DX2 analytically ! ! A11 A(8,7,10) 121.2556 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 120.0066 calculate D2E/DX2 analytically ! ! A13 A(2,8,7) 80.3727 calculate D2E/DX2 analytically ! ! A14 A(7,10,11) 119.6444 calculate D2E/DX2 analytically ! ! A15 A(7,10,12) 121.1921 calculate D2E/DX2 analytically ! ! A16 A(11,10,12) 118.3904 calculate D2E/DX2 analytically ! ! A17 A(10,12,13) 118.3903 calculate D2E/DX2 analytically ! ! A18 A(10,12,14) 121.1921 calculate D2E/DX2 analytically ! ! A19 A(13,12,14) 119.6378 calculate D2E/DX2 analytically ! ! A20 A(12,14,15) 121.2332 calculate D2E/DX2 analytically ! ! A21 A(12,14,16) 120.005 calculate D2E/DX2 analytically ! ! A22 A(15,14,16) 114.7401 calculate D2E/DX2 analytically ! ! A23 A(4,15,14) 63.4396 calculate D2E/DX2 analytically ! ! A24 A(6,15,14) 80.2869 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) -113.5473 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 90.7195 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 154.6144 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 0.1097 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,15) -76.0446 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.024 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -154.4807 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,15) 129.3651 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,7) 48.5748 calculate D2E/DX2 analytically ! ! D10 D(1,4,15,14) -116.9857 calculate D2E/DX2 analytically ! ! D11 D(5,4,15,14) 13.7395 calculate D2E/DX2 analytically ! ! D12 D(9,7,8,2) 79.8156 calculate D2E/DX2 analytically ! ! D13 D(10,7,8,2) -122.6788 calculate D2E/DX2 analytically ! ! D14 D(8,7,10,11) -155.6722 calculate D2E/DX2 analytically ! ! D15 D(8,7,10,12) 34.561 calculate D2E/DX2 analytically ! ! D16 D(9,7,10,11) 0.6721 calculate D2E/DX2 analytically ! ! D17 D(9,7,10,12) -169.0947 calculate D2E/DX2 analytically ! ! D18 D(7,10,12,13) 169.8996 calculate D2E/DX2 analytically ! ! D19 D(7,10,12,14) 0.0526 calculate D2E/DX2 analytically ! ! D20 D(11,10,12,13) 0.008 calculate D2E/DX2 analytically ! ! D21 D(11,10,12,14) -169.839 calculate D2E/DX2 analytically ! ! D22 D(10,12,14,15) -34.6194 calculate D2E/DX2 analytically ! ! D23 D(10,12,14,16) 169.1224 calculate D2E/DX2 analytically ! ! D24 D(13,12,14,15) 155.6583 calculate D2E/DX2 analytically ! ! D25 D(13,12,14,16) -0.5999 calculate D2E/DX2 analytically ! ! D26 D(12,14,15,4) 100.2462 calculate D2E/DX2 analytically ! ! D27 D(12,14,15,6) 122.7602 calculate D2E/DX2 analytically ! ! D28 D(16,14,15,4) -102.3288 calculate D2E/DX2 analytically ! ! D29 D(16,14,15,6) -79.8149 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385057 0.724238 -0.857702 2 1 0 1.358178 1.272864 -1.811014 3 1 0 1.820031 1.274560 -0.010890 4 6 0 1.381997 -0.658620 -0.855564 5 1 0 1.814206 -1.208205 -0.006820 6 1 0 1.354503 -1.209877 -1.807347 7 6 0 -0.547020 1.452923 -0.378511 8 1 0 -0.902475 1.086265 -1.353637 9 1 0 -0.370057 2.536425 -0.331176 10 6 0 -0.774107 0.738481 0.782202 11 1 0 -0.787518 1.262912 1.751154 12 6 0 -0.777805 -0.659012 0.782906 13 1 0 -0.794123 -1.182383 1.752383 14 6 0 -0.553421 -1.375880 -0.376983 15 1 0 -0.907045 -1.008437 -1.352512 16 1 0 -0.382693 -2.460335 -0.328408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100235 0.000000 3 H 1.099613 1.858429 0.000000 4 C 1.382863 2.155013 2.154653 0.000000 5 H 2.154648 3.101416 2.482775 1.099643 0.000000 6 H 2.154892 2.482746 3.101032 1.100242 1.858286 7 C 2.119794 2.390452 2.402059 2.899533 3.577030 8 H 2.368506 2.313994 3.041459 2.917450 3.802482 9 H 2.577145 2.602557 2.547818 3.681438 4.347237 10 C 2.711361 3.399555 2.765127 3.046794 3.333393 11 H 3.437496 4.158503 3.147101 3.897955 3.995730 12 C 3.046793 3.875950 3.334301 2.710964 2.764743 13 H 3.898278 4.833057 3.997437 3.436745 3.146243 14 C 2.898152 3.567422 3.576609 2.118807 2.402247 15 H 2.915601 3.247428 3.801180 2.368341 3.042368 16 H 3.680570 4.377846 4.347672 2.576471 2.549041 6 7 8 9 10 6 H 0.000000 7 C 3.570415 0.000000 8 H 3.251472 1.100753 0.000000 9 H 4.380407 1.098878 1.852528 0.000000 10 C 3.877222 1.381757 2.167774 2.153014 0.000000 11 H 4.833826 2.151608 3.111937 2.476330 1.101851 12 C 3.399942 2.421244 2.761586 3.408556 1.397498 13 H 4.158008 3.398030 3.847839 4.283758 2.152062 14 C 2.390329 2.828810 2.671676 3.916867 2.421350 15 H 2.315610 2.671439 2.094707 3.727939 2.761594 16 H 2.601684 3.917027 3.728223 4.996777 3.408678 11 12 13 14 15 11 H 0.000000 12 C 2.152066 0.000000 13 H 2.445304 1.101848 0.000000 14 C 3.398086 1.381879 2.151645 0.000000 15 H 3.847864 2.167675 3.111814 1.100783 0.000000 16 H 4.283810 2.153114 2.476313 1.098886 1.852497 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 1.453879 -0.695840 -0.251670 2 1 0 1.995799 -1.247006 0.531308 3 1 0 1.297160 -1.245949 -1.190802 4 6 0 1.458034 0.687016 -0.252561 5 1 0 1.304217 1.236816 -1.192389 6 1 0 2.004824 1.235723 0.528767 7 6 0 -0.388772 -1.413480 0.511977 8 1 0 -0.092885 -1.047792 1.507156 9 1 0 -0.280786 -2.497718 0.369498 10 6 0 -1.257253 -0.694645 -0.286940 11 1 0 -1.846988 -1.216273 -1.057778 12 6 0 -1.252675 0.702845 -0.286308 13 1 0 -1.839084 1.229018 -1.056590 14 6 0 -0.378694 1.415312 0.512528 15 1 0 -0.085281 1.046901 1.507468 16 1 0 -0.264093 2.499031 0.371206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760321 3.8587535 2.4541611 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2006011739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene+buta transition (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654800942 A.U. after 2 cycles NFock= 1 Conv=0.61D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.93D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.76D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.24D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.12D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.72D-07 Max=2.64D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=5.45D-08 Max=5.58D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=9.67D-09 Max=9.17D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36477 -1.17081 -1.10556 -0.89140 -0.80925 Alpha occ. eigenvalues -- -0.68409 -0.61839 -0.58402 -0.53129 -0.51039 Alpha occ. eigenvalues -- -0.49733 -0.46890 -0.45568 -0.43862 -0.42475 Alpha occ. eigenvalues -- -0.32500 -0.32394 Alpha virt. eigenvalues -- 0.02314 0.03380 0.10686 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16102 0.16359 0.16854 0.16978 0.18786 Alpha virt. eigenvalues -- 0.18947 0.19149 0.20524 0.20547 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212271 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.895365 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891948 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212092 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891991 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895362 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169231 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890051 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897585 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.165036 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878539 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165209 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.878558 0.000000 0.000000 0.000000 14 C 0.000000 4.169052 0.000000 0.000000 15 H 0.000000 0.000000 0.890114 0.000000 16 H 0.000000 0.000000 0.000000 0.897597 Mulliken charges: 1 1 C -0.212271 2 H 0.104635 3 H 0.108052 4 C -0.212092 5 H 0.108009 6 H 0.104638 7 C -0.169231 8 H 0.109949 9 H 0.102415 10 C -0.165036 11 H 0.121461 12 C -0.165209 13 H 0.121442 14 C -0.169052 15 H 0.109886 16 H 0.102403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000416 4 C 0.000555 7 C 0.043132 10 C -0.043575 12 C -0.043766 14 C 0.043238 APT charges: 1 1 C -0.129269 2 H 0.064634 3 H 0.052535 4 C -0.129176 5 H 0.052466 6 H 0.064704 7 C -0.032995 8 H 0.044959 9 H 0.067386 10 C -0.168739 11 H 0.101496 12 C -0.169250 13 H 0.101526 14 C -0.032545 15 H 0.044821 16 H 0.067408 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012099 4 C -0.012006 7 C 0.079350 10 C -0.067242 12 C -0.067724 14 C 0.079683 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5456 Y= -0.0016 Z= 0.1270 Tot= 0.5602 N-N= 1.422006011739D+02 E-N=-2.403686427589D+02 KE=-2.140092109087D+01 Exact polarizability: 66.741 0.030 74.367 8.402 -0.031 41.027 Approx polarizability: 55.326 0.024 63.277 7.310 -0.030 28.364 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -955.7639 -5.7665 -4.9445 -0.0033 0.0066 0.0244 Low frequencies --- 3.1498 147.1515 246.6135 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3326467 1.4070211 1.2379014 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -955.7639 147.1515 246.6135 Red. masses -- 6.2262 1.9529 4.8537 Frc consts -- 3.3510 0.0249 0.1739 IR Inten -- 5.6689 0.2694 0.3399 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.13 -0.12 0.06 0.02 0.17 -0.02 0.23 -0.03 2 1 -0.21 -0.06 0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 3 1 -0.22 -0.06 0.09 0.21 -0.23 0.29 -0.19 0.27 -0.02 4 6 0.29 -0.13 -0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 5 1 -0.22 0.06 0.09 -0.22 -0.23 -0.29 0.20 0.27 0.02 6 1 -0.21 0.06 0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 7 6 -0.31 -0.09 0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 8 1 0.27 0.08 -0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 9 1 -0.08 -0.05 0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 10 6 0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 11 1 0.12 0.05 -0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 12 6 0.03 0.09 0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 13 1 0.12 -0.05 -0.13 -0.02 0.08 0.11 0.22 -0.04 -0.09 14 6 -0.31 0.09 0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 15 1 0.27 -0.08 -0.16 0.10 -0.12 0.02 0.07 -0.14 -0.02 16 1 -0.08 0.05 0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 4 5 6 A A A Frequencies -- 272.3881 389.5149 422.0237 Red. masses -- 2.8231 2.8257 2.0643 Frc consts -- 0.1234 0.2526 0.2166 IR Inten -- 0.4666 0.0429 2.5023 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.07 0.09 0.00 -0.02 -0.12 0.02 0.02 2 1 0.03 0.01 0.14 0.07 -0.01 -0.01 -0.17 -0.04 0.02 3 1 0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 0.02 4 6 0.13 0.00 0.07 0.09 0.00 -0.02 0.12 0.02 -0.02 5 1 0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 -0.02 6 1 0.03 -0.01 0.14 0.07 0.01 -0.01 0.17 -0.04 -0.02 7 6 0.03 -0.03 -0.16 0.01 0.24 0.05 -0.04 0.00 0.05 8 1 0.12 -0.12 -0.14 -0.01 0.47 -0.02 -0.28 0.02 0.12 9 1 0.05 -0.01 -0.29 0.08 0.21 0.33 0.09 0.01 0.07 10 6 -0.17 0.00 0.09 -0.10 0.00 -0.06 0.11 -0.03 -0.12 11 1 -0.38 0.02 0.23 -0.11 -0.12 0.04 0.39 0.00 -0.35 12 6 -0.17 0.00 0.08 -0.10 0.00 -0.06 -0.11 -0.03 0.12 13 1 -0.38 -0.02 0.23 -0.11 0.12 0.04 -0.39 0.01 0.35 14 6 0.03 0.03 -0.16 0.01 -0.24 0.05 0.04 0.00 -0.05 15 1 0.12 0.12 -0.14 -0.02 -0.47 -0.02 0.28 0.02 -0.12 16 1 0.05 0.01 -0.29 0.08 -0.21 0.33 -0.09 0.01 -0.07 7 8 9 A A A Frequencies -- 506.1183 629.5929 685.5565 Red. masses -- 3.5561 2.0824 1.0989 Frc consts -- 0.5367 0.4863 0.3043 IR Inten -- 0.8516 0.5521 1.2876 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 2 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 -0.38 0.12 0.29 3 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 4 6 -0.26 -0.03 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 5 1 -0.24 -0.02 0.10 0.03 0.01 0.00 0.48 0.11 -0.06 6 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 7 6 -0.13 0.00 0.08 0.01 -0.07 0.07 0.00 0.00 0.01 8 1 -0.02 0.18 -0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 9 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 10 6 0.07 0.02 -0.09 0.11 0.11 0.12 0.01 0.00 0.02 11 1 0.25 0.06 -0.25 0.24 0.02 0.06 0.03 0.00 0.00 12 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 13 1 -0.25 0.07 0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 14 6 0.13 0.00 -0.08 -0.02 -0.07 -0.07 0.00 0.00 0.01 15 1 0.02 0.18 0.02 -0.09 -0.48 -0.19 -0.01 -0.03 0.01 16 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 729.4304 816.8061 876.4061 Red. masses -- 1.1437 1.2527 1.0229 Frc consts -- 0.3585 0.4924 0.4629 IR Inten -- 20.2956 0.3664 0.3673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.04 0.01 0.02 -0.01 0.00 -0.02 2 1 0.00 0.02 0.02 -0.04 0.03 0.04 0.23 0.42 0.13 3 1 0.01 -0.01 0.02 -0.04 -0.02 0.04 -0.09 -0.42 0.26 4 6 -0.02 0.00 0.02 0.04 0.01 -0.02 -0.01 0.00 -0.02 5 1 0.01 0.01 0.02 0.04 -0.01 -0.03 -0.09 0.42 0.26 6 1 0.00 -0.02 0.02 0.04 0.03 -0.04 0.23 -0.42 0.13 7 6 0.00 -0.03 -0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 8 1 0.25 0.14 -0.15 0.36 0.12 -0.18 0.04 -0.01 -0.01 9 1 -0.35 -0.11 0.30 -0.44 -0.12 0.30 0.01 0.00 -0.02 10 6 0.05 0.00 -0.04 0.07 0.02 -0.02 -0.01 0.00 0.00 11 1 -0.31 -0.03 0.26 -0.04 0.01 0.07 0.03 0.00 -0.03 12 6 0.05 0.00 -0.04 -0.07 0.02 0.03 -0.01 0.00 0.00 13 1 -0.31 0.03 0.26 0.04 0.01 -0.07 0.03 0.00 -0.03 14 6 0.00 0.03 -0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 15 1 0.25 -0.14 -0.15 -0.36 0.12 0.18 0.04 0.01 -0.01 16 1 -0.35 0.11 0.30 0.44 -0.13 -0.30 0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 916.3991 923.2652 938.6631 Red. masses -- 1.2135 1.1535 1.0717 Frc consts -- 0.6004 0.5793 0.5564 IR Inten -- 2.0331 29.4478 0.9498 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 -0.05 2 1 0.28 0.05 -0.13 0.08 -0.01 -0.04 -0.42 -0.03 0.22 3 1 0.28 0.00 -0.09 0.09 0.04 -0.03 0.49 0.03 -0.14 4 6 0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 0.05 5 1 0.27 0.00 -0.09 0.09 -0.04 -0.03 -0.49 0.04 0.14 6 1 0.29 -0.05 -0.14 0.08 0.01 -0.04 0.42 -0.03 -0.22 7 6 -0.03 -0.01 0.04 0.02 0.01 -0.03 0.00 0.00 0.01 8 1 -0.34 -0.20 0.20 0.25 0.01 -0.10 -0.05 0.00 0.02 9 1 -0.32 -0.05 0.02 -0.37 -0.05 0.13 -0.01 -0.01 0.03 10 6 -0.01 0.03 -0.02 -0.05 0.01 0.05 0.01 0.00 0.01 11 1 -0.07 -0.02 0.06 0.38 0.05 -0.32 0.01 -0.02 0.03 12 6 -0.01 -0.03 -0.02 -0.05 -0.01 0.05 -0.01 0.00 -0.01 13 1 -0.07 0.02 0.06 0.38 -0.05 -0.32 -0.01 -0.02 -0.03 14 6 -0.03 0.01 0.04 0.02 -0.01 -0.03 0.00 0.00 -0.01 15 1 -0.34 0.20 0.19 0.25 -0.01 -0.10 0.06 0.00 -0.03 16 1 -0.32 0.05 0.02 -0.37 0.05 0.13 0.01 -0.01 -0.03 16 17 18 A A A Frequencies -- 984.3786 992.5228 1046.5186 Red. masses -- 1.4587 1.2843 1.0830 Frc consts -- 0.8328 0.7454 0.6988 IR Inten -- 4.6351 2.4689 1.3660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 2 1 0.01 0.02 0.00 -0.12 -0.03 0.06 -0.32 -0.06 0.17 3 1 0.04 0.00 0.00 -0.07 -0.01 0.03 -0.26 -0.12 0.10 4 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 5 1 -0.04 0.00 0.00 -0.07 0.01 0.03 0.26 -0.12 -0.11 6 1 -0.01 0.02 0.00 -0.12 0.03 0.06 0.32 -0.07 -0.17 7 6 0.02 0.01 -0.02 -0.01 0.09 0.04 -0.03 0.00 0.01 8 1 0.17 0.02 -0.07 0.29 -0.29 0.06 0.36 0.09 -0.15 9 1 -0.16 -0.02 0.06 -0.26 0.11 -0.42 0.27 0.06 -0.16 10 6 -0.11 -0.02 0.08 0.03 0.03 -0.02 0.01 0.00 0.00 11 1 0.49 0.04 -0.42 -0.02 -0.13 0.12 0.05 -0.02 -0.01 12 6 0.11 -0.02 -0.08 0.03 -0.03 -0.02 -0.01 0.00 0.00 13 1 -0.48 0.05 0.42 -0.02 0.13 0.12 -0.05 -0.02 0.01 14 6 -0.02 0.01 0.02 -0.01 -0.09 0.04 0.03 0.00 -0.01 15 1 -0.17 0.02 0.07 0.29 0.29 0.06 -0.36 0.10 0.15 16 1 0.15 -0.02 -0.06 -0.26 -0.11 -0.42 -0.27 0.06 0.16 19 20 21 A A A Frequencies -- 1088.4968 1100.6205 1101.1612 Red. masses -- 1.5751 1.2162 1.3484 Frc consts -- 1.0996 0.8680 0.9633 IR Inten -- 0.1052 33.0775 2.3356 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.01 -0.06 -0.01 0.03 -0.06 -0.01 0.02 2 1 -0.12 -0.04 0.06 0.37 0.11 -0.18 0.18 0.07 -0.09 3 1 -0.20 -0.01 0.04 0.41 0.11 -0.13 0.20 0.01 -0.04 4 6 -0.04 0.01 0.01 -0.02 0.00 0.02 0.09 -0.02 -0.03 5 1 0.19 -0.01 -0.04 0.27 -0.09 -0.09 -0.39 0.07 0.10 6 1 0.12 -0.04 -0.06 0.23 -0.07 -0.12 -0.35 0.12 0.17 7 6 0.04 -0.09 -0.05 -0.07 -0.03 0.05 -0.03 -0.05 0.01 8 1 -0.37 0.23 -0.02 0.38 0.09 -0.14 0.14 0.16 -0.11 9 1 0.21 -0.11 0.36 0.35 0.04 -0.11 0.30 -0.01 0.05 10 6 0.02 0.06 0.08 0.00 0.00 -0.02 0.02 0.04 0.02 11 1 0.01 0.21 -0.02 -0.01 -0.01 0.00 0.00 0.15 -0.04 12 6 -0.01 0.06 -0.08 -0.01 0.02 -0.03 -0.02 0.03 -0.01 13 1 -0.01 0.21 0.02 -0.01 0.08 0.02 0.00 0.12 0.03 14 6 -0.04 -0.09 0.05 -0.05 0.00 0.04 0.07 -0.06 -0.03 15 1 0.37 0.22 0.02 0.27 0.00 -0.07 -0.32 0.19 0.17 16 1 -0.21 -0.11 -0.36 0.16 -0.04 -0.13 -0.44 0.01 0.02 22 23 24 A A A Frequencies -- 1170.6964 1208.3285 1268.0576 Red. masses -- 1.4779 1.1968 1.1692 Frc consts -- 1.1934 1.0295 1.1077 IR Inten -- 0.0804 0.2396 0.4086 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 2 1 -0.13 -0.47 -0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 3 1 0.03 0.45 -0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 4 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 5 1 -0.03 0.45 0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 6 1 0.12 -0.47 0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 7 6 -0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 8 1 0.07 0.03 -0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 9 1 0.01 0.00 -0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 10 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 11 1 0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 12 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 13 1 -0.01 0.00 0.00 -0.22 -0.62 -0.16 0.27 0.56 0.22 14 6 0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 15 1 -0.07 0.03 0.03 -0.01 -0.10 -0.03 -0.12 -0.17 -0.10 16 1 -0.02 0.00 0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 25 26 27 A A A Frequencies -- 1353.7372 1370.8596 1393.0709 Red. masses -- 1.1959 1.2491 1.1026 Frc consts -- 1.2912 1.3830 1.2607 IR Inten -- 0.0220 0.4081 0.7315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.01 -0.02 0.01 0.00 0.03 0.00 2 1 0.08 0.39 0.16 0.02 -0.25 -0.17 -0.02 -0.17 -0.12 3 1 -0.07 0.39 -0.17 0.11 -0.26 0.12 0.07 -0.16 0.10 4 6 -0.01 -0.06 0.00 -0.01 0.02 0.01 0.00 0.03 0.00 5 1 -0.07 -0.39 -0.17 0.11 0.26 0.12 -0.07 -0.16 -0.10 6 1 0.08 -0.39 0.16 0.02 0.25 -0.17 0.02 -0.17 0.12 7 6 -0.02 0.02 -0.04 -0.04 0.00 -0.04 -0.02 0.02 -0.03 8 1 -0.16 0.19 -0.06 -0.15 0.36 -0.14 0.13 -0.40 0.10 9 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 0.22 -0.03 0.40 10 6 0.04 0.02 0.04 0.05 0.05 0.05 -0.03 0.03 -0.03 11 1 0.09 -0.13 0.10 0.14 -0.18 0.13 0.03 -0.13 0.03 12 6 0.04 -0.02 0.04 0.05 -0.05 0.05 0.03 0.03 0.03 13 1 0.09 0.13 0.10 0.14 0.18 0.13 -0.03 -0.13 -0.03 14 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 0.02 0.02 0.03 15 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 -0.13 -0.40 -0.10 16 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 -0.22 -0.02 -0.40 28 29 30 A A A Frequencies -- 1395.5786 1484.1083 1540.6852 Red. masses -- 1.1157 1.8386 3.7983 Frc consts -- 1.2802 2.3860 5.3122 IR Inten -- 0.2928 0.9745 3.6792 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 2 1 0.03 0.36 0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 3 1 -0.16 0.37 -0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 4 6 -0.01 -0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 5 1 0.16 0.37 0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 6 1 -0.03 0.36 -0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 7 6 -0.01 0.01 -0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 8 1 0.08 -0.18 0.04 -0.02 0.42 -0.07 -0.19 -0.02 0.08 9 1 0.10 -0.01 0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 10 6 -0.01 0.01 -0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 11 1 0.02 -0.06 0.02 -0.09 0.07 -0.12 -0.11 0.05 -0.05 12 6 0.01 0.01 0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 13 1 -0.02 -0.06 -0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.05 14 6 0.01 0.01 0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 15 1 -0.08 -0.18 -0.04 -0.03 -0.42 -0.07 -0.19 0.03 0.08 16 1 -0.10 -0.01 -0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 31 32 33 A A A Frequencies -- 1689.8454 1720.5514 3144.6362 Red. masses -- 6.6536 8.8680 1.0978 Frc consts -- 11.1944 15.4672 6.3962 IR Inten -- 3.8904 0.0611 0.0026 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.02 0.31 -0.01 -0.02 0.00 -0.06 2 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 0.24 -0.26 0.34 3 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 0.06 0.24 0.37 4 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 0.02 0.00 0.06 5 1 0.01 -0.01 -0.01 0.03 0.03 0.18 -0.06 0.24 -0.38 6 1 0.05 -0.03 -0.02 -0.13 0.03 -0.14 -0.25 -0.26 -0.34 7 6 0.19 -0.19 0.20 0.09 -0.15 0.12 0.00 0.01 0.01 8 1 0.07 0.21 0.09 0.12 0.18 0.00 -0.05 -0.06 -0.16 9 1 -0.04 -0.16 -0.16 0.08 -0.11 0.03 0.01 -0.08 -0.01 10 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 11 1 0.05 -0.36 -0.01 0.07 -0.01 -0.01 0.05 0.04 0.06 12 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 13 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 -0.05 0.04 -0.06 14 6 -0.20 -0.19 -0.20 0.09 0.15 0.12 0.00 0.01 -0.01 15 1 -0.06 0.21 -0.09 0.12 -0.17 -0.01 0.05 -0.06 0.17 16 1 0.04 -0.16 0.16 0.08 0.10 0.03 -0.01 -0.09 0.01 34 35 36 A A A Frequencies -- 3149.1695 3150.6416 3174.1560 Red. masses -- 1.0938 1.0914 1.1084 Frc consts -- 6.3909 6.3831 6.5798 IR Inten -- 3.0272 0.7915 7.7046 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 0.01 -0.06 2 1 -0.03 0.03 -0.04 -0.08 0.08 -0.11 0.28 -0.31 0.40 3 1 -0.01 -0.02 -0.03 -0.02 -0.08 -0.12 0.05 0.21 0.32 4 6 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.03 -0.01 -0.06 5 1 0.00 0.01 -0.02 0.02 -0.08 0.12 0.05 -0.21 0.33 6 1 -0.02 -0.02 -0.03 0.08 0.09 0.11 0.28 0.30 0.40 7 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 8 1 0.15 0.17 0.51 -0.14 -0.16 -0.47 0.00 0.00 0.01 9 1 -0.04 0.29 0.02 0.04 -0.29 -0.02 -0.01 0.05 0.01 10 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 11 1 -0.13 -0.12 -0.17 0.19 0.17 0.25 -0.04 -0.03 -0.05 12 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 13 1 -0.14 0.13 -0.19 -0.18 0.16 -0.23 -0.03 0.03 -0.04 14 6 -0.01 0.04 -0.05 -0.01 0.03 -0.04 0.00 0.00 0.00 15 1 0.16 -0.19 0.54 0.13 -0.15 0.43 0.00 0.00 0.02 16 1 -0.04 -0.31 0.02 -0.04 -0.26 0.02 -0.01 -0.05 0.01 37 38 39 A A A Frequencies -- 3174.5645 3183.4211 3187.1784 Red. masses -- 1.0851 1.0858 1.0509 Frc consts -- 6.4429 6.4831 6.2894 IR Inten -- 12.3433 42.1955 18.2417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 2 1 -0.01 0.01 -0.01 0.05 -0.05 0.07 -0.19 0.18 -0.28 3 1 0.00 -0.02 -0.03 -0.01 -0.02 -0.05 0.09 0.28 0.49 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 5 1 0.00 -0.01 0.02 -0.01 0.02 -0.05 0.09 -0.28 0.50 6 1 0.00 0.00 0.00 0.05 0.05 0.07 -0.19 -0.18 -0.29 7 6 0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 8 1 -0.08 -0.08 -0.26 0.07 0.07 0.22 0.02 0.03 0.06 9 1 0.03 -0.21 -0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 10 6 0.03 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 11 1 -0.33 -0.29 -0.42 0.35 0.31 0.45 0.04 0.04 0.06 12 6 -0.03 0.02 -0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 13 1 0.33 -0.29 0.43 0.35 -0.31 0.45 0.04 -0.04 0.06 14 6 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 15 1 0.08 -0.08 0.25 0.07 -0.07 0.22 0.02 -0.03 0.06 16 1 -0.03 -0.21 0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 40 41 42 A A A Frequencies -- 3195.8791 3197.8769 3198.5163 Red. masses -- 1.0517 1.0549 1.0506 Frc consts -- 6.3287 6.3562 6.3324 IR Inten -- 1.8605 4.4643 41.0555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.00 0.00 0.00 0.01 -0.03 0.00 2 1 0.14 -0.14 0.22 -0.03 0.03 -0.04 -0.18 0.18 -0.27 3 1 -0.05 -0.17 -0.30 0.01 0.02 0.03 0.06 0.19 0.34 4 6 0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 5 1 0.05 -0.17 0.29 0.01 -0.04 0.07 -0.06 0.19 -0.33 6 1 -0.14 -0.14 -0.22 -0.05 -0.05 -0.07 0.18 0.18 0.26 7 6 0.01 -0.03 0.02 0.01 -0.04 0.02 0.01 -0.03 0.01 8 1 -0.07 -0.10 -0.25 -0.08 -0.12 -0.28 -0.07 -0.09 -0.23 9 1 -0.05 0.45 0.06 -0.06 0.60 0.08 -0.04 0.40 0.06 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 -0.02 -0.02 -0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.02 0.02 -0.02 0.03 0.02 -0.02 0.03 14 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 -0.01 -0.02 -0.01 15 1 0.07 -0.11 0.25 -0.09 0.13 -0.30 0.06 -0.08 0.20 16 1 0.05 0.46 -0.07 -0.07 -0.62 0.09 0.04 0.35 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.41498 467.70056 735.38010 X 0.99964 0.00136 0.02695 Y -0.00135 1.00000 -0.00011 Z -0.02695 0.00007 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21002 0.18519 0.11778 Rotational constants (GHZ): 4.37603 3.85875 2.45416 1 imaginary frequencies ignored. Zero-point vibrational energy 371830.4 (Joules/Mol) 88.86960 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.72 354.82 391.91 560.42 607.20 (Kelvin) 728.19 905.84 986.36 1049.49 1175.20 1260.95 1318.49 1328.37 1350.53 1416.30 1428.02 1505.70 1566.10 1583.55 1584.32 1684.37 1738.51 1824.45 1947.72 1972.36 2004.32 2007.92 2135.30 2216.70 2431.31 2475.49 4524.42 4530.95 4533.06 4566.90 4567.48 4580.23 4585.63 4598.15 4601.03 4601.95 Zero-point correction= 0.141623 (Hartree/Particle) Thermal correction to Energy= 0.147800 Thermal correction to Enthalpy= 0.148744 Thermal correction to Gibbs Free Energy= 0.112362 Sum of electronic and zero-point Energies= 0.253278 Sum of electronic and thermal Energies= 0.259455 Sum of electronic and thermal Enthalpies= 0.260399 Sum of electronic and thermal Free Energies= 0.224017 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.746 23.885 76.573 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.968 17.923 10.990 Vibration 1 0.617 1.906 2.709 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.757 1.493 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.236 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207570D-51 -51.682835 -119.004125 Total V=0 0.287709D+14 13.458953 30.990385 Vib (Bot) 0.526762D-64 -64.278386 -148.006452 Vib (Bot) 1 0.137908D+01 0.139591 0.321419 Vib (Bot) 2 0.792670D+00 -0.100908 -0.232348 Vib (Bot) 3 0.708641D+00 -0.149574 -0.344406 Vib (Bot) 4 0.461070D+00 -0.336234 -0.774206 Vib (Bot) 5 0.415421D+00 -0.381512 -0.878463 Vib (Bot) 6 0.322965D+00 -0.490844 -1.130211 Vib (V=0) 0.730134D+01 0.863402 1.988058 Vib (V=0) 1 0.196693D+01 0.293788 0.676472 Vib (V=0) 2 0.143719D+01 0.157514 0.362690 Vib (V=0) 3 0.136728D+01 0.135857 0.312822 Vib (V=0) 4 0.118014D+01 0.071932 0.165630 Vib (V=0) 5 0.115006D+01 0.060719 0.139812 Vib (V=0) 6 0.109524D+01 0.039508 0.090970 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134820D+06 5.129754 11.811694 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026434 -0.000003919 -0.000021458 2 1 0.000058776 -0.000007359 0.000016641 3 1 0.000005439 0.000016466 -0.000009082 4 6 0.000059846 0.000025989 -0.000039420 5 1 0.000001998 -0.000004593 -0.000008398 6 1 -0.000002417 -0.000009733 0.000012155 7 6 -0.000017480 0.000002551 -0.000006766 8 1 -0.000024498 0.000002634 0.000002474 9 1 -0.000001113 -0.000001633 0.000000142 10 6 -0.000058580 0.000010480 0.000013690 11 1 0.000006956 -0.000004139 0.000002071 12 6 0.000039699 -0.000071736 -0.000003127 13 1 -0.000001581 0.000004593 0.000002840 14 6 -0.000112594 0.000041959 0.000037236 15 1 -0.000000610 -0.000009400 -0.000007823 16 1 0.000019726 0.000007838 0.000008825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112594 RMS 0.000028700 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089314 RMS 0.000026248 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.25866 0.00496 0.00942 0.01229 0.01330 Eigenvalues --- 0.01792 0.01948 0.02645 0.02832 0.02873 Eigenvalues --- 0.02994 0.03565 0.03990 0.05125 0.06646 Eigenvalues --- 0.07638 0.08952 0.09340 0.09554 0.10234 Eigenvalues --- 0.10770 0.11164 0.11505 0.12044 0.13222 Eigenvalues --- 0.13626 0.14842 0.18400 0.32107 0.33692 Eigenvalues --- 0.34751 0.35293 0.35749 0.36445 0.36547 Eigenvalues --- 0.36978 0.37275 0.38283 0.53886 0.63252 Eigenvalues --- 0.64971 0.76725 Eigenvectors required to have negative eigenvalues: R7 A23 A13 A24 R3 1 -0.36028 -0.34346 -0.34312 -0.27695 0.24073 D3 A4 R13 D7 R4 1 -0.20988 -0.19903 -0.19687 0.19068 -0.19002 Angle between quadratic step and forces= 76.55 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083683 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07914 -0.00005 0.00000 -0.00003 -0.00003 2.07911 R2 2.07797 0.00000 0.00000 0.00004 0.00004 2.07801 R3 2.61323 -0.00001 0.00000 0.00010 0.00010 2.61333 R4 4.37281 0.00007 0.00000 0.00326 0.00326 4.37608 R5 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R6 2.07916 -0.00002 0.00000 -0.00004 -0.00004 2.07911 R7 4.47552 0.00008 0.00000 0.00076 0.00076 4.47628 R8 4.37587 0.00001 0.00000 0.00021 0.00021 4.37608 R9 2.08012 0.00000 0.00000 0.00002 0.00002 2.08015 R10 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R11 2.61114 0.00004 0.00000 0.00020 0.00020 2.61134 R12 2.08220 0.00000 0.00000 -0.00002 -0.00002 2.08218 R13 2.64089 0.00002 0.00000 -0.00004 -0.00004 2.64085 R14 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R15 2.61137 -0.00004 0.00000 -0.00004 -0.00004 2.61134 R16 2.08018 0.00000 0.00000 -0.00003 -0.00003 2.08015 R17 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 A1 2.01238 -0.00003 0.00000 -0.00039 -0.00039 2.01199 A2 2.09431 0.00001 0.00000 -0.00007 -0.00007 2.09424 A3 2.09457 0.00002 0.00000 -0.00002 -0.00002 2.09455 A4 1.38207 0.00002 0.00000 -0.00122 -0.00122 1.38085 A5 2.09452 -0.00001 0.00000 0.00003 0.00003 2.09455 A6 2.09410 0.00003 0.00000 0.00013 0.00013 2.09424 A7 1.72088 0.00002 0.00000 0.00073 0.00073 1.72161 A8 2.01208 -0.00001 0.00000 -0.00009 -0.00009 2.01199 A9 2.05784 0.00000 0.00000 -0.00073 -0.00073 2.05711 A10 2.00270 0.00000 0.00000 -0.00005 -0.00005 2.00265 A11 2.11631 0.00001 0.00000 -0.00016 -0.00016 2.11615 A12 2.09451 -0.00001 0.00000 -0.00013 -0.00013 2.09438 A13 1.40277 0.00009 0.00000 -0.00110 -0.00110 1.40167 A14 2.08819 0.00000 0.00000 0.00001 0.00001 2.08820 A15 2.11520 0.00001 0.00000 -0.00014 -0.00014 2.11507 A16 2.06630 -0.00001 0.00000 0.00004 0.00004 2.06635 A17 2.06630 0.00000 0.00000 0.00005 0.00005 2.06635 A18 2.11520 -0.00001 0.00000 -0.00013 -0.00013 2.11507 A19 2.08807 0.00001 0.00000 0.00013 0.00013 2.08820 A20 2.11592 0.00001 0.00000 0.00023 0.00023 2.11615 A21 2.09448 -0.00002 0.00000 -0.00010 -0.00010 2.09438 A22 2.00259 0.00002 0.00000 0.00005 0.00005 2.00265 A23 1.10723 0.00009 0.00000 0.00009 0.00009 1.10732 A24 1.40127 0.00007 0.00000 0.00040 0.00040 1.40167 D1 -1.98177 -0.00001 0.00000 -0.00131 -0.00131 -1.98308 D2 1.58335 -0.00003 0.00000 -0.00013 -0.00013 1.58322 D3 2.69853 0.00000 0.00000 -0.00174 -0.00174 2.69679 D4 0.00191 -0.00001 0.00000 -0.00191 -0.00191 0.00000 D5 -1.32723 0.00001 0.00000 -0.00206 -0.00206 -1.32929 D6 0.00042 0.00000 0.00000 -0.00042 -0.00042 0.00000 D7 -2.69620 -0.00001 0.00000 -0.00060 -0.00060 -2.69679 D8 2.25785 0.00001 0.00000 -0.00074 -0.00074 2.25710 D9 0.84779 -0.00002 0.00000 0.00064 0.00064 0.84843 D10 -2.04179 0.00000 0.00000 0.00100 0.00100 -2.04078 D11 0.23980 0.00001 0.00000 0.00117 0.00117 0.24097 D12 1.39305 -0.00001 0.00000 -0.00009 -0.00009 1.39295 D13 -2.14115 -0.00001 0.00000 -0.00104 -0.00104 -2.14219 D14 -2.71699 -0.00001 0.00000 0.00048 0.00048 -2.71651 D15 0.60320 0.00000 0.00000 0.00099 0.00099 0.60419 D16 0.01173 -0.00001 0.00000 -0.00050 -0.00050 0.01123 D17 -2.95126 0.00000 0.00000 0.00001 0.00001 -2.95125 D18 2.96531 0.00000 0.00000 -0.00064 -0.00064 2.96467 D19 0.00092 -0.00002 0.00000 -0.00092 -0.00092 0.00000 D20 0.00014 0.00001 0.00000 -0.00014 -0.00014 0.00000 D21 -2.96425 -0.00001 0.00000 -0.00042 -0.00042 -2.96467 D22 -0.60422 0.00002 0.00000 0.00003 0.00003 -0.60419 D23 2.95174 0.00001 0.00000 -0.00049 -0.00049 2.95126 D24 2.71675 0.00000 0.00000 -0.00024 -0.00024 2.71651 D25 -0.01047 0.00000 0.00000 -0.00076 -0.00076 -0.01123 D26 1.74963 0.00003 0.00000 0.00000 0.00000 1.74963 D27 2.14257 0.00002 0.00000 -0.00038 -0.00038 2.14219 D28 -1.78597 0.00003 0.00000 0.00046 0.00046 -1.78552 D29 -1.39303 0.00002 0.00000 0.00008 0.00008 -1.39295 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 10:45:45 2016.