Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6168. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene_o ptPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt=calcfc pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=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; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=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; 1/14=-1,18=20,19=15,26=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; ---------------- altxylene_optPM6 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.0266 1.21308 4.46898 H 2.1235 1.58675 5.46692 C 0.79936 0.97472 3.94589 H -0.07572 1.16083 4.53284 C 0.65989 0.43691 2.50961 H -0.31175 0.25063 2.10205 C 1.76357 0.19875 1.76011 H 1.66034 -0.17491 0.7628 C 3.15828 0.434 2.25849 C 3.29357 0.9753 3.70458 C 4.5242 1.21122 4.22078 H 5.04383 0.43928 4.74898 H 4.97777 2.17274 4.09974 C 4.26196 0.19584 1.50898 H 4.9644 0.98056 1.32003 H 4.43151 -0.78026 1.10478 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) 1.3552 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4987 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.54 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3552 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4997 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.55 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.3552 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3552 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.2269 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 117.0356 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 122.7374 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.8865 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.2269 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 119.8865 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 119.8865 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 120.2269 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 119.8865 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 119.8865 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 123.0965 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 117.017 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 116.488 calculate D2E/DX2 analytically ! ! A14 A(7,9,14) 123.0965 calculate D2E/DX2 analytically ! ! A15 A(10,9,14) 120.4156 calculate D2E/DX2 analytically ! ! A16 A(1,10,9) 117.2243 calculate D2E/DX2 analytically ! ! A17 A(1,10,11) 123.0778 calculate D2E/DX2 analytically ! ! A18 A(9,10,11) 119.6979 calculate D2E/DX2 analytically ! ! A19 A(10,11,12) 120.2269 calculate D2E/DX2 analytically ! ! A20 A(10,11,13) 119.8865 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 119.8865 calculate D2E/DX2 analytically ! ! A22 A(9,14,15) 120.2269 calculate D2E/DX2 analytically ! ! A23 A(9,14,16) 119.8865 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 119.8865 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,9) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,11) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,9) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,11) -180.0 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 180.0 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 0.0 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) 180.0 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,8) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,5,7,9) 0.0 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,8) 0.0 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,9) 180.0 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,10) 0.0 calculate D2E/DX2 analytically ! ! D18 D(5,7,9,14) 180.0 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,10) -180.0 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,14) 0.0 calculate D2E/DX2 analytically ! ! D21 D(7,9,10,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(7,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D23 D(14,9,10,1) -180.0 calculate D2E/DX2 analytically ! ! D24 D(14,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D25 D(7,9,14,15) 122.79 calculate D2E/DX2 analytically ! ! D26 D(7,9,14,16) -57.21 calculate D2E/DX2 analytically ! ! D27 D(10,9,14,15) -57.21 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,16) 122.79 calculate D2E/DX2 analytically ! ! D29 D(1,10,11,12) 89.8793 calculate D2E/DX2 analytically ! ! D30 D(1,10,11,13) -90.1207 calculate D2E/DX2 analytically ! ! D31 D(9,10,11,12) -90.1207 calculate D2E/DX2 analytically ! ! D32 D(9,10,11,13) 89.8793 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.026602 1.213079 4.468984 2 1 0 2.123504 1.586751 5.466921 3 6 0 0.799358 0.974718 3.945895 4 1 0 -0.075717 1.160832 4.532841 5 6 0 0.659892 0.436908 2.509611 6 1 0 -0.311751 0.250632 2.102045 7 6 0 1.763566 0.198754 1.760109 8 1 0 1.660339 -0.174913 0.762804 9 6 0 3.158283 0.433997 2.258487 10 6 0 3.293574 0.975295 3.704582 11 6 0 4.524202 1.211222 4.220782 12 1 0 5.043830 0.439279 4.748977 13 1 0 4.977774 2.172742 4.099737 14 6 0 4.261957 0.195842 1.508985 15 1 0 4.964397 0.980556 1.320034 16 1 0 4.431506 -0.780258 1.104778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.107479 0.000000 4 H 2.103938 2.427032 1.070000 0.000000 5 C 2.511867 3.494278 1.540000 2.271265 0.000000 6 H 3.463611 4.363264 2.271265 2.606328 1.070000 7 C 2.904487 3.974487 2.511867 3.463611 1.355200 8 H 3.974473 5.044472 3.492135 4.360193 2.103938 9 C 2.602684 3.562816 2.950297 4.019917 2.510981 10 C 1.498689 2.201995 2.505863 3.474559 2.941785 11 C 2.509902 2.730794 3.742454 4.610767 4.296575 12 H 3.127431 3.218764 4.352836 5.174661 4.922771 13 H 3.125173 3.218608 4.349493 5.171973 4.917898 14 C 3.846189 4.708807 4.305202 5.374972 3.746229 15 H 4.312840 5.063084 4.923690 5.979747 4.498822 16 H 4.590733 5.473380 4.934002 5.986192 4.204773 6 7 8 9 10 6 H 0.000000 7 C 2.103938 0.000000 8 H 2.421527 1.070000 0.000000 9 C 3.478395 1.499651 2.202651 0.000000 10 C 4.011438 2.593245 3.555910 1.550000 0.000000 11 C 5.366397 3.834203 4.699009 2.514044 1.355200 12 H 5.976963 4.444245 5.264486 3.123757 2.107479 13 H 5.971964 4.438650 5.258515 3.118330 2.103938 14 C 4.612323 2.510981 2.731787 1.355200 2.523085 15 H 5.383499 3.324183 3.544349 2.107479 2.911657 16 H 4.955377 2.916474 2.857053 2.103938 3.337040 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 2.907510 3.341876 3.336544 0.000000 15 H 2.943011 3.472311 3.024605 1.070000 0.000000 16 H 3.699197 3.891323 4.241272 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 0.713637 -1.454034 0.008685 2 1 0 0.715579 -2.524002 0.016698 3 6 0 1.883336 -0.769713 -0.000085 4 1 0 2.812003 -1.301199 0.001008 5 6 0 1.880542 0.770241 -0.011617 6 1 0 2.807273 1.305051 -0.018510 7 6 0 0.708367 1.450367 -0.013066 8 1 0 0.712782 2.520328 -0.021099 9 6 0 -0.630424 0.774712 -0.003835 10 6 0 -0.622508 -0.775224 0.007757 11 6 0 -1.796252 -1.452583 0.016487 12 1 0 -2.258942 -1.716579 0.944455 13 1 0 -2.261892 -1.724330 -0.907760 14 6 0 -1.802598 1.454838 -0.005283 15 1 0 -2.522206 1.286301 -0.779015 16 1 0 -2.009192 2.162799 0.769965 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1289818 2.2472115 1.3281502 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.8126849847 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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(RPM6) = 0.214143692361 A.U. after 21 cycles NFock= 20 Conv=0.27D-08 -V/T= 1.0087 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 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=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.08D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.81D-03 Max=3.44D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.15D-04 Max=5.05D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.79D-04 Max=2.46D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.27D-05 Max=3.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.45D-06 Max=5.71D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.49D-06 Max=1.31D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=3.33D-07 Max=3.58D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 34 RMS=6.83D-08 Max=6.77D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 6 RMS=1.37D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.64D-09 Max=2.20D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.06310 -0.99355 -0.97754 -0.90563 -0.81694 Alpha occ. eigenvalues -- -0.74568 -0.72050 -0.61991 -0.58843 -0.57662 Alpha occ. eigenvalues -- -0.54653 -0.53294 -0.52408 -0.50554 -0.46345 Alpha occ. eigenvalues -- -0.45301 -0.43821 -0.37510 -0.33846 -0.28264 Alpha virt. eigenvalues -- -0.05110 0.01139 0.02389 0.07964 0.13462 Alpha virt. eigenvalues -- 0.14046 0.14829 0.16224 0.18594 0.19354 Alpha virt. eigenvalues -- 0.20165 0.21194 0.21788 0.22165 0.22565 Alpha virt. eigenvalues -- 0.22605 0.22839 0.23407 0.24107 0.25453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.202991 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.840230 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.102111 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856430 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150457 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853120 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.144907 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850394 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.999195 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.817916 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.544200 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.815468 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.815522 0.000000 0.000000 0.000000 14 C 0.000000 4.335927 0.000000 0.000000 15 H 0.000000 0.000000 0.832054 0.000000 16 H 0.000000 0.000000 0.000000 0.839078 Mulliken charges: 1 1 C -0.202991 2 H 0.159770 3 C -0.102111 4 H 0.143570 5 C -0.150457 6 H 0.146880 7 C -0.144907 8 H 0.149606 9 C 0.000805 10 C 0.182084 11 C -0.544200 12 H 0.184532 13 H 0.184478 14 C -0.335927 15 H 0.167946 16 H 0.160922 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043222 3 C 0.041459 5 C -0.003577 7 C 0.004699 9 C 0.000805 10 C 0.182084 11 C -0.175190 14 C -0.007059 APT charges: 1 1 C -0.202991 2 H 0.159770 3 C -0.102111 4 H 0.143570 5 C -0.150457 6 H 0.146880 7 C -0.144907 8 H 0.149606 9 C 0.000805 10 C 0.182084 11 C -0.544200 12 H 0.184532 13 H 0.184478 14 C -0.335927 15 H 0.167946 16 H 0.160922 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.043222 3 C 0.041459 5 C -0.003577 7 C 0.004699 9 C 0.000805 10 C 0.182084 11 C -0.175190 14 C -0.007059 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9482 Y= 0.6106 Z= -0.0401 Tot= 1.1285 N-N= 1.848126849847D+02 E-N=-3.196633133271D+02 KE=-2.459805679210D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.853 1.983 87.446 2.010 0.978 13.949 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 0.019740488 -0.036570820 -0.025974110 2 1 0.005348952 0.004233741 0.007436382 3 6 0.010798246 -0.020201648 -0.052881985 4 1 -0.009538825 0.001630734 -0.003333761 5 6 0.022349351 0.017706674 0.049193757 6 1 -0.008548116 0.003120329 0.003477530 7 6 0.022315932 -0.006765116 0.035338378 8 1 0.003371505 -0.001415700 -0.009649224 9 6 -0.032062428 0.035524606 0.021642709 10 6 -0.054500894 0.002866346 -0.036326029 11 6 0.007707801 0.003140662 0.012605475 12 1 -0.003457543 0.009539962 0.023229774 13 1 0.017753689 -0.007482048 -0.020199511 14 6 -0.015503155 -0.002449510 0.000662761 15 1 0.015700927 -0.004453179 0.011696667 16 1 -0.001475931 0.001574967 -0.016918813 ------------------------------------------------------------------- Cartesian Forces: Max 0.054500894 RMS 0.020818625 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065474481 RMS 0.013662255 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00253 0.00089 0.00737 0.00824 0.00964 Eigenvalues --- 0.01247 0.01736 0.02112 0.02128 0.02342 Eigenvalues --- 0.02676 0.02938 0.03946 0.07230 0.08002 Eigenvalues --- 0.08691 0.09658 0.09845 0.10365 0.10456 Eigenvalues --- 0.10594 0.10855 0.11872 0.13387 0.13950 Eigenvalues --- 0.14343 0.24533 0.26177 0.26917 0.27049 Eigenvalues --- 0.27334 0.27775 0.28322 0.28423 0.28585 Eigenvalues --- 0.29895 0.31858 0.32920 0.63436 0.66990 Eigenvalues --- 0.68059 0.69194 RFO step: Lambda=-6.74657172D-02 EMin=-2.53327552D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.996 Iteration 1 RMS(Cart)= 0.09310225 RMS(Int)= 0.06199705 Iteration 2 RMS(Cart)= 0.06033474 RMS(Int)= 0.01402734 Iteration 3 RMS(Cart)= 0.01669490 RMS(Int)= 0.00047933 Iteration 4 RMS(Cart)= 0.00047832 RMS(Int)= 0.00014401 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00014401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00890 0.00000 0.02894 0.02894 2.05095 R2 2.56096 -0.00875 0.00000 -0.00860 -0.00857 2.55238 R3 2.83211 -0.03832 0.00000 -0.06461 -0.06455 2.76756 R4 2.02201 0.00626 0.00000 0.02590 0.02590 2.04791 R5 2.91018 -0.06547 0.00000 -0.16638 -0.16642 2.74376 R6 2.02201 0.00589 0.00000 0.02741 0.02741 2.04942 R7 2.56096 -0.01180 0.00000 -0.01135 -0.01141 2.54955 R8 2.02201 0.00916 0.00000 0.02975 0.02975 2.05176 R9 2.83393 -0.03575 0.00000 -0.05215 -0.05217 2.78176 R10 2.92908 -0.03907 0.00000 -0.13469 -0.13466 2.79442 R11 2.56096 0.00242 0.00000 -0.00536 -0.00536 2.55560 R12 2.56096 0.02684 0.00000 0.01967 0.01967 2.58063 R13 2.02201 0.00291 0.00000 0.01615 0.01615 2.03815 R14 2.02201 0.00309 0.00000 0.01284 0.01284 2.03485 R15 2.02201 0.00498 0.00000 0.01078 0.01078 2.03279 R16 2.02201 0.00472 0.00000 0.01064 0.01064 2.03265 A1 2.09836 0.00343 0.00000 0.01879 0.01869 2.11705 A2 2.04266 -0.00588 0.00000 -0.00735 -0.00744 2.03521 A3 2.14217 0.00245 0.00000 -0.01144 -0.01151 2.13066 A4 2.09241 0.00764 0.00000 0.02471 0.02474 2.11716 A5 2.09836 -0.00007 0.00000 0.00343 0.00336 2.10172 A6 2.09241 -0.00757 0.00000 -0.02814 -0.02811 2.06430 A7 2.09241 -0.00712 0.00000 -0.02968 -0.02961 2.06280 A8 2.09836 -0.00091 0.00000 0.00619 0.00602 2.10438 A9 2.09241 0.00803 0.00000 0.02350 0.02357 2.11598 A10 2.09241 0.00404 0.00000 0.02182 0.02183 2.11425 A11 2.14844 0.00070 0.00000 -0.01099 -0.01119 2.13725 A12 2.04233 -0.00474 0.00000 -0.01083 -0.01081 2.03152 A13 2.03310 0.00109 0.00000 0.00150 0.00144 2.03453 A14 2.14844 -0.00578 0.00000 -0.04281 -0.04279 2.10565 A15 2.10165 0.00470 0.00000 0.04131 0.04134 2.14298 A16 2.04595 -0.00325 0.00000 0.01131 0.01128 2.05723 A17 2.14811 -0.00452 0.00000 -0.05100 -0.05107 2.09704 A18 2.08912 0.00777 0.00000 0.03968 0.03959 2.12871 A19 2.09836 0.00487 0.00000 0.01389 0.01388 2.11223 A20 2.09241 0.00408 0.00000 0.03776 0.03775 2.13016 A21 2.09241 -0.00895 0.00000 -0.05165 -0.05166 2.04075 A22 2.09836 0.00287 0.00000 0.02923 0.02923 2.12759 A23 2.09241 0.00501 0.00000 0.03224 0.03224 2.12466 A24 2.09241 -0.00788 0.00000 -0.06148 -0.06148 2.03094 D1 0.00000 0.00047 0.00000 0.00325 0.00318 0.00318 D2 3.14159 -0.00072 0.00000 -0.00211 -0.00241 3.13918 D3 3.14159 0.00308 0.00000 0.02841 0.02863 -3.11296 D4 0.00000 0.00190 0.00000 0.02305 0.02304 0.02304 D5 3.14159 0.00082 0.00000 0.01878 0.01883 -3.12276 D6 0.00000 0.00108 0.00000 0.04047 0.04003 0.04003 D7 0.00000 -0.00171 0.00000 -0.00563 -0.00549 -0.00549 D8 3.14159 -0.00146 0.00000 0.01607 0.01571 -3.12588 D9 3.14159 0.00087 0.00000 -0.00366 -0.00356 3.13803 D10 0.00000 -0.00023 0.00000 -0.01080 -0.01063 -0.01063 D11 0.00000 -0.00031 0.00000 -0.00902 -0.00898 -0.00898 D12 3.14159 -0.00141 0.00000 -0.01616 -0.01605 3.12554 D13 3.14159 0.00084 0.00000 0.00054 0.00080 -3.14079 D14 0.00000 -0.00160 0.00000 -0.02000 -0.01982 -0.01982 D15 0.00000 -0.00026 0.00000 -0.00659 -0.00649 -0.00649 D16 3.14159 -0.00270 0.00000 -0.02713 -0.02710 3.11449 D17 0.00000 0.00167 0.00000 0.03593 0.03580 0.03580 D18 3.14159 0.00023 0.00000 0.02966 0.02958 -3.11201 D19 -3.14159 -0.00070 0.00000 0.01594 0.01610 -3.12549 D20 0.00000 -0.00214 0.00000 0.00967 0.00989 0.00989 D21 0.00000 -0.00004 0.00000 -0.02283 -0.02274 -0.02274 D22 3.14159 -0.00029 0.00000 -0.04376 -0.04435 3.09725 D23 -3.14159 0.00135 0.00000 -0.01674 -0.01638 3.12521 D24 0.00000 0.00111 0.00000 -0.03767 -0.03799 -0.03799 D25 2.14309 0.01709 0.00000 0.25979 0.25984 2.40293 D26 -0.99850 0.01398 0.00000 0.25726 0.25731 -0.74119 D27 -0.99850 0.01560 0.00000 0.25328 0.25323 -0.74528 D28 2.14309 0.01249 0.00000 0.25075 0.25070 2.39379 D29 1.56869 -0.02130 0.00000 -0.46827 -0.46821 1.10048 D30 -1.57290 -0.02378 0.00000 -0.45878 -0.45872 -2.03162 D31 -1.57290 -0.02104 0.00000 -0.44606 -0.44612 -2.01902 D32 1.56869 -0.02352 0.00000 -0.43657 -0.43663 1.13206 Item Value Threshold Converged? Maximum Force 0.065474 0.000450 NO RMS Force 0.013662 0.000300 NO Maximum Displacement 0.653089 0.001800 NO RMS Displacement 0.154999 0.001200 NO Predicted change in Energy=-6.971636D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.047763 1.183322 4.431080 2 1 0 2.163039 1.572777 5.437529 3 6 0 0.826296 0.939759 3.908600 4 1 0 -0.077004 1.128309 4.476861 5 6 0 0.694116 0.421461 2.558780 6 1 0 -0.303736 0.235860 2.176688 7 6 0 1.787264 0.187478 1.803452 8 1 0 1.699050 -0.199288 0.792773 9 6 0 3.151943 0.461124 2.282699 10 6 0 3.277936 0.968081 3.666101 11 6 0 4.493475 1.209851 4.239602 12 1 0 4.827233 0.643386 5.094577 13 1 0 5.157415 1.973329 3.871128 14 6 0 4.220086 0.244672 1.482004 15 1 0 5.039282 0.939665 1.426802 16 1 0 4.297158 -0.634352 0.866893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085313 0.000000 3 C 1.350663 2.127256 0.000000 4 H 2.125972 2.477544 1.083707 0.000000 5 C 2.432755 3.430811 1.451936 2.184788 0.000000 6 H 3.392567 4.301792 2.184483 2.477634 1.084505 7 C 2.822054 3.907273 2.433318 3.392311 1.349163 8 H 3.907746 4.992921 3.430380 4.299928 2.124617 9 C 2.521175 3.488074 2.877722 3.960503 2.473602 10 C 1.464530 2.178672 2.463768 3.455232 2.863753 11 C 2.453340 2.645312 3.691980 4.577359 4.228694 12 H 2.908129 2.842413 4.183524 4.966715 4.854088 13 H 3.256931 3.402990 4.452895 5.336676 4.904242 14 C 3.781150 4.652041 4.229577 5.311776 3.690956 15 H 4.246674 4.975896 4.889640 5.959432 4.519997 16 H 4.589895 5.506051 4.876135 5.939035 4.118146 6 7 8 9 10 6 H 0.000000 7 C 2.124601 0.000000 8 H 2.473000 1.085744 0.000000 9 C 3.464636 1.472043 2.183328 0.000000 10 C 3.947515 2.510161 3.480179 1.478743 0.000000 11 C 5.312016 3.782017 4.655654 2.487925 1.365610 12 H 5.916671 4.503417 5.385271 3.278181 2.132203 13 H 5.976128 4.338487 5.114374 2.971833 2.141262 14 C 4.576858 2.454633 2.650992 1.352365 2.486211 15 H 5.441095 3.359059 3.585576 2.126878 2.849141 16 H 4.862207 2.802162 2.635325 2.125110 3.382627 11 12 13 14 15 11 C 0.000000 12 H 1.078544 0.000000 13 H 1.076796 1.837008 0.000000 14 C 2.934392 3.684872 3.094310 0.000000 15 H 2.877977 3.685827 2.656529 1.075707 0.000000 16 H 3.848998 4.448247 4.070070 1.075632 1.828053 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 0.682181 -1.415145 -0.008564 2 1 0 0.660421 -2.500111 -0.025267 3 6 0 1.849835 -0.736447 -0.024124 4 1 0 2.801480 -1.253875 -0.056717 5 6 0 1.856626 0.715338 -0.004286 6 1 0 2.814731 1.223361 -0.014320 7 6 0 0.698299 1.406743 0.017582 8 1 0 0.692658 2.492379 0.031789 9 6 0 -0.616789 0.745632 -0.002039 10 6 0 -0.613813 -0.733106 -0.000134 11 6 0 -1.770406 -1.458370 0.034156 12 1 0 -2.004539 -2.091848 0.875076 13 1 0 -2.483973 -1.434440 -0.771908 14 6 0 -1.755172 1.475596 -0.013429 15 1 0 -2.590252 1.216689 -0.640128 16 1 0 -1.875092 2.346397 0.606500 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2279468 2.3281565 1.3686246 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.5368572246 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.004330 -0.004332 0.002899 Ang= -0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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(RPM6) = 0.148532861308 A.U. after 16 cycles NFock= 15 Conv=0.10D-07 -V/T= 1.0060 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 0.003900350 -0.019256563 0.003039670 2 1 0.001075933 0.001333241 0.001929065 3 6 0.000716344 -0.001153837 -0.001714551 4 1 -0.002908989 0.001662620 -0.000114901 5 6 0.000805712 0.000138517 0.001862249 6 1 -0.002626184 0.000917275 -0.000167703 7 6 0.006309256 -0.012324337 0.006305003 8 1 0.000567133 0.000194190 -0.002549005 9 6 -0.008245097 0.017821188 -0.005307822 10 6 -0.000972197 0.011451948 -0.002707092 11 6 -0.004737440 0.001028788 0.001609010 12 1 -0.005934387 0.015340218 0.011692503 13 1 0.010540021 -0.015160013 -0.011202235 14 6 -0.004387272 -0.000449201 -0.000394451 15 1 0.009170170 -0.007468226 0.009192818 16 1 -0.003273352 0.005924190 -0.011472559 ------------------------------------------------------------------- Cartesian Forces: Max 0.019256563 RMS 0.007277948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018729186 RMS 0.005297386 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.56D-02 DEPred=-6.97D-02 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 1.08D+00 DXNew= 5.0454D-01 3.2464D+00 Trust test= 9.41D-01 RLast= 1.08D+00 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00398 0.00091 0.00736 0.00821 0.00965 Eigenvalues --- 0.01243 0.01738 0.02111 0.02127 0.02340 Eigenvalues --- 0.02675 0.02938 0.03928 0.07182 0.07972 Eigenvalues --- 0.08710 0.09727 0.10037 0.10373 0.10455 Eigenvalues --- 0.10602 0.10923 0.11878 0.13353 0.13946 Eigenvalues --- 0.14344 0.22712 0.26061 0.26514 0.27039 Eigenvalues --- 0.27336 0.27816 0.28295 0.28502 0.28570 Eigenvalues --- 0.29797 0.31988 0.32969 0.63428 0.66329 Eigenvalues --- 0.68112 0.69561 RFO step: Lambda=-4.27546730D-02 EMin=-3.98390202D-03 Quartic linear search produced a step of 0.84165. Iteration 1 RMS(Cart)= 0.09253794 RMS(Int)= 0.15583341 Iteration 2 RMS(Cart)= 0.08103598 RMS(Int)= 0.09800101 Iteration 3 RMS(Cart)= 0.06029648 RMS(Int)= 0.05027294 Iteration 4 RMS(Cart)= 0.05468279 RMS(Int)= 0.00815989 Iteration 5 RMS(Cart)= 0.00868155 RMS(Int)= 0.00032998 Iteration 6 RMS(Cart)= 0.00018003 RMS(Int)= 0.00027820 Iteration 7 RMS(Cart)= 0.00000007 RMS(Int)= 0.00027820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05095 0.00238 0.02436 -0.03211 -0.00776 2.04319 R2 2.55238 0.00229 -0.00722 -0.02699 -0.03405 2.51834 R3 2.76756 -0.00270 -0.05433 0.16347 0.10924 2.87680 R4 2.04791 0.00265 0.02180 -0.02520 -0.00340 2.04451 R5 2.74376 -0.00089 -0.14006 0.28438 0.14437 2.88813 R6 2.04942 0.00232 0.02307 -0.02409 -0.00102 2.04840 R7 2.54955 0.00201 -0.00960 -0.01643 -0.02614 2.52341 R8 2.05176 0.00226 0.02504 -0.03089 -0.00585 2.04591 R9 2.78176 -0.00415 -0.04391 0.12951 0.08546 2.86721 R10 2.79442 0.00177 -0.11333 0.17141 0.05801 2.85243 R11 2.55560 0.00309 -0.00451 -0.04833 -0.05284 2.50276 R12 2.58063 0.00098 0.01656 -0.10913 -0.09257 2.48805 R13 2.03815 -0.00062 0.01359 0.00460 0.01819 2.05635 R14 2.03485 -0.00042 0.01081 -0.00125 0.00956 2.04441 R15 2.03279 0.00169 0.00908 -0.01215 -0.00307 2.02972 R16 2.03265 0.00148 0.00896 -0.00839 0.00057 2.03322 A1 2.11705 0.00073 0.01573 0.00498 0.02048 2.13753 A2 2.03521 -0.00103 -0.00626 0.00955 0.00310 2.03832 A3 2.13066 0.00027 -0.00969 -0.01453 -0.02423 2.10643 A4 2.11716 0.00125 0.02082 -0.00491 0.01586 2.13302 A5 2.10172 -0.00010 0.00283 0.00624 0.00916 2.11088 A6 2.06430 -0.00115 -0.02366 -0.00129 -0.02501 2.03929 A7 2.06280 -0.00099 -0.02492 -0.00325 -0.02808 2.03472 A8 2.10438 -0.00040 0.00507 0.01271 0.01758 2.12196 A9 2.11598 0.00138 0.01984 -0.00942 0.01051 2.12649 A10 2.11425 0.00104 0.01837 -0.00282 0.01568 2.12993 A11 2.13725 -0.00043 -0.00942 -0.00418 -0.01403 2.12321 A12 2.03152 -0.00064 -0.00910 0.00713 -0.00184 2.02968 A13 2.03453 0.00167 0.00121 -0.00571 -0.00490 2.02964 A14 2.10565 -0.00202 -0.03601 0.02613 -0.00970 2.09595 A15 2.14298 0.00034 0.03479 -0.02036 0.01461 2.15760 A16 2.05723 -0.00105 0.00949 0.00505 0.01414 2.07138 A17 2.09704 -0.00124 -0.04298 0.01529 -0.02784 2.06920 A18 2.12871 0.00228 0.03332 -0.02073 0.01232 2.14103 A19 2.11223 0.00246 0.01168 -0.01726 -0.00593 2.10630 A20 2.13016 0.00143 0.03177 0.01185 0.04327 2.17343 A21 2.04075 -0.00388 -0.04348 0.00507 -0.03877 2.00198 A22 2.12759 0.00138 0.02460 0.00720 0.03164 2.15923 A23 2.12466 0.00227 0.02714 -0.01101 0.01597 2.14062 A24 2.03094 -0.00365 -0.05174 0.00388 -0.04802 1.98292 D1 0.00318 0.00031 0.00268 -0.00236 -0.00002 0.00316 D2 3.13918 -0.00031 -0.00203 0.00698 0.00444 -3.13956 D3 -3.11296 0.00177 0.02409 -0.00236 0.02179 -3.09117 D4 0.02304 0.00115 0.01939 0.00697 0.02625 0.04929 D5 -3.12276 0.00026 0.01585 0.00054 0.01632 -3.10644 D6 0.04003 0.00066 0.03369 0.02106 0.05391 0.09394 D7 -0.00549 -0.00111 -0.00462 0.00050 -0.00402 -0.00951 D8 -3.12588 -0.00071 0.01322 0.02102 0.03356 -3.09232 D9 3.13803 0.00039 -0.00300 -0.01211 -0.01517 3.12286 D10 -0.01063 -0.00010 -0.00895 -0.00537 -0.01427 -0.02490 D11 -0.00898 -0.00020 -0.00756 -0.00306 -0.01082 -0.01981 D12 3.12554 -0.00069 -0.01351 0.00368 -0.00992 3.11562 D13 -3.14079 0.00041 0.00067 -0.01325 -0.01262 3.12977 D14 -0.01982 -0.00098 -0.01668 -0.00514 -0.02192 -0.04174 D15 -0.00649 -0.00011 -0.00546 -0.00627 -0.01183 -0.01832 D16 3.11449 -0.00149 -0.02281 0.00183 -0.02113 3.09336 D17 0.03580 0.00099 0.03013 0.01186 0.04156 0.07736 D18 -3.11201 0.00000 0.02490 0.02099 0.04547 -3.06654 D19 -3.12549 -0.00031 0.01355 0.01950 0.03297 -3.09252 D20 0.00989 -0.00131 0.00832 0.02864 0.03688 0.04677 D21 -0.02274 0.00003 -0.01914 -0.00984 -0.02893 -0.05167 D22 3.09725 -0.00043 -0.03732 -0.03028 -0.06866 3.02858 D23 3.12521 0.00105 -0.01379 -0.01937 -0.03289 3.09232 D24 -0.03799 0.00060 -0.03197 -0.03981 -0.07263 -0.11061 D25 2.40293 0.01319 0.21869 0.21032 0.42907 2.83199 D26 -0.74119 0.01169 0.21657 0.24788 0.46449 -0.27670 D27 -0.74528 0.01213 0.21313 0.22011 0.43319 -0.31208 D28 2.39379 0.01064 0.21100 0.25767 0.46862 2.86241 D29 1.10048 -0.01762 -0.39407 -0.45926 -0.85309 0.24739 D30 -2.03162 -0.01873 -0.38608 -0.41524 -0.80110 -2.83273 D31 -2.01902 -0.01716 -0.37548 -0.43822 -0.81391 -2.83293 D32 1.13206 -0.01827 -0.36749 -0.39420 -0.76192 0.37013 Item Value Threshold Converged? Maximum Force 0.018729 0.000450 NO RMS Force 0.005297 0.000300 NO Maximum Displacement 1.191424 0.001800 NO RMS Displacement 0.261828 0.001200 NO Predicted change in Energy=-8.385057D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039387 1.178759 4.487916 2 1 0 2.161788 1.572830 5.487285 3 6 0 0.842180 0.923509 3.961141 4 1 0 -0.076526 1.099621 4.504733 5 6 0 0.709754 0.363996 2.545088 6 1 0 -0.296449 0.165816 2.194001 7 6 0 1.780213 0.138709 1.779271 8 1 0 1.695710 -0.267471 0.779268 9 6 0 3.182223 0.475232 2.251725 10 6 0 3.307092 0.979629 3.668907 11 6 0 4.470384 1.190421 4.248399 12 1 0 4.544505 1.273860 5.330833 13 1 0 5.400089 1.347836 3.718046 14 6 0 4.213438 0.318474 1.435597 15 1 0 5.171099 0.779816 1.589559 16 1 0 4.156430 -0.265602 0.533801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081209 0.000000 3 C 1.332647 2.119457 0.000000 4 H 2.117459 2.489856 1.081910 0.000000 5 C 2.491253 3.496600 1.528332 2.235976 0.000000 6 H 3.426986 4.343770 2.234583 2.501967 1.083966 7 C 2.913011 3.993955 2.501275 3.434964 1.335332 8 H 3.995468 5.076353 3.503036 4.346130 2.118721 9 C 2.607983 3.565790 2.932380 4.010654 2.492295 10 C 1.522335 2.229374 2.482809 3.487388 2.896228 11 C 2.442796 2.647771 3.649332 4.555034 4.210295 12 H 2.644839 2.406492 3.963081 4.697524 4.826339 13 H 3.451899 3.696948 4.584068 5.538393 4.933864 14 C 3.844898 4.711566 4.255564 5.332314 3.675438 15 H 4.285703 4.987694 4.938075 6.011495 4.581434 16 H 4.712013 5.647604 4.913745 5.962386 4.039955 6 7 8 9 10 6 H 0.000000 7 C 2.117844 0.000000 8 H 2.481513 1.082649 0.000000 9 C 3.492883 1.517265 2.220238 0.000000 10 C 3.977832 2.570842 3.535791 1.509441 0.000000 11 C 5.290848 3.799962 4.675375 2.481444 1.316622 12 H 5.873867 4.641495 5.586419 3.460423 2.092788 13 H 6.014186 4.280694 4.996804 2.798297 2.125707 14 C 4.575758 2.463942 2.667031 1.324403 2.499252 15 H 5.535018 3.456170 3.719100 2.118222 2.799666 16 H 4.771846 2.713129 2.472933 2.109307 3.478629 11 12 13 14 15 11 C 0.000000 12 H 1.088172 0.000000 13 H 1.081853 1.827178 0.000000 14 C 2.956040 4.024330 2.770794 0.000000 15 H 2.780113 3.825418 2.214845 1.074083 0.000000 16 H 4.002101 5.052926 3.780117 1.075932 1.799188 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 0.763462 -1.434536 -0.023929 2 1 0 0.780374 -2.514977 -0.060974 3 6 0 1.875570 -0.700503 -0.042894 4 1 0 2.859826 -1.146115 -0.099457 5 6 0 1.811093 0.825420 0.013683 6 1 0 2.758935 1.351324 0.012177 7 6 0 0.645147 1.474991 0.055399 8 1 0 0.590988 2.555078 0.106439 9 6 0 -0.679591 0.737746 -0.004875 10 6 0 -0.606047 -0.769894 -0.009686 11 6 0 -1.675659 -1.533906 0.065858 12 1 0 -1.590653 -2.582192 0.345123 13 1 0 -2.677473 -1.213104 -0.186853 14 6 0 -1.815974 1.416643 -0.047026 15 1 0 -2.751867 0.993603 -0.361343 16 1 0 -1.878146 2.460621 0.205706 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1052905 2.3496203 1.3411224 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 185.7706919423 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999756 -0.002675 -0.003314 -0.021694 Ang= -2.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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(RPM6) = 0.102005748986 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0041 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 0.026741716 -0.007839004 -0.022218725 2 1 0.002495763 0.000372101 0.001914534 3 6 -0.009330582 -0.016564004 -0.040294469 4 1 -0.002926411 -0.001103108 -0.001619328 5 6 -0.000439545 0.015484002 0.039140320 6 1 -0.001654474 0.000563865 0.002511817 7 6 0.028559679 0.003365199 0.013506352 8 1 0.001544974 -0.000560127 -0.002191154 9 6 -0.043311176 0.007171430 0.019682696 10 6 -0.049027383 -0.007242462 -0.013410212 11 6 0.025519638 0.010548540 0.016842523 12 1 0.004043663 0.005578323 -0.002346663 13 1 0.001300626 -0.007806244 0.002148897 14 6 0.010790004 -0.000244405 -0.011368726 15 1 0.005700571 -0.004494012 0.003299963 16 1 -0.000007062 0.002769904 -0.005597824 ------------------------------------------------------------------- Cartesian Forces: Max 0.049027383 RMS 0.016164089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045766119 RMS 0.009343451 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.65D-02 DEPred=-8.39D-02 R= 5.55D-01 TightC=F SS= 1.41D+00 RLast= 1.87D+00 DXNew= 8.4853D-01 5.6240D+00 Trust test= 5.55D-01 RLast= 1.87D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00095 0.00739 0.00837 0.00957 0.01261 Eigenvalues --- 0.01516 0.01820 0.02112 0.02128 0.02365 Eigenvalues --- 0.02672 0.03046 0.04025 0.07310 0.08085 Eigenvalues --- 0.08878 0.09737 0.10043 0.10370 0.10455 Eigenvalues --- 0.10599 0.10951 0.11881 0.13413 0.13946 Eigenvalues --- 0.14340 0.25692 0.26305 0.27040 0.27335 Eigenvalues --- 0.27778 0.27821 0.28365 0.28567 0.29567 Eigenvalues --- 0.31791 0.32863 0.33404 0.63424 0.67244 Eigenvalues --- 0.68242 0.70010 RFO step: Lambda=-2.31090908D-02 EMin= 9.46497305D-04 Quartic linear search produced a step of 0.10288. Iteration 1 RMS(Cart)= 0.07766896 RMS(Int)= 0.00760773 Iteration 2 RMS(Cart)= 0.00758477 RMS(Int)= 0.00032050 Iteration 3 RMS(Cart)= 0.00011980 RMS(Int)= 0.00029850 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00029850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04319 0.00219 -0.00080 0.01542 0.01462 2.05781 R2 2.51834 0.00817 -0.00350 0.03251 0.02912 2.54745 R3 2.87680 -0.02843 0.01124 -0.10976 -0.09848 2.77832 R4 2.04451 0.00149 -0.00035 0.01100 0.01065 2.05516 R5 2.88813 -0.04577 0.01485 -0.15822 -0.14330 2.74483 R6 2.04840 0.00062 -0.00010 0.00782 0.00772 2.05612 R7 2.52341 0.00357 -0.00269 0.02552 0.02280 2.54622 R8 2.04591 0.00211 -0.00060 0.01316 0.01256 2.05847 R9 2.86721 -0.02675 0.00879 -0.09387 -0.08516 2.78205 R10 2.85243 -0.01777 0.00597 -0.02804 -0.02215 2.83028 R11 2.50276 0.02149 -0.00544 0.03704 0.03161 2.53437 R12 2.48805 0.03593 -0.00952 0.05677 0.04725 2.53530 R13 2.05635 -0.00163 0.00187 -0.01764 -0.01577 2.04058 R14 2.04441 -0.00107 0.00098 0.00120 0.00219 2.04659 R15 2.02972 0.00363 -0.00032 0.00938 0.00907 2.03879 R16 2.03322 0.00319 0.00006 0.00622 0.00628 2.03950 A1 2.13753 -0.00013 0.00211 -0.01837 -0.01642 2.12111 A2 2.03832 -0.00470 0.00032 -0.00573 -0.00556 2.03276 A3 2.10643 0.00487 -0.00249 0.02522 0.02271 2.12914 A4 2.13302 0.00405 0.00163 -0.00404 -0.00247 2.13055 A5 2.11088 -0.00162 0.00094 -0.00355 -0.00249 2.10839 A6 2.03929 -0.00244 -0.00257 0.00759 0.00496 2.04425 A7 2.03472 -0.00148 -0.00289 0.01154 0.00867 2.04339 A8 2.12196 -0.00316 0.00181 -0.01286 -0.01109 2.11086 A9 2.12649 0.00464 0.00108 0.00132 0.00242 2.12892 A10 2.12993 0.00047 0.00161 -0.01082 -0.00912 2.12080 A11 2.12321 0.00260 -0.00144 0.00915 0.00750 2.13071 A12 2.02968 -0.00307 -0.00019 0.00191 0.00181 2.03149 A13 2.02964 0.00258 -0.00050 0.00937 0.00859 2.03823 A14 2.09595 -0.00065 -0.00100 0.00663 0.00577 2.10172 A15 2.15760 -0.00193 0.00150 -0.01600 -0.01436 2.14323 A16 2.07138 -0.00526 0.00146 -0.02626 -0.02519 2.04619 A17 2.06920 0.00421 -0.00286 0.04872 0.04564 2.11485 A18 2.14103 0.00109 0.00127 -0.02004 -0.01902 2.12201 A19 2.10630 0.00564 -0.00061 0.06270 0.06126 2.16756 A20 2.17343 -0.00095 0.00445 -0.04056 -0.03694 2.13649 A21 2.00198 -0.00457 -0.00399 -0.01813 -0.02295 1.97903 A22 2.15923 0.00039 0.00326 -0.00461 -0.00140 2.15783 A23 2.14062 0.00151 0.00164 0.00824 0.00984 2.15046 A24 1.98292 -0.00186 -0.00494 -0.00314 -0.00813 1.97479 D1 0.00316 0.00017 0.00000 -0.00393 -0.00428 -0.00112 D2 -3.13956 0.00022 0.00046 -0.00283 -0.00288 3.14074 D3 -3.09117 -0.00054 0.00224 -0.03287 -0.03087 -3.12204 D4 0.04929 -0.00048 0.00270 -0.03176 -0.02947 0.01982 D5 -3.10644 0.00006 0.00168 0.01556 0.01700 -3.08944 D6 0.09394 -0.00065 0.00555 -0.02864 -0.02376 0.07018 D7 -0.00951 0.00083 -0.00041 0.04251 0.04198 0.03247 D8 -3.09232 0.00012 0.00345 -0.00169 0.00122 -3.09110 D9 3.12286 0.00004 -0.00156 -0.00005 -0.00171 3.12115 D10 -0.02490 0.00005 -0.00147 0.00102 -0.00066 -0.02556 D11 -0.01981 0.00009 -0.00111 0.00099 -0.00038 -0.02019 D12 3.11562 0.00011 -0.00102 0.00206 0.00067 3.11628 D13 3.12977 0.00030 -0.00130 0.00975 0.00843 3.13819 D14 -0.04174 0.00032 -0.00226 0.01971 0.01739 -0.02435 D15 -0.01832 0.00029 -0.00122 0.01091 0.00954 -0.00877 D16 3.09336 0.00031 -0.00217 0.02087 0.01851 3.11187 D17 0.07736 0.00029 0.00428 -0.00678 -0.00259 0.07476 D18 -3.06654 -0.00006 0.00468 -0.00362 0.00089 -3.06565 D19 -3.09252 0.00036 0.00339 0.00242 0.00575 -3.08677 D20 0.04677 0.00001 0.00379 0.00557 0.00924 0.05601 D21 -0.05167 -0.00058 -0.00298 -0.02228 -0.02496 -0.07662 D22 3.02858 0.00026 -0.00706 0.02626 0.01828 3.04686 D23 3.09232 -0.00021 -0.00338 -0.02559 -0.02856 3.06376 D24 -0.11061 0.00062 -0.00747 0.02295 0.01467 -0.09594 D25 2.83199 0.00613 0.04414 0.10739 0.15159 2.98359 D26 -0.27670 0.00453 0.04779 0.08791 0.13576 -0.14094 D27 -0.31208 0.00576 0.04457 0.11083 0.15533 -0.15675 D28 2.86241 0.00416 0.04821 0.09135 0.13950 3.00191 D29 0.24739 -0.00411 -0.08776 -0.03121 -0.11872 0.12867 D30 -2.83273 -0.00653 -0.08242 -0.11435 -0.19650 -3.02923 D31 -2.83293 -0.00464 -0.08373 -0.07718 -0.16118 -2.99411 D32 0.37013 -0.00705 -0.07838 -0.16032 -0.23896 0.13118 Item Value Threshold Converged? Maximum Force 0.045766 0.000450 NO RMS Force 0.009343 0.000300 NO Maximum Displacement 0.361818 0.001800 NO RMS Displacement 0.079561 0.001200 NO Predicted change in Energy=-1.417497D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.036675 1.175240 4.445142 2 1 0 2.141721 1.579455 5.450816 3 6 0 0.826599 0.898427 3.919459 4 1 0 -0.094945 1.064129 4.472683 5 6 0 0.704798 0.360539 2.575735 6 1 0 -0.299491 0.141020 2.219268 7 6 0 1.794685 0.152534 1.811296 8 1 0 1.714353 -0.253306 0.803625 9 6 0 3.151431 0.483025 2.277539 10 6 0 3.279990 0.973252 3.686907 11 6 0 4.478599 1.199647 4.245509 12 1 0 4.627979 1.425829 5.290764 13 1 0 5.400578 1.156370 3.678944 14 6 0 4.203830 0.343764 1.457973 15 1 0 5.194959 0.699762 1.692308 16 1 0 4.139553 -0.124252 0.487601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088947 0.000000 3 C 1.348055 2.130353 0.000000 4 H 2.134691 2.494991 1.087546 0.000000 5 C 2.435635 3.437528 1.452499 2.175555 0.000000 6 H 3.388479 4.297850 2.175406 2.443736 1.088050 7 C 2.835776 3.924620 2.436780 3.388906 1.347400 8 H 3.924956 5.013785 3.438461 4.297811 2.129878 9 C 2.533840 3.505903 2.876335 3.961729 2.467780 10 C 1.470222 2.185066 2.465524 3.466395 2.870843 11 C 2.450193 2.656693 3.678879 4.581188 4.211155 12 H 2.737285 2.496136 4.075429 4.806880 4.888515 13 H 3.450109 3.733453 4.587555 5.553314 4.888841 14 C 3.783000 4.660689 4.215715 5.299704 3.673268 15 H 4.216507 4.921636 4.907366 5.987181 4.588798 16 H 4.666144 5.614931 4.878440 5.934989 4.048811 6 7 8 9 10 6 H 0.000000 7 C 2.133576 0.000000 8 H 2.493011 1.089294 0.000000 9 C 3.468318 1.472198 2.186276 0.000000 10 C 3.957178 2.529353 3.502710 1.497720 0.000000 11 C 5.296838 3.771636 4.647440 2.479481 1.341624 12 H 5.946829 4.664282 5.607418 3.485484 2.143422 13 H 5.970960 4.183092 4.882919 2.734225 2.128494 14 C 4.571715 2.442414 2.642378 1.341128 2.493568 15 H 5.547870 3.446082 3.716547 2.136698 2.778548 16 H 4.772227 2.706877 2.449106 2.132850 3.489831 11 12 13 14 15 11 C 0.000000 12 H 1.079829 0.000000 13 H 1.083011 1.807618 0.000000 14 C 2.928889 4.005128 2.650518 0.000000 15 H 2.698498 3.714502 2.048778 1.078881 0.000000 16 H 3.998692 5.070669 3.662628 1.079256 1.801166 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 0.704356 -1.415286 -0.036560 2 1 0 0.701036 -2.503235 -0.083069 3 6 0 1.855099 -0.713119 -0.038055 4 1 0 2.827427 -1.198075 -0.084471 5 6 0 1.841032 0.738010 0.023420 6 1 0 2.804958 1.242463 0.038468 7 6 0 0.678748 1.418931 0.053886 8 1 0 0.657373 2.506901 0.103152 9 6 0 -0.626601 0.740589 -0.003409 10 6 0 -0.609710 -0.757027 0.001881 11 6 0 -1.743241 -1.472289 0.060728 12 1 0 -1.778879 -2.542729 0.198276 13 1 0 -2.722416 -1.015390 -0.012572 14 6 0 -1.760825 1.454120 -0.058496 15 1 0 -2.731322 1.020384 -0.242870 16 1 0 -1.791324 2.526113 0.062717 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2260443 2.3519611 1.3623843 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7066235503 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 -0.000312 0.000306 0.016272 Ang= -1.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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(RPM6) = 0.888644706205E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0036 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 -0.001148289 -0.000761389 -0.000140498 2 1 0.000203599 -0.000119374 0.000551223 3 6 0.001619500 0.001248160 0.003803622 4 1 -0.000440910 0.000205468 0.000893590 5 6 0.000005599 -0.001341757 -0.003806907 6 1 -0.000467628 -0.000489741 -0.000585128 7 6 -0.000121148 -0.001711868 0.000858050 8 1 -0.000057098 -0.000100644 -0.000356233 9 6 -0.002792526 0.003713058 0.006648446 10 6 -0.000833061 -0.001289797 -0.007208203 11 6 0.002394488 -0.000200313 0.000623231 12 1 -0.000827895 0.002783893 -0.001347704 13 1 0.000458992 -0.001927155 0.002249140 14 6 0.000808041 0.000687017 -0.002155986 15 1 0.001409291 -0.002821086 0.001311242 16 1 -0.000210953 0.002125528 -0.001337884 ------------------------------------------------------------------- Cartesian Forces: Max 0.007208203 RMS 0.002102407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004469944 RMS 0.001389625 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.31D-02 DEPred=-1.42D-02 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 5.31D-01 DXNew= 1.4270D+00 1.5933D+00 Trust test= 9.27D-01 RLast= 5.31D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00095 0.00741 0.00884 0.00983 0.01255 Eigenvalues --- 0.01536 0.01785 0.02114 0.02128 0.02383 Eigenvalues --- 0.02674 0.03048 0.04027 0.07315 0.08096 Eigenvalues --- 0.09156 0.09813 0.10064 0.10375 0.10456 Eigenvalues --- 0.10604 0.10925 0.11871 0.13405 0.13951 Eigenvalues --- 0.14320 0.25832 0.26297 0.27034 0.27326 Eigenvalues --- 0.27512 0.27836 0.28376 0.28567 0.29694 Eigenvalues --- 0.31773 0.32980 0.34578 0.63434 0.66644 Eigenvalues --- 0.68191 0.69471 RFO step: Lambda=-3.22553156D-03 EMin= 9.47130285D-04 Quartic linear search produced a step of 0.10636. Iteration 1 RMS(Cart)= 0.06600253 RMS(Int)= 0.00490809 Iteration 2 RMS(Cart)= 0.00513963 RMS(Int)= 0.00047634 Iteration 3 RMS(Cart)= 0.00003721 RMS(Int)= 0.00047505 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00047505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05781 0.00048 0.00156 0.00045 0.00201 2.05982 R2 2.54745 -0.00096 0.00310 -0.00646 -0.00336 2.54409 R3 2.77832 0.00084 -0.01047 0.02325 0.01280 2.79112 R4 2.05516 0.00086 0.00113 0.00150 0.00264 2.05780 R5 2.74483 0.00404 -0.01524 0.02696 0.01168 2.75651 R6 2.05612 0.00072 0.00082 0.00033 0.00115 2.05726 R7 2.54622 -0.00049 0.00243 -0.00458 -0.00218 2.54403 R8 2.05847 0.00037 0.00134 0.00020 0.00154 2.06001 R9 2.78205 0.00064 -0.00906 0.01240 0.00335 2.78540 R10 2.83028 -0.00447 -0.00236 -0.05116 -0.05350 2.77678 R11 2.53437 0.00291 0.00336 0.00429 0.00765 2.54202 R12 2.53530 0.00256 0.00503 0.00514 0.01016 2.54546 R13 2.04058 -0.00084 -0.00168 0.00744 0.00577 2.04635 R14 2.04659 -0.00071 0.00023 -0.01606 -0.01583 2.03076 R15 2.03879 0.00065 0.00096 0.00352 0.00448 2.04327 R16 2.03950 0.00029 0.00067 0.00058 0.00125 2.04075 A1 2.12111 -0.00016 -0.00175 0.00338 0.00155 2.12266 A2 2.03276 -0.00044 -0.00059 -0.00212 -0.00279 2.02997 A3 2.12914 0.00060 0.00242 -0.00100 0.00141 2.13055 A4 2.13055 -0.00016 -0.00026 0.00221 0.00194 2.13249 A5 2.10839 -0.00077 -0.00026 -0.00320 -0.00346 2.10492 A6 2.04425 0.00093 0.00053 0.00099 0.00151 2.04576 A7 2.04339 0.00107 0.00092 0.00238 0.00330 2.04669 A8 2.11086 -0.00115 -0.00118 -0.00619 -0.00741 2.10345 A9 2.12892 0.00007 0.00026 0.00385 0.00411 2.13303 A10 2.12080 -0.00010 -0.00097 0.00266 0.00163 2.12244 A11 2.13071 0.00015 0.00080 -0.00308 -0.00231 2.12840 A12 2.03149 -0.00005 0.00019 0.00071 0.00085 2.03234 A13 2.03823 0.00110 0.00091 0.01405 0.01498 2.05321 A14 2.10172 -0.00087 0.00061 -0.01189 -0.01129 2.09043 A15 2.14323 -0.00023 -0.00153 -0.00217 -0.00372 2.13952 A16 2.04619 0.00006 -0.00268 0.00109 -0.00183 2.04436 A17 2.11485 -0.00299 0.00485 -0.05000 -0.04540 2.06945 A18 2.12201 0.00293 -0.00202 0.04814 0.04570 2.16771 A19 2.16756 -0.00172 0.00652 -0.06004 -0.05537 2.11219 A20 2.13649 0.00256 -0.00393 0.07244 0.06666 2.20316 A21 1.97903 -0.00083 -0.00244 -0.01083 -0.01513 1.96391 A22 2.15783 0.00017 -0.00015 -0.00098 -0.00114 2.15668 A23 2.15046 0.00025 0.00105 0.00407 0.00510 2.15556 A24 1.97479 -0.00041 -0.00086 -0.00298 -0.00386 1.97092 D1 -0.00112 0.00013 -0.00046 0.00651 0.00582 0.00470 D2 3.14074 0.00012 -0.00031 0.01117 0.01045 -3.13200 D3 -3.12204 -0.00027 -0.00328 -0.00893 -0.01231 -3.13435 D4 0.01982 -0.00029 -0.00313 -0.00427 -0.00768 0.01213 D5 -3.08944 -0.00006 0.00181 -0.02546 -0.02332 -3.11276 D6 0.07018 -0.00028 -0.00253 0.02162 0.01807 0.08825 D7 0.03247 0.00032 0.00446 -0.01070 -0.00605 0.02641 D8 -3.09110 0.00011 0.00013 0.03639 0.03534 -3.05576 D9 3.12115 0.00001 -0.00018 -0.00395 -0.00414 3.11701 D10 -0.02556 0.00007 -0.00007 0.00652 0.00645 -0.01910 D11 -0.02019 0.00000 -0.00004 0.00049 0.00027 -0.01992 D12 3.11628 0.00006 0.00007 0.01096 0.01086 3.12715 D13 3.13819 0.00004 0.00090 -0.00903 -0.00832 3.12987 D14 -0.02435 0.00018 0.00185 0.00821 0.01003 -0.01432 D15 -0.00877 0.00011 0.00102 0.00196 0.00281 -0.00597 D16 3.11187 0.00025 0.00197 0.01920 0.02115 3.13302 D17 0.07476 -0.00006 -0.00028 -0.02189 -0.02244 0.05232 D18 -3.06565 -0.00012 0.00010 -0.01589 -0.01618 -3.08182 D19 -3.08677 0.00007 0.00061 -0.00546 -0.00498 -3.09175 D20 0.05601 0.00001 0.00098 0.00054 0.00128 0.05729 D21 -0.07662 -0.00016 -0.00265 0.02266 0.02014 -0.05649 D22 3.04686 -0.00001 0.00194 -0.02571 -0.02486 3.02200 D23 3.06376 -0.00010 -0.00304 0.01650 0.01368 3.07743 D24 -0.09594 0.00005 0.00156 -0.03188 -0.03132 -0.12726 D25 2.98359 0.00287 0.01612 0.12998 0.14620 3.12979 D26 -0.14094 0.00215 0.01444 0.12198 0.13651 -0.00443 D27 -0.15675 0.00280 0.01652 0.13634 0.15277 -0.00398 D28 3.00191 0.00208 0.01484 0.12834 0.14308 -3.13820 D29 0.12867 -0.00249 -0.01263 -0.18378 -0.19632 -0.06765 D30 -3.02923 -0.00197 -0.02090 -0.05653 -0.07748 -3.10671 D31 -2.99411 -0.00268 -0.01714 -0.13409 -0.15119 3.13789 D32 0.13118 -0.00216 -0.02542 -0.00684 -0.03235 0.09883 Item Value Threshold Converged? Maximum Force 0.004470 0.000450 NO RMS Force 0.001390 0.000300 NO Maximum Displacement 0.248328 0.001800 NO RMS Displacement 0.065986 0.001200 NO Predicted change in Energy=-2.075417D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.056920 1.174584 4.429442 2 1 0 2.180277 1.565719 5.439352 3 6 0 0.840971 0.890708 3.926115 4 1 0 -0.073189 1.041167 4.498365 5 6 0 0.702389 0.356833 2.575736 6 1 0 -0.304164 0.124593 2.232098 7 6 0 1.787536 0.160278 1.803598 8 1 0 1.705496 -0.247760 0.796071 9 6 0 3.146815 0.486732 2.270914 10 6 0 3.294655 0.977996 3.647855 11 6 0 4.479238 1.189137 4.253325 12 1 0 4.528247 1.556116 5.270947 13 1 0 5.448788 1.112442 3.796236 14 6 0 4.193072 0.337621 1.438677 15 1 0 5.213094 0.568352 1.713317 16 1 0 4.101170 -0.019082 0.423524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090009 0.000000 3 C 1.346275 2.130555 0.000000 4 H 2.135396 2.497742 1.088942 0.000000 5 C 2.437150 3.441781 1.458682 2.183195 0.000000 6 H 3.391980 4.305319 2.183566 2.455489 1.088656 7 C 2.827798 3.917679 2.436102 3.391170 1.346244 8 H 3.917646 5.007413 3.441031 4.304886 2.130484 9 C 2.514012 3.483878 2.867021 3.954411 2.466781 10 C 1.476995 2.190141 2.470955 3.474152 2.873173 11 C 2.428756 2.614134 3.665122 4.561418 4.215640 12 H 2.638400 2.354022 3.980873 4.694174 4.831111 13 H 3.451026 3.686252 4.614977 5.566892 4.958716 14 C 3.769394 4.643810 4.210682 5.296948 3.671259 15 H 4.207884 4.906736 4.910790 5.993733 4.597278 16 H 4.653083 5.599996 4.870807 5.929058 4.040426 6 7 8 9 10 6 H 0.000000 7 C 2.135438 0.000000 8 H 2.497910 1.090109 0.000000 9 C 3.470146 1.473973 2.189073 0.000000 10 C 3.960324 2.518204 3.487202 1.469409 0.000000 11 C 5.300901 3.782191 4.659498 2.489714 1.347001 12 H 5.885242 4.634908 5.589849 3.471619 2.119057 13 H 6.043081 4.275744 4.986318 2.831465 2.163418 14 C 4.571656 2.439513 2.635081 1.345179 2.469352 15 H 5.559334 3.450959 3.716265 2.141748 2.755114 16 H 4.764300 2.699940 2.435229 2.139974 3.470006 11 12 13 14 15 11 C 0.000000 12 H 1.082881 0.000000 13 H 1.074634 1.794161 0.000000 14 C 2.954524 4.035265 2.781232 0.000000 15 H 2.715798 3.755187 2.165672 1.081253 0.000000 16 H 4.033621 5.114798 3.804156 1.079916 1.801393 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 0.671097 -1.415423 -0.041718 2 1 0 0.639583 -2.504464 -0.075103 3 6 0 1.837415 -0.743108 -0.029437 4 1 0 2.800125 -1.251297 -0.056446 5 6 0 1.853845 0.714371 0.027478 6 1 0 2.827013 1.201347 0.058629 7 6 0 0.701909 1.410832 0.046487 8 1 0 0.693380 2.499605 0.099745 9 6 0 -0.612499 0.745922 -0.006630 10 6 0 -0.633412 -0.723320 -0.014064 11 6 0 -1.754448 -1.465031 0.072857 12 1 0 -1.710228 -2.546921 0.059066 13 1 0 -2.763075 -1.094210 0.071707 14 6 0 -1.734322 1.486667 -0.054759 15 1 0 -2.728191 1.063899 -0.105739 16 1 0 -1.736122 2.566580 -0.053143 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2128664 2.3656746 1.3640437 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7622773084 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000198 -0.000207 0.006515 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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(RPM6) = 0.881258483339E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0036 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 -0.000244855 0.001354853 -0.000873250 2 1 -0.000312352 -0.000036537 -0.000082951 3 6 -0.000654663 -0.000170993 -0.000140723 4 1 0.000288510 -0.000081561 0.000130528 5 6 -0.000564151 -0.000023843 0.000593994 6 1 0.000146898 -0.000025392 -0.000144541 7 6 -0.000189332 -0.000166636 -0.000345989 8 1 0.000050452 0.000287548 0.000081065 9 6 0.001822182 -0.002380570 -0.011389513 10 6 0.002765954 -0.001962413 0.013771355 11 6 -0.004781363 0.008425805 -0.000459120 12 1 0.002096011 -0.001885507 0.000578128 13 1 -0.000239716 -0.003453374 -0.001902745 14 6 0.000548147 0.000498405 -0.000045811 15 1 -0.000681761 -0.000270088 -0.000183885 16 1 -0.000049960 -0.000109699 0.000413460 ------------------------------------------------------------------- Cartesian Forces: Max 0.013771355 RMS 0.003107315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010319731 RMS 0.001759411 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.39D-04 DEPred=-2.08D-03 R= 3.56D-01 Trust test= 3.56D-01 RLast= 4.18D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00095 0.00754 0.00781 0.00954 0.01304 Eigenvalues --- 0.01574 0.02043 0.02115 0.02158 0.02665 Eigenvalues --- 0.02826 0.03105 0.04022 0.07314 0.08119 Eigenvalues --- 0.09275 0.09968 0.10372 0.10456 0.10599 Eigenvalues --- 0.10777 0.11783 0.12786 0.13434 0.13951 Eigenvalues --- 0.16058 0.25922 0.26304 0.27054 0.27332 Eigenvalues --- 0.27656 0.27850 0.28374 0.28568 0.30314 Eigenvalues --- 0.31784 0.33034 0.34448 0.63430 0.66724 Eigenvalues --- 0.68196 0.69316 RFO step: Lambda=-2.01806367D-03 EMin= 9.47493068D-04 Quartic linear search produced a step of -0.36717. Iteration 1 RMS(Cart)= 0.05512223 RMS(Int)= 0.00638708 Iteration 2 RMS(Cart)= 0.00703673 RMS(Int)= 0.00100872 Iteration 3 RMS(Cart)= 0.00010852 RMS(Int)= 0.00100342 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00100342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05982 -0.00013 -0.00074 0.00175 0.00101 2.06083 R2 2.54409 0.00061 0.00123 -0.00435 -0.00317 2.54092 R3 2.79112 0.00001 -0.00470 0.00201 -0.00261 2.78851 R4 2.05780 -0.00018 -0.00097 0.00073 -0.00023 2.05757 R5 2.75651 0.00063 -0.00429 0.02421 0.01980 2.77631 R6 2.05726 -0.00008 -0.00042 0.00043 0.00001 2.05727 R7 2.54403 0.00101 0.00080 -0.00319 -0.00244 2.54159 R8 2.06001 -0.00019 -0.00057 0.00047 -0.00009 2.05991 R9 2.78540 0.00025 -0.00123 0.00964 0.00847 2.79387 R10 2.77678 0.01032 0.01964 0.02060 0.04032 2.81710 R11 2.54202 -0.00027 -0.00281 -0.00525 -0.00806 2.53396 R12 2.54546 -0.00289 -0.00373 -0.00832 -0.01205 2.53342 R13 2.04635 0.00000 -0.00212 -0.01247 -0.01459 2.03176 R14 2.03076 0.00084 0.00581 0.01265 0.01846 2.04922 R15 2.04327 -0.00075 -0.00165 0.00015 -0.00150 2.04177 R16 2.04075 -0.00035 -0.00046 -0.00019 -0.00065 2.04010 A1 2.12266 -0.00025 -0.00057 -0.00135 -0.00198 2.12068 A2 2.02997 0.00036 0.00102 -0.00213 -0.00120 2.02878 A3 2.13055 -0.00011 -0.00052 0.00355 0.00289 2.13344 A4 2.13249 -0.00066 -0.00071 -0.00178 -0.00235 2.13014 A5 2.10492 0.00084 0.00127 -0.00114 -0.00015 2.10477 A6 2.04576 -0.00018 -0.00056 0.00293 0.00252 2.04828 A7 2.04669 -0.00031 -0.00121 0.00231 0.00126 2.04795 A8 2.10345 0.00102 0.00272 -0.00134 0.00107 2.10452 A9 2.13303 -0.00070 -0.00151 -0.00096 -0.00231 2.13072 A10 2.12244 -0.00006 -0.00060 -0.00113 -0.00165 2.12079 A11 2.12840 0.00024 0.00085 0.00283 0.00357 2.13197 A12 2.03234 -0.00018 -0.00031 -0.00169 -0.00192 2.03042 A13 2.05321 -0.00163 -0.00550 -0.00479 -0.01038 2.04283 A14 2.09043 0.00074 0.00414 -0.00293 0.00123 2.09166 A15 2.13952 0.00089 0.00137 0.00779 0.00917 2.14869 A16 2.04436 -0.00037 0.00067 -0.00119 -0.00208 2.04228 A17 2.06945 0.00414 0.01667 0.02881 0.04376 2.11321 A18 2.16771 -0.00372 -0.01678 -0.02266 -0.04094 2.12677 A19 2.11219 0.00474 0.02033 0.06463 0.08103 2.19322 A20 2.20316 -0.00487 -0.02448 -0.05107 -0.07949 2.12367 A21 1.96391 0.00043 0.00555 -0.00218 -0.00058 1.96333 A22 2.15668 0.00012 0.00042 0.00323 0.00365 2.16033 A23 2.15556 -0.00017 -0.00187 0.00245 0.00058 2.15614 A24 1.97092 0.00005 0.00142 -0.00564 -0.00422 1.96670 D1 0.00470 -0.00005 -0.00214 -0.00259 -0.00516 -0.00046 D2 -3.13200 -0.00007 -0.00384 -0.00535 -0.01001 3.14117 D3 -3.13435 -0.00031 0.00452 -0.03897 -0.03457 3.11426 D4 0.01213 -0.00033 0.00282 -0.04173 -0.03943 -0.02729 D5 -3.11276 0.00035 0.00856 0.04211 0.05115 -3.06162 D6 0.08825 -0.00044 -0.00664 -0.04524 -0.05367 0.03459 D7 0.02641 0.00059 0.00222 0.07666 0.07911 0.10552 D8 -3.05576 -0.00019 -0.01298 -0.01069 -0.02571 -3.08146 D9 3.11701 0.00005 0.00152 -0.00708 -0.00545 3.11157 D10 -0.01910 -0.00013 -0.00237 -0.00984 -0.01213 -0.03124 D11 -0.01992 0.00003 -0.00010 -0.00969 -0.01007 -0.02999 D12 3.12715 -0.00015 -0.00399 -0.01246 -0.01675 3.11039 D13 3.12987 0.00026 0.00305 0.01668 0.01953 -3.13378 D14 -0.01432 0.00016 -0.00368 0.02294 0.01935 0.00503 D15 -0.00597 0.00008 -0.00103 0.01377 0.01251 0.00655 D16 3.13302 -0.00003 -0.00777 0.02003 0.01233 -3.13783 D17 0.05232 0.00006 0.00824 0.01407 0.02191 0.07423 D18 -3.08182 0.00007 0.00594 0.00463 0.00997 -3.07186 D19 -3.09175 -0.00004 0.00183 0.02003 0.02173 -3.07001 D20 0.05729 -0.00003 -0.00047 0.01059 0.00980 0.06709 D21 -0.05649 -0.00045 -0.00739 -0.06096 -0.06806 -0.12454 D22 3.02200 0.00069 0.00913 0.03378 0.04082 3.06282 D23 3.07743 -0.00046 -0.00502 -0.05129 -0.05574 3.02170 D24 -0.12726 0.00068 0.01150 0.04345 0.05314 -0.07412 D25 3.12979 0.00008 -0.05368 0.12491 0.07140 -3.08200 D26 -0.00443 -0.00021 -0.05012 0.11785 0.06789 0.06345 D27 -0.00398 0.00010 -0.05609 0.11505 0.05879 0.05482 D28 -3.13820 -0.00018 -0.05254 0.10798 0.05528 -3.08291 D29 -0.06765 0.00220 0.07208 0.00209 0.07406 0.00640 D30 -3.10671 -0.00182 0.02845 -0.14608 -0.11749 3.05898 D31 3.13789 0.00120 0.05551 -0.09287 -0.03750 3.10039 D32 0.09883 -0.00281 0.01188 -0.24105 -0.22905 -0.13022 Item Value Threshold Converged? Maximum Force 0.010320 0.000450 NO RMS Force 0.001759 0.000300 NO Maximum Displacement 0.266182 0.001800 NO RMS Displacement 0.056602 0.001200 NO Predicted change in Energy=-1.562066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.030638 1.198976 4.435986 2 1 0 2.137618 1.615628 5.438104 3 6 0 0.824165 0.892919 3.927359 4 1 0 -0.095589 1.045822 4.489674 5 6 0 0.703214 0.332938 2.574502 6 1 0 -0.296284 0.077793 2.226524 7 6 0 1.794176 0.150753 1.809317 8 1 0 1.721256 -0.256766 0.800931 9 6 0 3.152745 0.492337 2.282010 10 6 0 3.282095 0.962127 3.690870 11 6 0 4.476240 1.212358 4.246459 12 1 0 4.638736 1.586096 5.241389 13 1 0 5.402901 0.971585 3.737288 14 6 0 4.198931 0.367230 1.452618 15 1 0 5.223038 0.547532 1.746026 16 1 0 4.107435 0.078108 0.416514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090543 0.000000 3 C 1.344599 2.128336 0.000000 4 H 2.132412 2.492271 1.088818 0.000000 5 C 2.444831 3.450076 1.469160 2.194122 0.000000 6 H 3.399021 4.313127 2.193782 2.469657 1.088662 7 C 2.837971 3.928347 2.444962 3.399511 1.344953 8 H 3.927917 5.018226 3.449798 4.313292 2.128313 9 C 2.529442 3.500457 2.879223 3.966334 2.472077 10 C 1.475615 2.188543 2.470250 3.471864 2.879719 11 C 2.452972 2.655522 3.679880 4.581322 4.219543 12 H 2.756939 2.509016 4.093667 4.823982 4.916403 13 H 3.451383 3.737598 4.583354 5.550225 4.883339 14 C 3.780711 4.657424 4.217788 5.303498 3.671489 15 H 4.225126 4.928700 4.922153 6.005305 4.600134 16 H 4.661072 5.608968 4.875430 5.932328 4.038635 6 7 8 9 10 6 H 0.000000 7 C 2.132935 0.000000 8 H 2.492933 1.090060 0.000000 9 C 3.474296 1.478455 2.191783 0.000000 10 C 3.966252 2.532286 3.503379 1.490745 0.000000 11 C 5.305127 3.776259 4.649723 2.475708 1.340626 12 H 5.976522 4.683038 5.623655 3.487463 2.152654 13 H 5.963388 4.172977 4.866780 2.722263 2.121335 14 C 4.570521 2.440684 2.636843 1.340912 2.490835 15 H 5.560077 3.452323 3.715182 2.139261 2.778771 16 H 4.761185 2.701175 2.440034 2.136140 3.490571 11 12 13 14 15 11 C 0.000000 12 H 1.075160 0.000000 13 H 1.084402 1.795520 0.000000 14 C 2.932011 4.004228 2.652264 0.000000 15 H 2.692929 3.692910 2.043844 1.080459 0.000000 16 H 4.011362 5.082886 3.674789 1.079572 1.797924 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 0.697783 -1.418039 -0.061519 2 1 0 0.684381 -2.506967 -0.119310 3 6 0 1.852670 -0.729920 -0.035525 4 1 0 2.821477 -1.225625 -0.070359 5 6 0 1.847347 0.737182 0.042021 6 1 0 2.812381 1.238872 0.088945 7 6 0 0.687269 1.417636 0.052151 8 1 0 0.665741 2.506341 0.102030 9 6 0 -0.624247 0.737726 -0.006806 10 6 0 -0.616861 -0.752768 0.019521 11 6 0 -1.751700 -1.465331 0.060418 12 1 0 -1.819042 -2.538272 0.045174 13 1 0 -2.717389 -0.990969 0.195889 14 6 0 -1.749671 1.463553 -0.074944 15 1 0 -2.741791 1.035732 -0.067142 16 1 0 -1.761298 2.540647 -0.147123 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2170783 2.3490695 1.3601487 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.5911939353 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000374 0.000116 -0.003678 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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(RPM6) = 0.881309479973E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0036 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 0.003552682 -0.001204340 0.000714459 2 1 0.000239699 0.000151637 -0.000331903 3 6 -0.001938432 -0.002858182 -0.007159858 4 1 0.000103483 -0.000018554 -0.000786394 5 6 -0.000222515 0.002782668 0.007081787 6 1 0.000211757 0.000270093 0.000582855 7 6 0.002813018 0.002041078 0.000536345 8 1 0.000261271 -0.000026278 0.000159456 9 6 -0.005676081 -0.003240588 0.002223001 10 6 -0.004693994 0.004580589 -0.003389100 11 6 0.004693099 -0.007419063 0.000453845 12 1 -0.002140711 0.001191063 0.000916096 13 1 0.000626177 0.003565717 0.000353503 14 6 0.002443240 0.000011548 -0.001413022 15 1 -0.000173113 0.001377273 -0.000229341 16 1 -0.000099579 -0.001204661 0.000288271 ------------------------------------------------------------------- Cartesian Forces: Max 0.007419063 RMS 0.002740338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007890801 RMS 0.001589305 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 5.10D-06 DEPred=-1.56D-03 R=-3.26D-03 Trust test=-3.26D-03 RLast= 3.73D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.49943. Iteration 1 RMS(Cart)= 0.02804931 RMS(Int)= 0.00120203 Iteration 2 RMS(Cart)= 0.00143067 RMS(Int)= 0.00029033 Iteration 3 RMS(Cart)= 0.00000322 RMS(Int)= 0.00029031 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06083 -0.00022 -0.00050 0.00000 -0.00050 2.06032 R2 2.54092 0.00127 0.00158 0.00000 0.00159 2.54252 R3 2.78851 -0.00253 0.00130 0.00000 0.00128 2.78979 R4 2.05757 -0.00050 0.00012 0.00000 0.00012 2.05769 R5 2.77631 -0.00789 -0.00989 0.00000 -0.00986 2.76645 R6 2.05727 -0.00044 -0.00001 0.00000 -0.00001 2.05727 R7 2.54159 0.00079 0.00122 0.00000 0.00124 2.54283 R8 2.05991 -0.00016 0.00005 0.00000 0.00005 2.05996 R9 2.79387 -0.00302 -0.00423 0.00000 -0.00425 2.78963 R10 2.81710 -0.00144 -0.02014 0.00000 -0.02016 2.79694 R11 2.53396 0.00251 0.00403 0.00000 0.00403 2.53798 R12 2.53342 0.00305 0.00602 0.00000 0.00602 2.53943 R13 2.03176 0.00094 0.00729 0.00000 0.00729 2.03904 R14 2.04922 -0.00042 -0.00922 0.00000 -0.00922 2.04000 R15 2.04177 0.00000 0.00075 0.00000 0.00075 2.04252 R16 2.04010 0.00005 0.00032 0.00000 0.00032 2.04042 A1 2.12068 0.00030 0.00099 0.00000 0.00101 2.12169 A2 2.02878 -0.00027 0.00060 0.00000 0.00062 2.02940 A3 2.13344 -0.00002 -0.00144 0.00000 -0.00140 2.13204 A4 2.13014 0.00047 0.00117 0.00000 0.00114 2.13128 A5 2.10477 0.00021 0.00008 0.00000 0.00015 2.10492 A6 2.04828 -0.00068 -0.00126 0.00000 -0.00129 2.04699 A7 2.04795 -0.00067 -0.00063 0.00000 -0.00067 2.04728 A8 2.10452 0.00030 -0.00053 0.00000 -0.00045 2.10407 A9 2.13072 0.00038 0.00115 0.00000 0.00112 2.13183 A10 2.12079 0.00012 0.00082 0.00000 0.00081 2.12160 A11 2.13197 0.00025 -0.00178 0.00000 -0.00175 2.13022 A12 2.03042 -0.00038 0.00096 0.00000 0.00094 2.03136 A13 2.04283 -0.00036 0.00518 0.00000 0.00520 2.04803 A14 2.09166 0.00064 -0.00061 0.00000 -0.00061 2.09104 A15 2.14869 -0.00028 -0.00458 0.00000 -0.00458 2.14411 A16 2.04228 -0.00032 0.00104 0.00000 0.00144 2.04373 A17 2.11321 -0.00298 -0.02186 0.00000 -0.02143 2.09178 A18 2.12677 0.00333 0.02045 0.00000 0.02088 2.14765 A19 2.19322 -0.00429 -0.04047 0.00000 -0.03933 2.15389 A20 2.12367 0.00417 0.03970 0.00000 0.04084 2.16451 A21 1.96333 0.00034 0.00029 0.00000 0.00143 1.96476 A22 2.16033 -0.00006 -0.00182 0.00000 -0.00182 2.15851 A23 2.15614 -0.00018 -0.00029 0.00000 -0.00029 2.15585 A24 1.96670 0.00024 0.00211 0.00000 0.00211 1.96881 D1 -0.00046 -0.00002 0.00258 0.00000 0.00270 0.00224 D2 3.14117 -0.00002 0.00500 0.00000 0.00524 -3.13677 D3 3.11426 0.00043 0.01727 0.00000 0.01731 3.13157 D4 -0.02729 0.00042 0.01969 0.00000 0.01984 -0.00745 D5 -3.06162 -0.00030 -0.02555 0.00000 -0.02570 -3.08731 D6 0.03459 0.00072 0.02680 0.00000 0.02734 0.06193 D7 0.10552 -0.00073 -0.03951 0.00000 -0.03958 0.06594 D8 -3.08146 0.00029 0.01284 0.00000 0.01346 -3.06801 D9 3.11157 -0.00005 0.00272 0.00000 0.00269 3.11426 D10 -0.03124 0.00000 0.00606 0.00000 0.00604 -0.02520 D11 -0.02999 -0.00006 0.00503 0.00000 0.00511 -0.02488 D12 3.11039 0.00000 0.00837 0.00000 0.00846 3.11885 D13 -3.13378 -0.00013 -0.00976 0.00000 -0.00969 3.13972 D14 0.00503 -0.00011 -0.00967 0.00000 -0.00969 -0.00466 D15 0.00655 -0.00007 -0.00625 0.00000 -0.00618 0.00037 D16 -3.13783 -0.00005 -0.00616 0.00000 -0.00618 3.13918 D17 0.07423 -0.00020 -0.01094 0.00000 -0.01082 0.06341 D18 -3.07186 0.00015 -0.00498 0.00000 -0.00480 -3.07665 D19 -3.07001 -0.00018 -0.01085 0.00000 -0.01081 -3.08083 D20 0.06709 0.00017 -0.00489 0.00000 -0.00479 0.06230 D21 -0.12454 0.00063 0.03399 0.00000 0.03391 -0.09064 D22 3.06282 -0.00022 -0.02039 0.00000 -0.01978 3.04304 D23 3.02170 0.00027 0.02784 0.00000 0.02768 3.04938 D24 -0.07412 -0.00057 -0.02654 0.00000 -0.02601 -0.10013 D25 -3.08200 -0.00137 -0.03566 0.00000 -0.03571 -3.11771 D26 0.06345 -0.00122 -0.03390 0.00000 -0.03395 0.02950 D27 0.05482 -0.00100 -0.02936 0.00000 -0.02931 0.02550 D28 -3.08291 -0.00086 -0.02761 0.00000 -0.02756 -3.11047 D29 0.00640 -0.00119 -0.03699 0.00000 -0.03700 -0.03059 D30 3.05898 0.00220 0.05868 0.00000 0.05867 3.11765 D31 3.10039 -0.00023 0.01873 0.00000 0.01874 3.11912 D32 -0.13022 0.00316 0.11439 0.00000 0.11441 -0.01581 Item Value Threshold Converged? Maximum Force 0.007891 0.000450 NO RMS Force 0.001589 0.000300 NO Maximum Displacement 0.137380 0.001800 NO RMS Displacement 0.028413 0.001200 NO Predicted change in Energy=-7.194350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043199 1.186802 4.432965 2 1 0 2.158176 1.590562 5.439176 3 6 0 0.832067 0.891949 3.926568 4 1 0 -0.085020 1.043696 4.493652 5 6 0 0.702491 0.344977 2.574841 6 1 0 -0.300549 0.101390 2.228784 7 6 0 1.790708 0.155412 1.806397 8 1 0 1.713348 -0.252337 0.798409 9 6 0 3.149623 0.489235 2.276614 10 6 0 3.288061 0.969845 3.669625 11 6 0 4.477666 1.200600 4.250500 12 1 0 4.584883 1.570004 5.258627 13 1 0 5.428166 1.044284 3.763173 14 6 0 4.195991 0.352148 1.445900 15 1 0 5.218201 0.557680 1.730666 16 1 0 4.104304 0.029190 0.419675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090276 0.000000 3 C 1.345442 2.129461 0.000000 4 H 2.133888 2.494996 1.088880 0.000000 5 C 2.441063 3.445999 1.463944 2.188656 0.000000 6 H 3.395539 4.309243 2.188669 2.462523 1.088659 7 C 2.833086 3.923234 2.440616 3.395400 1.345607 8 H 3.922999 5.013069 3.445494 4.309136 2.129396 9 C 2.522027 3.492518 2.873254 3.960505 2.469454 10 C 1.476293 2.189347 2.470626 3.473061 2.876488 11 C 2.441335 2.635348 3.672954 4.571854 4.218041 12 H 2.699763 2.433501 4.039525 4.761321 4.876101 13 H 3.453539 3.714867 4.601524 5.561368 4.922719 14 C 3.775409 4.651087 4.214390 5.300385 3.671390 15 H 4.216498 4.917687 4.916492 5.999538 4.598860 16 H 4.657758 5.605415 4.873416 5.931015 4.039405 6 7 8 9 10 6 H 0.000000 7 C 2.134171 0.000000 8 H 2.495371 1.090084 0.000000 9 C 3.472232 1.476208 2.190412 0.000000 10 C 3.963377 2.525269 3.495330 1.480078 0.000000 11 C 5.303484 3.779656 4.655042 2.483136 1.343810 12 H 5.933314 4.661156 5.608938 3.481442 2.137023 13 H 6.005128 4.224945 4.926553 2.776633 2.143441 14 C 4.571068 2.440092 2.635937 1.343043 2.480088 15 H 5.559939 3.451849 3.716077 2.140505 2.766746 16 H 4.762438 2.700306 2.437082 2.138055 3.480411 11 12 13 14 15 11 C 0.000000 12 H 1.079016 0.000000 13 H 1.079524 1.795520 0.000000 14 C 2.943636 4.021355 2.714232 0.000000 15 H 2.703942 3.724568 2.100464 1.080856 0.000000 16 H 4.023285 5.101032 3.736576 1.079744 1.799658 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 0.684527 -1.417043 -0.051653 2 1 0 0.662055 -2.506140 -0.097101 3 6 0 1.845157 -0.736757 -0.032594 4 1 0 2.810920 -1.238757 -0.063556 5 6 0 1.850841 0.725628 0.034711 6 1 0 2.820033 1.219921 0.073698 7 6 0 0.694864 1.414220 0.049434 8 1 0 0.679966 2.502981 0.101009 9 6 0 -0.618214 0.741996 -0.006531 10 6 0 -0.625215 -0.738035 0.002802 11 6 0 -1.753465 -1.465223 0.066634 12 1 0 -1.766479 -2.544082 0.053589 13 1 0 -2.743497 -1.039611 0.130372 14 6 0 -1.741786 1.475456 -0.064744 15 1 0 -2.734996 1.049639 -0.086224 16 1 0 -1.748252 2.554600 -0.100139 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2147296 2.3570205 1.3618320 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6683332858 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000169 0.000070 -0.001755 Ang= 0.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000201 -0.000046 0.001921 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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(RPM6) = 0.874155316423E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0035 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 0.001772661 0.000001847 -0.000087892 2 1 -0.000026173 0.000063624 -0.000222526 3 6 -0.001301116 -0.001510606 -0.003707544 4 1 0.000195707 -0.000040802 -0.000331334 5 6 -0.000344559 0.001379189 0.003896440 6 1 0.000182152 0.000121817 0.000221731 7 6 0.001316801 0.000929720 0.000115834 8 1 0.000152911 0.000129937 0.000119552 9 6 -0.001816739 -0.002592034 -0.004372406 10 6 -0.000824863 0.001214588 0.005168353 11 6 0.000118478 0.000618365 -0.000238660 12 1 -0.000211565 -0.000398405 0.000557627 13 1 -0.000187181 -0.000065934 -0.000581758 14 6 0.001490503 0.000261101 -0.000659563 15 1 -0.000451823 0.000550125 -0.000248911 16 1 -0.000065195 -0.000662531 0.000371057 ------------------------------------------------------------------- Cartesian Forces: Max 0.005168353 RMS 0.001473842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004135328 RMS 0.000783182 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 6 5 7 ITU= 0 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00095 0.00753 0.00934 0.01289 0.01502 Eigenvalues --- 0.01651 0.02047 0.02122 0.02158 0.02670 Eigenvalues --- 0.03016 0.03525 0.04070 0.07361 0.08130 Eigenvalues --- 0.09305 0.10086 0.10373 0.10456 0.10609 Eigenvalues --- 0.10860 0.11751 0.13407 0.13442 0.13969 Eigenvalues --- 0.16455 0.25954 0.26341 0.27066 0.27334 Eigenvalues --- 0.27683 0.27849 0.28374 0.28568 0.30219 Eigenvalues --- 0.31817 0.33009 0.36790 0.63427 0.66849 Eigenvalues --- 0.68193 0.69101 RFO step: Lambda=-2.93930496D-04 EMin= 9.53725907D-04 Quartic linear search produced a step of -0.00001. Iteration 1 RMS(Cart)= 0.01219801 RMS(Int)= 0.00013105 Iteration 2 RMS(Cart)= 0.00013841 RMS(Int)= 0.00002130 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06032 -0.00018 0.00000 -0.00034 -0.00034 2.05998 R2 2.54252 0.00090 0.00000 0.00297 0.00297 2.54549 R3 2.78979 -0.00139 0.00000 -0.00698 -0.00698 2.78281 R4 2.05769 -0.00034 0.00000 -0.00007 -0.00007 2.05762 R5 2.76645 -0.00370 0.00000 -0.01366 -0.01365 2.75281 R6 2.05727 -0.00027 0.00000 0.00031 0.00031 2.05758 R7 2.54283 0.00088 0.00000 0.00290 0.00291 2.54574 R8 2.05996 -0.00017 0.00000 0.00007 0.00007 2.06003 R9 2.78963 -0.00140 0.00000 -0.00809 -0.00809 2.78154 R10 2.79694 0.00414 0.00000 0.02272 0.02272 2.81966 R11 2.53798 0.00108 0.00000 0.00045 0.00045 2.53843 R12 2.53943 -0.00034 0.00000 -0.00235 -0.00235 2.53708 R13 2.03904 0.00036 0.00000 0.00176 0.00176 2.04081 R14 2.04000 0.00011 0.00000 0.00037 0.00037 2.04038 R15 2.04252 -0.00039 0.00000 -0.00135 -0.00135 2.04117 R16 2.04042 -0.00015 0.00000 -0.00071 -0.00071 2.03971 A1 2.12169 0.00005 0.00000 -0.00149 -0.00149 2.12020 A2 2.02940 0.00005 0.00000 0.00137 0.00137 2.03077 A3 2.13204 -0.00010 0.00000 0.00019 0.00016 2.13220 A4 2.13128 -0.00008 0.00000 -0.00306 -0.00306 2.12822 A5 2.10492 0.00050 0.00000 0.00197 0.00196 2.10688 A6 2.04699 -0.00042 0.00000 0.00110 0.00110 2.04809 A7 2.04728 -0.00049 0.00000 0.00087 0.00087 2.04815 A8 2.10407 0.00064 0.00000 0.00262 0.00261 2.10668 A9 2.13183 -0.00015 0.00000 -0.00348 -0.00348 2.12835 A10 2.12160 0.00004 0.00000 -0.00148 -0.00147 2.12012 A11 2.13022 0.00023 0.00000 0.00239 0.00238 2.13260 A12 2.03136 -0.00027 0.00000 -0.00092 -0.00091 2.03045 A13 2.04803 -0.00102 0.00000 -0.00500 -0.00504 2.04299 A14 2.09104 0.00072 0.00000 0.01192 0.01191 2.10295 A15 2.14411 0.00030 0.00000 -0.00693 -0.00694 2.13717 A16 2.04373 -0.00025 0.00000 -0.00097 -0.00099 2.04274 A17 2.09178 0.00052 0.00000 0.00567 0.00568 2.09746 A18 2.14765 -0.00027 0.00000 -0.00471 -0.00470 2.14295 A19 2.15389 0.00005 0.00000 -0.00394 -0.00394 2.14996 A20 2.16451 -0.00063 0.00000 -0.00205 -0.00205 2.16247 A21 1.96476 0.00058 0.00000 0.00599 0.00599 1.97076 A22 2.15851 0.00004 0.00000 -0.00118 -0.00119 2.15732 A23 2.15585 -0.00018 0.00000 -0.00080 -0.00081 2.15504 A24 1.96881 0.00014 0.00000 0.00201 0.00201 1.97082 D1 0.00224 -0.00006 0.00000 -0.00329 -0.00327 -0.00102 D2 -3.13677 -0.00010 0.00000 -0.00725 -0.00724 3.13918 D3 3.13157 0.00006 0.00000 0.00396 0.00398 3.13554 D4 -0.00745 0.00002 0.00000 0.00000 0.00001 -0.00744 D5 -3.08731 0.00006 0.00000 -0.00310 -0.00309 -3.09041 D6 0.06193 0.00004 0.00000 -0.00120 -0.00118 0.06075 D7 0.06594 -0.00006 0.00000 -0.00997 -0.00997 0.05597 D8 -3.06801 -0.00008 0.00000 -0.00807 -0.00805 -3.07606 D9 3.11426 0.00000 0.00000 0.00715 0.00719 3.12145 D10 -0.02520 -0.00006 0.00000 0.00274 0.00277 -0.02243 D11 -0.02488 -0.00003 0.00000 0.00338 0.00341 -0.02147 D12 3.11885 -0.00009 0.00000 -0.00103 -0.00102 3.11783 D13 3.13972 0.00005 0.00000 0.00632 0.00636 -3.13711 D14 -0.00466 0.00002 0.00000 0.00448 0.00452 -0.00014 D15 0.00037 -0.00001 0.00000 0.00169 0.00172 0.00208 D16 3.13918 -0.00004 0.00000 -0.00015 -0.00012 3.13906 D17 0.06341 -0.00009 0.00000 -0.01449 -0.01448 0.04893 D18 -3.07665 0.00007 0.00000 -0.00295 -0.00290 -3.07955 D19 -3.08083 -0.00012 0.00000 -0.01624 -0.01623 -3.09706 D20 0.06230 0.00004 0.00000 -0.00470 -0.00465 0.05765 D21 -0.09064 0.00010 0.00000 0.01659 0.01657 -0.07407 D22 3.04304 0.00012 0.00000 0.01467 0.01465 3.05769 D23 3.04938 -0.00007 0.00000 0.00469 0.00476 3.05414 D24 -0.10013 -0.00004 0.00000 0.00277 0.00284 -0.09729 D25 -3.11771 -0.00063 0.00000 -0.03406 -0.03407 3.13141 D26 0.02950 -0.00071 0.00000 -0.04051 -0.04053 -0.01103 D27 0.02550 -0.00046 0.00000 -0.02186 -0.02185 0.00365 D28 -3.11047 -0.00054 0.00000 -0.02832 -0.02831 -3.13878 D29 -0.03059 0.00049 0.00000 0.01011 0.01010 -0.02049 D30 3.11765 0.00013 0.00000 0.00781 0.00781 3.12546 D31 3.11912 0.00047 0.00000 0.01211 0.01211 3.13123 D32 -0.01581 0.00011 0.00000 0.00981 0.00982 -0.00600 Item Value Threshold Converged? Maximum Force 0.004135 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.061690 0.001800 NO RMS Displacement 0.012202 0.001200 NO Predicted change in Energy=-1.480054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044102 1.179990 4.435739 2 1 0 2.155811 1.584118 5.441974 3 6 0 0.832257 0.886166 3.926279 4 1 0 -0.083830 1.037905 4.494910 5 6 0 0.702019 0.349533 2.578279 6 1 0 -0.301756 0.113451 2.228659 7 6 0 1.788920 0.160640 1.805127 8 1 0 1.705602 -0.236223 0.793238 9 6 0 3.147918 0.480834 2.271140 10 6 0 3.286725 0.969795 3.673998 11 6 0 4.477691 1.205428 4.247197 12 1 0 4.585425 1.568133 5.258696 13 1 0 5.424876 1.058034 3.750292 14 6 0 4.200355 0.346089 1.447353 15 1 0 5.216502 0.575001 1.733274 16 1 0 4.118699 -0.003455 0.429419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090095 0.000000 3 C 1.347016 2.129851 0.000000 4 H 2.133491 2.492242 1.088844 0.000000 5 C 2.437417 3.440706 1.456723 2.182863 0.000000 6 H 3.392898 4.304404 2.182885 2.457235 1.088822 7 C 2.832722 3.922697 2.437392 3.392893 1.347145 8 H 3.922761 5.012692 3.440703 4.304399 2.129944 9 C 2.528383 3.500814 2.875077 3.962282 2.468602 10 C 1.472598 2.186801 2.468817 3.469752 2.875070 11 C 2.441015 2.638565 3.673433 4.571313 4.215868 12 H 2.699303 2.436570 4.040630 4.760930 4.873445 13 H 3.451716 3.718244 4.599202 5.558840 4.917414 14 C 3.778263 4.655091 4.216734 5.302872 3.676596 15 H 4.211110 4.913308 4.911995 5.994533 4.598415 16 H 4.664236 5.612399 4.880590 5.939183 4.051654 6 7 8 9 10 6 H 0.000000 7 C 2.133667 0.000000 8 H 2.492427 1.090120 0.000000 9 C 3.469442 1.471926 2.186010 0.000000 10 C 3.962263 2.528009 3.500458 1.492099 0.000000 11 C 5.301889 3.779520 4.657539 2.489605 1.342565 12 H 5.931422 4.661396 5.611542 3.489145 2.134455 13 H 6.000159 4.220089 4.924659 2.775893 2.141330 14 C 4.575321 2.444874 2.644002 1.343281 2.486298 15 H 5.559640 3.453284 3.723999 2.139440 2.765196 16 H 4.774029 2.710603 2.451444 2.137495 3.488078 11 12 13 14 15 11 C 0.000000 12 H 1.079950 0.000000 13 H 1.079721 1.800045 0.000000 14 C 2.941854 4.020946 2.703672 0.000000 15 H 2.695011 3.716607 2.084490 1.080142 0.000000 16 H 4.020659 5.099964 3.723043 1.079369 1.799950 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 0.688888 -1.415418 -0.045581 2 1 0 0.673262 -2.504421 -0.091788 3 6 0 1.847575 -0.728684 -0.028442 4 1 0 2.814179 -1.229014 -0.058895 5 6 0 1.849028 0.726845 0.030494 6 1 0 2.816576 1.225280 0.061264 7 6 0 0.691520 1.415915 0.043063 8 1 0 0.678010 2.505227 0.082810 9 6 0 -0.619278 0.747792 -0.001505 10 6 0 -0.620993 -0.744300 0.002950 11 6 0 -1.749249 -1.469764 0.059696 12 1 0 -1.758525 -2.549658 0.053937 13 1 0 -2.738863 -1.041096 0.111728 14 6 0 -1.750626 1.469691 -0.059091 15 1 0 -2.737293 1.032327 -0.102775 16 1 0 -1.768537 2.548891 -0.065786 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2156128 2.3550754 1.3609474 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6574922277 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000004 -0.000025 -0.001562 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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(RPM6) = 0.873178878409E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.0035 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 -0.000478536 0.000219666 0.000086023 2 1 -0.000010204 -0.000061240 0.000023308 3 6 0.000179925 0.000479059 0.001024361 4 1 -0.000010651 -0.000033604 -0.000008908 5 6 0.000124686 -0.000362273 -0.001122188 6 1 -0.000001007 0.000012087 0.000006245 7 6 -0.000474505 -0.000375391 -0.000252611 8 1 0.000000395 -0.000051346 0.000010306 9 6 0.001039762 0.001722465 0.002957118 10 6 -0.000821531 -0.001601788 -0.002994303 11 6 0.000595277 0.000724298 0.000510935 12 1 0.000214441 -0.000313804 0.000052739 13 1 -0.000087056 -0.000041238 -0.000159698 14 6 -0.000118914 -0.000353655 -0.000027116 15 1 -0.000032470 0.000031709 -0.000089650 16 1 -0.000119612 0.000005054 -0.000016561 ------------------------------------------------------------------- Cartesian Forces: Max 0.002994303 RMS 0.000789596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002529240 RMS 0.000387553 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 5 7 8 DE= -9.76D-05 DEPred=-1.48D-04 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 8.44D-02 DXNew= 1.2000D+00 2.5323D-01 Trust test= 6.60D-01 RLast= 8.44D-02 DXMaxT set to 7.14D-01 ITU= 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00096 0.00760 0.00937 0.01305 0.01528 Eigenvalues --- 0.01660 0.02049 0.02126 0.02169 0.02670 Eigenvalues --- 0.03031 0.03498 0.04064 0.07293 0.08126 Eigenvalues --- 0.09523 0.10330 0.10452 0.10526 0.10696 Eigenvalues --- 0.11109 0.12439 0.13265 0.13525 0.13992 Eigenvalues --- 0.18090 0.26153 0.26506 0.27062 0.27332 Eigenvalues --- 0.27734 0.27832 0.28376 0.28569 0.31189 Eigenvalues --- 0.32633 0.35430 0.36517 0.63433 0.66841 Eigenvalues --- 0.68300 0.69362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.35886443D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75187 0.24813 Iteration 1 RMS(Cart)= 0.01278093 RMS(Int)= 0.00005922 Iteration 2 RMS(Cart)= 0.00008096 RMS(Int)= 0.00001305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05998 0.00000 0.00008 -0.00043 -0.00034 2.05964 R2 2.54549 -0.00018 -0.00074 0.00050 -0.00023 2.54526 R3 2.78281 0.00051 0.00173 -0.00047 0.00127 2.78407 R4 2.05762 0.00000 0.00002 -0.00042 -0.00040 2.05722 R5 2.75281 0.00091 0.00339 -0.00122 0.00218 2.75498 R6 2.05758 0.00000 -0.00008 -0.00016 -0.00024 2.05734 R7 2.54574 -0.00032 -0.00072 0.00021 -0.00051 2.54523 R8 2.06003 0.00001 -0.00002 -0.00027 -0.00029 2.05974 R9 2.78154 0.00052 0.00201 0.00112 0.00312 2.78466 R10 2.81966 -0.00253 -0.00564 -0.00453 -0.01018 2.80948 R11 2.53843 -0.00010 -0.00011 0.00145 0.00134 2.53977 R12 2.53708 0.00088 0.00058 0.00170 0.00228 2.53936 R13 2.04081 -0.00003 -0.00044 -0.00070 -0.00114 2.03967 R14 2.04038 0.00000 -0.00009 0.00112 0.00103 2.04141 R15 2.04117 -0.00005 0.00033 -0.00137 -0.00103 2.04014 R16 2.03971 0.00002 0.00018 0.00005 0.00023 2.03994 A1 2.12020 0.00002 0.00037 0.00066 0.00104 2.12124 A2 2.03077 0.00005 -0.00034 0.00049 0.00015 2.03093 A3 2.13220 -0.00006 -0.00004 -0.00114 -0.00120 2.13101 A4 2.12822 0.00016 0.00076 0.00062 0.00138 2.12960 A5 2.10688 -0.00027 -0.00049 -0.00057 -0.00107 2.10581 A6 2.04809 0.00011 -0.00027 -0.00004 -0.00031 2.04778 A7 2.04815 0.00011 -0.00022 -0.00036 -0.00056 2.04759 A8 2.10668 -0.00024 -0.00065 0.00039 -0.00028 2.10640 A9 2.12835 0.00013 0.00086 -0.00003 0.00084 2.12919 A10 2.12012 0.00004 0.00037 0.00050 0.00088 2.12101 A11 2.13260 -0.00008 -0.00059 -0.00034 -0.00097 2.13163 A12 2.03045 0.00005 0.00023 -0.00017 0.00007 2.03053 A13 2.04299 0.00036 0.00125 -0.00138 -0.00018 2.04281 A14 2.10295 -0.00083 -0.00295 -0.00558 -0.00852 2.09443 A15 2.13717 0.00046 0.00172 0.00703 0.00877 2.14594 A16 2.04274 0.00028 0.00025 0.00205 0.00226 2.04500 A17 2.09746 0.00012 -0.00141 0.00103 -0.00036 2.09709 A18 2.14295 -0.00041 0.00117 -0.00306 -0.00187 2.14108 A19 2.14996 0.00041 0.00098 0.00399 0.00494 2.15490 A20 2.16247 -0.00040 0.00051 -0.00750 -0.00701 2.15546 A21 1.97076 -0.00002 -0.00149 0.00355 0.00205 1.97280 A22 2.15732 0.00016 0.00030 0.00204 0.00234 2.15966 A23 2.15504 -0.00020 0.00020 -0.00318 -0.00298 2.15206 A24 1.97082 0.00004 -0.00050 0.00114 0.00064 1.97146 D1 -0.00102 0.00002 0.00081 0.00163 0.00244 0.00142 D2 3.13918 0.00006 0.00180 0.00324 0.00504 -3.13897 D3 3.13554 0.00000 -0.00099 0.00230 0.00132 3.13687 D4 -0.00744 0.00004 0.00000 0.00391 0.00392 -0.00352 D5 -3.09041 0.00000 0.00077 0.00824 0.00902 -3.08139 D6 0.06075 -0.00004 0.00029 0.00494 0.00523 0.06599 D7 0.05597 0.00002 0.00247 0.00760 0.01008 0.06605 D8 -3.07606 -0.00002 0.00200 0.00430 0.00630 -3.06976 D9 3.12145 -0.00003 -0.00178 -0.00627 -0.00805 3.11340 D10 -0.02243 0.00000 -0.00069 -0.00571 -0.00639 -0.02882 D11 -0.02147 0.00002 -0.00085 -0.00474 -0.00558 -0.02705 D12 3.11783 0.00005 0.00025 -0.00417 -0.00392 3.11392 D13 -3.13711 -0.00004 -0.00158 -0.00169 -0.00326 -3.14038 D14 -0.00014 -0.00005 -0.00112 -0.00456 -0.00567 -0.00581 D15 0.00208 -0.00001 -0.00043 -0.00110 -0.00152 0.00056 D16 3.13906 -0.00002 0.00003 -0.00397 -0.00393 3.13513 D17 0.04893 0.00011 0.00359 0.01566 0.01924 0.06817 D18 -3.07955 -0.00004 0.00072 0.00993 0.01067 -3.06888 D19 -3.09706 0.00010 0.00403 0.01293 0.01695 -3.08011 D20 0.05765 -0.00005 0.00115 0.00720 0.00838 0.06603 D21 -0.07407 -0.00009 -0.00411 -0.01669 -0.02081 -0.09487 D22 3.05769 -0.00005 -0.00363 -0.01327 -0.01691 3.04078 D23 3.05414 0.00005 -0.00118 -0.01094 -0.01211 3.04203 D24 -0.09729 0.00009 -0.00070 -0.00752 -0.00821 -0.10550 D25 3.13141 0.00003 0.00845 -0.01367 -0.00521 3.12620 D26 -0.01103 0.00010 0.01006 -0.01022 -0.00016 -0.01119 D27 0.00365 -0.00013 0.00542 -0.01964 -0.01422 -0.01057 D28 -3.13878 -0.00006 0.00702 -0.01619 -0.00917 3.13523 D29 -0.02049 0.00029 -0.00251 0.01867 0.01616 -0.00433 D30 3.12546 0.00004 -0.00194 0.00560 0.00366 3.12912 D31 3.13123 0.00025 -0.00301 0.01514 0.01214 -3.13981 D32 -0.00600 -0.00001 -0.00244 0.00207 -0.00036 -0.00636 Item Value Threshold Converged? Maximum Force 0.002529 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.041863 0.001800 NO RMS Displacement 0.012780 0.001200 NO Predicted change in Energy=-3.334292D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.041961 1.187418 4.434551 2 1 0 2.153205 1.595681 5.438970 3 6 0 0.830833 0.893981 3.923486 4 1 0 -0.087078 1.051714 4.487116 5 6 0 0.704591 0.345483 2.578641 6 1 0 -0.297865 0.102984 2.230017 7 6 0 1.793572 0.152819 1.809825 8 1 0 1.714873 -0.255265 0.802202 9 6 0 3.150985 0.487396 2.275572 10 6 0 3.285692 0.969216 3.675579 11 6 0 4.477534 1.197816 4.252619 12 1 0 4.590213 1.545980 5.268039 13 1 0 5.421953 1.045287 3.750838 14 6 0 4.198306 0.356364 1.443552 15 1 0 5.214757 0.596815 1.716569 16 1 0 4.107784 0.001749 0.427996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089914 0.000000 3 C 1.346893 2.130197 0.000000 4 H 2.134006 2.494152 1.088631 0.000000 5 C 2.437584 3.441360 1.457874 2.183524 0.000000 6 H 3.392749 4.305028 2.183454 2.457440 1.088697 7 C 2.832186 3.921974 2.437981 3.393043 1.346877 8 H 3.922025 5.011761 3.441614 4.305091 2.130094 9 C 2.526095 3.497278 2.874724 3.961620 2.469177 10 C 1.473268 2.187358 2.468492 3.470011 2.873047 11 C 2.442381 2.639740 3.674108 4.572965 4.214709 12 H 2.704969 2.443501 4.045474 4.767724 4.875665 13 H 3.451378 3.719871 4.596855 5.558018 4.910934 14 C 3.779756 4.656363 4.216513 5.302010 3.673498 15 H 4.219345 4.922104 4.917070 5.999360 4.598688 16 H 4.661107 5.609890 4.873699 5.930914 4.040439 6 7 8 9 10 6 H 0.000000 7 C 2.133811 0.000000 8 H 2.493614 1.089967 0.000000 9 C 3.470506 1.473578 2.187414 0.000000 10 C 3.960036 2.524671 3.496158 1.486713 0.000000 11 C 5.300378 3.776628 4.652861 2.484581 1.343771 12 H 5.933390 4.660616 5.608543 3.485231 2.137840 13 H 5.993091 4.210603 4.912059 2.764949 2.138939 14 C 4.571464 2.440970 2.636828 1.343990 2.488051 15 H 5.558462 3.451136 3.716356 2.140937 2.774472 16 H 4.761016 2.699602 2.435592 2.136552 3.486921 11 12 13 14 15 11 C 0.000000 12 H 1.079348 0.000000 13 H 1.080267 1.801217 0.000000 14 C 2.945653 4.024361 2.701017 0.000000 15 H 2.708552 3.728794 2.093396 1.079596 0.000000 16 H 4.024306 5.103274 3.722538 1.079490 1.799976 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 0.693018 -1.414372 -0.052447 2 1 0 0.679157 -2.503013 -0.103252 3 6 0 1.849727 -0.724535 -0.036007 4 1 0 2.818090 -1.220479 -0.073839 5 6 0 1.845829 0.731577 0.035548 6 1 0 2.811683 1.232568 0.072898 7 6 0 0.685847 1.415834 0.053203 8 1 0 0.667033 2.504391 0.105345 9 6 0 -0.622991 0.741330 -0.005276 10 6 0 -0.618344 -0.745343 0.004568 11 6 0 -1.745608 -1.473921 0.069127 12 1 0 -1.757047 -2.553166 0.078661 13 1 0 -2.733476 -1.040255 0.124163 14 6 0 -1.751470 1.468464 -0.069462 15 1 0 -2.739723 1.037854 -0.128282 16 1 0 -1.761761 2.547904 -0.071226 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2141591 2.3566903 1.3618401 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6744094301 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000024 0.000029 -0.001012 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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(RPM6) = 0.872975631696E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0035 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 -0.000176622 -0.000069675 -0.000041905 2 1 -0.000001103 0.000026224 0.000001535 3 6 0.000153788 0.000091288 0.000312299 4 1 -0.000013204 0.000003785 0.000020912 5 6 0.000016409 -0.000119384 -0.000371633 6 1 -0.000007197 -0.000010821 -0.000002298 7 6 -0.000184429 0.000048582 0.000036154 8 1 -0.000043611 -0.000011743 0.000004231 9 6 0.000044658 -0.000577018 -0.000703212 10 6 0.000605525 0.000567352 0.000308890 11 6 -0.000063600 -0.000531908 -0.000274697 12 1 -0.000032772 0.000114381 -0.000067531 13 1 0.000016427 0.000200711 0.000187746 14 6 -0.000442024 0.000277121 0.000514624 15 1 0.000080504 -0.000081980 0.000132715 16 1 0.000047251 0.000073084 -0.000057830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703212 RMS 0.000250429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000635994 RMS 0.000153231 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 5 7 8 9 DE= -2.03D-05 DEPred=-3.33D-05 R= 6.10D-01 TightC=F SS= 1.41D+00 RLast= 5.84D-02 DXNew= 1.2000D+00 1.7522D-01 Trust test= 6.10D-01 RLast= 5.84D-02 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00104 0.00759 0.00935 0.01310 0.01598 Eigenvalues --- 0.01758 0.02040 0.02128 0.02168 0.02676 Eigenvalues --- 0.03036 0.03822 0.04059 0.07401 0.08141 Eigenvalues --- 0.09526 0.10361 0.10456 0.10596 0.10769 Eigenvalues --- 0.11195 0.13153 0.13475 0.13923 0.14454 Eigenvalues --- 0.18647 0.26167 0.26509 0.27039 0.27330 Eigenvalues --- 0.27729 0.27923 0.28370 0.28574 0.31183 Eigenvalues --- 0.32835 0.35061 0.36368 0.63429 0.66852 Eigenvalues --- 0.68138 0.69608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-3.99324787D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61518 0.28654 0.09828 Iteration 1 RMS(Cart)= 0.01196283 RMS(Int)= 0.00003954 Iteration 2 RMS(Cart)= 0.00005975 RMS(Int)= 0.00000599 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05964 0.00001 0.00017 -0.00006 0.00010 2.05974 R2 2.54526 -0.00005 -0.00020 -0.00007 -0.00027 2.54499 R3 2.78407 0.00008 0.00020 0.00009 0.00029 2.78436 R4 2.05722 0.00002 0.00016 -0.00015 0.00001 2.05722 R5 2.75498 0.00034 0.00050 0.00046 0.00097 2.75595 R6 2.05734 0.00001 0.00006 -0.00020 -0.00014 2.05720 R7 2.54523 -0.00011 -0.00009 -0.00024 -0.00033 2.54490 R8 2.05974 0.00000 0.00010 -0.00020 -0.00010 2.05964 R9 2.78466 0.00012 -0.00041 0.00025 -0.00016 2.78450 R10 2.80948 0.00025 0.00168 -0.00024 0.00143 2.81091 R11 2.53977 -0.00064 -0.00056 -0.00060 -0.00116 2.53862 R12 2.53936 -0.00017 -0.00065 0.00051 -0.00014 2.53922 R13 2.03967 -0.00003 0.00026 -0.00013 0.00013 2.03980 R14 2.04141 -0.00010 -0.00043 -0.00022 -0.00065 2.04076 R15 2.04014 0.00009 0.00053 0.00018 0.00071 2.04085 R16 2.03994 0.00003 -0.00002 0.00006 0.00004 2.03998 A1 2.12124 -0.00003 -0.00025 -0.00019 -0.00044 2.12080 A2 2.03093 -0.00002 -0.00019 0.00005 -0.00014 2.03079 A3 2.13101 0.00005 0.00044 0.00015 0.00058 2.13159 A4 2.12960 -0.00005 -0.00023 0.00002 -0.00021 2.12939 A5 2.10581 0.00007 0.00022 0.00047 0.00069 2.10650 A6 2.04778 -0.00002 0.00001 -0.00049 -0.00048 2.04730 A7 2.04759 0.00002 0.00013 -0.00033 -0.00020 2.04739 A8 2.10640 -0.00004 -0.00015 -0.00016 -0.00031 2.10610 A9 2.12919 0.00002 0.00002 0.00048 0.00051 2.12970 A10 2.12101 -0.00001 -0.00020 0.00026 0.00007 2.12108 A11 2.13163 -0.00008 0.00014 -0.00047 -0.00034 2.13129 A12 2.03053 0.00008 0.00006 0.00021 0.00028 2.03081 A13 2.04281 0.00018 0.00057 0.00134 0.00188 2.04469 A14 2.09443 0.00046 0.00211 0.00113 0.00325 2.09768 A15 2.14594 -0.00063 -0.00269 -0.00247 -0.00515 2.14078 A16 2.04500 -0.00018 -0.00077 -0.00045 -0.00124 2.04376 A17 2.09709 0.00003 -0.00042 0.00046 0.00005 2.09715 A18 2.14108 0.00015 0.00118 -0.00001 0.00118 2.14226 A19 2.15490 -0.00019 -0.00152 0.00056 -0.00095 2.15395 A20 2.15546 0.00032 0.00290 -0.00065 0.00225 2.15771 A21 1.97280 -0.00013 -0.00138 0.00009 -0.00128 1.97152 A22 2.15966 -0.00014 -0.00078 -0.00050 -0.00129 2.15837 A23 2.15206 0.00013 0.00123 0.00000 0.00123 2.15329 A24 1.97146 0.00001 -0.00044 0.00050 0.00006 1.97152 D1 0.00142 -0.00001 -0.00062 -0.00054 -0.00116 0.00026 D2 -3.13897 -0.00003 -0.00123 -0.00070 -0.00192 -3.14089 D3 3.13687 0.00000 -0.00090 0.00093 0.00003 3.13689 D4 -0.00352 -0.00002 -0.00151 0.00077 -0.00073 -0.00426 D5 -3.08139 -0.00002 -0.00317 -0.00699 -0.01015 -3.09154 D6 0.06599 0.00001 -0.00190 -0.00782 -0.00971 0.05627 D7 0.06605 -0.00002 -0.00290 -0.00839 -0.01128 0.05477 D8 -3.06976 0.00001 -0.00163 -0.00922 -0.01085 -3.08061 D9 3.11340 0.00002 0.00239 0.00321 0.00560 3.11899 D10 -0.02882 0.00002 0.00219 0.00374 0.00592 -0.02290 D11 -0.02705 -0.00001 0.00181 0.00306 0.00487 -0.02218 D12 3.11392 0.00000 0.00161 0.00359 0.00520 3.11912 D13 -3.14038 0.00000 0.00063 -0.00120 -0.00057 -3.14095 D14 -0.00581 0.00002 0.00174 -0.00010 0.00163 -0.00418 D15 0.00056 0.00000 0.00042 -0.00065 -0.00023 0.00033 D16 3.13513 0.00002 0.00153 0.00045 0.00197 3.13710 D17 0.06817 -0.00005 -0.00598 -0.00746 -0.01344 0.05472 D18 -3.06888 0.00002 -0.00382 -0.00696 -0.01079 -3.07967 D19 -3.08011 -0.00003 -0.00493 -0.00642 -0.01135 -3.09146 D20 0.06603 0.00004 -0.00277 -0.00592 -0.00869 0.05734 D21 -0.09487 0.00005 0.00638 0.01129 0.01768 -0.07720 D22 3.04078 0.00002 0.00507 0.01215 0.01722 3.05800 D23 3.04203 -0.00001 0.00419 0.01079 0.01498 3.05701 D24 -0.10550 -0.00004 0.00288 0.01165 0.01452 -0.09098 D25 3.12620 0.00008 0.00535 0.00079 0.00615 3.13234 D26 -0.01119 0.00004 0.00404 0.00050 0.00454 -0.00665 D27 -0.01057 0.00014 0.00762 0.00131 0.00893 -0.00164 D28 3.13523 0.00010 0.00631 0.00101 0.00732 -3.14063 D29 -0.00433 -0.00013 -0.00721 0.00720 -0.00001 -0.00434 D30 3.12912 0.00009 -0.00218 0.00735 0.00517 3.13429 D31 -3.13981 -0.00010 -0.00586 0.00633 0.00047 -3.13935 D32 -0.00636 0.00013 -0.00083 0.00647 0.00564 -0.00072 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.042475 0.001800 NO RMS Displacement 0.011967 0.001200 NO Predicted change in Energy=-6.962990D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.042995 1.179655 4.436573 2 1 0 2.155002 1.581389 5.443597 3 6 0 0.831475 0.888173 3.925691 4 1 0 -0.085466 1.040130 4.492484 5 6 0 0.702384 0.350473 2.576209 6 1 0 -0.301154 0.114282 2.226602 7 6 0 1.790311 0.159861 1.805699 8 1 0 1.709988 -0.240502 0.795166 9 6 0 3.148992 0.484046 2.274824 10 6 0 3.286171 0.969655 3.674088 11 6 0 4.477962 1.207943 4.247126 12 1 0 4.590126 1.558411 5.261883 13 1 0 5.422689 1.066919 3.743305 14 6 0 4.199681 0.345535 1.449275 15 1 0 5.216791 0.574338 1.731181 16 1 0 4.113369 -0.004874 0.431870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089969 0.000000 3 C 1.346752 2.129861 0.000000 4 H 2.133762 2.493446 1.088635 0.000000 5 C 2.438388 3.441972 1.458386 2.183677 0.000000 6 H 3.393232 4.305132 2.183726 2.457221 1.088623 7 C 2.832901 3.922759 2.438067 3.392967 1.346701 8 H 3.922701 5.012508 3.441784 4.305094 2.129937 9 C 2.525918 3.497613 2.873946 3.960930 2.468718 10 C 1.473421 2.187447 2.468901 3.470255 2.874835 11 C 2.442490 2.639536 3.674566 4.573100 4.216896 12 H 2.704158 2.442003 4.045007 4.766734 4.877141 13 H 3.451907 3.719335 4.598310 5.558935 4.914946 14 C 3.777698 4.654316 4.215673 5.301516 3.674383 15 H 4.214088 4.916375 4.913793 5.996306 4.598267 16 H 4.661245 5.609710 4.875976 5.933872 4.044661 6 7 8 9 10 6 H 0.000000 7 C 2.133884 0.000000 8 H 2.493907 1.089917 0.000000 9 C 3.470239 1.473496 2.187485 0.000000 10 C 3.961789 2.526705 3.498145 1.487472 0.000000 11 C 5.302694 3.779221 4.655717 2.485993 1.343697 12 H 5.934902 4.662630 5.610958 3.486208 2.137295 13 H 5.997523 4.215595 4.917827 2.768731 2.139851 14 C 4.573317 2.442657 2.640050 1.343378 2.484717 15 H 5.559209 3.452261 3.719913 2.139975 2.767392 16 H 4.766894 2.703913 2.442078 2.136714 3.485103 11 12 13 14 15 11 C 0.000000 12 H 1.079417 0.000000 13 H 1.079923 1.800224 0.000000 14 C 2.940945 4.019888 2.697910 0.000000 15 H 2.697648 3.718463 2.081748 1.079970 0.000000 16 H 4.019954 5.099038 3.718690 1.079513 1.800343 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 0.688511 -1.416198 -0.044150 2 1 0 0.671579 -2.505172 -0.087522 3 6 0 1.847372 -0.730214 -0.029696 4 1 0 2.814059 -1.229893 -0.060755 5 6 0 1.849179 0.726970 0.029453 6 1 0 2.817046 1.224341 0.060335 7 6 0 0.691786 1.415322 0.044241 8 1 0 0.676810 2.504271 0.087658 9 6 0 -0.619263 0.744427 -0.003089 10 6 0 -0.621270 -0.743028 0.003646 11 6 0 -1.751293 -1.468024 0.057956 12 1 0 -1.765265 -2.547325 0.065433 13 1 0 -2.739047 -1.033631 0.101302 14 6 0 -1.748097 1.470626 -0.058178 15 1 0 -2.736641 1.038066 -0.102991 16 1 0 -1.760089 2.550053 -0.064550 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2174835 2.3554682 1.3613801 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6741588784 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000035 -0.000009 0.001422 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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(RPM6) = 0.872921045377E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0035 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 0.000021334 -0.000048493 0.000008767 2 1 0.000010161 -0.000006712 0.000011466 3 6 -0.000024358 0.000002032 -0.000048970 4 1 -0.000023368 0.000010074 0.000013635 5 6 -0.000001456 0.000011099 0.000113870 6 1 -0.000018832 -0.000002784 -0.000017119 7 6 0.000140929 0.000007973 0.000052683 8 1 0.000008043 0.000007728 -0.000027476 9 6 -0.000021489 0.000141855 0.000093507 10 6 0.000032080 0.000038481 0.000178979 11 6 -0.000228616 -0.000112486 -0.000131729 12 1 -0.000032807 0.000072131 -0.000017833 13 1 0.000058090 -0.000016273 0.000046528 14 6 0.000039194 -0.000061738 -0.000242371 15 1 0.000010385 -0.000010909 -0.000039401 16 1 0.000030709 -0.000031977 0.000005465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242371 RMS 0.000075101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310637 RMS 0.000070826 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 5 7 8 9 10 DE= -5.46D-06 DEPred=-6.96D-06 R= 7.84D-01 TightC=F SS= 1.41D+00 RLast= 4.93D-02 DXNew= 1.2000D+00 1.4789D-01 Trust test= 7.84D-01 RLast= 4.93D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00112 0.00762 0.00939 0.01444 0.01623 Eigenvalues --- 0.01833 0.02070 0.02135 0.02188 0.02704 Eigenvalues --- 0.03038 0.03697 0.04055 0.07291 0.08114 Eigenvalues --- 0.09570 0.10395 0.10460 0.10617 0.10782 Eigenvalues --- 0.11245 0.13198 0.13579 0.13999 0.14623 Eigenvalues --- 0.20096 0.26352 0.26540 0.27098 0.27331 Eigenvalues --- 0.27748 0.28021 0.28360 0.28612 0.31202 Eigenvalues --- 0.32978 0.35780 0.37906 0.63478 0.66549 Eigenvalues --- 0.68235 0.72992 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-6.70551530D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.53878 0.28029 0.13397 0.04696 Iteration 1 RMS(Cart)= 0.00258567 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05974 0.00001 0.00003 0.00000 0.00003 2.05977 R2 2.54499 -0.00002 0.00003 -0.00003 0.00000 2.54499 R3 2.78436 0.00000 -0.00003 0.00008 0.00004 2.78441 R4 2.05722 0.00003 0.00007 -0.00001 0.00006 2.05729 R5 2.75595 -0.00007 -0.00020 0.00009 -0.00011 2.75584 R6 2.05720 0.00002 0.00009 -0.00001 0.00008 2.05728 R7 2.54490 0.00007 0.00011 -0.00002 0.00009 2.54498 R8 2.05964 0.00002 0.00009 0.00002 0.00011 2.05975 R9 2.78450 -0.00009 -0.00011 0.00003 -0.00008 2.78442 R10 2.81091 0.00009 0.00011 -0.00006 0.00006 2.81097 R11 2.53862 0.00024 0.00027 -0.00006 0.00021 2.53883 R12 2.53922 -0.00023 -0.00024 -0.00014 -0.00038 2.53884 R13 2.03980 0.00000 0.00006 0.00014 0.00021 2.04001 R14 2.04076 0.00003 0.00010 -0.00011 -0.00002 2.04074 R15 2.04085 0.00000 -0.00008 0.00003 -0.00005 2.04080 R16 2.03998 0.00000 -0.00003 0.00001 -0.00002 2.03996 A1 2.12080 0.00000 0.00008 -0.00002 0.00006 2.12086 A2 2.03079 -0.00002 -0.00003 -0.00009 -0.00012 2.03067 A3 2.13159 0.00002 -0.00006 0.00011 0.00006 2.13165 A4 2.12939 0.00002 -0.00001 0.00011 0.00009 2.12948 A5 2.10650 -0.00005 -0.00021 -0.00007 -0.00028 2.10622 A6 2.04730 0.00003 0.00022 -0.00004 0.00019 2.04748 A7 2.04739 0.00000 0.00015 -0.00005 0.00010 2.04749 A8 2.10610 0.00003 0.00007 -0.00002 0.00005 2.10615 A9 2.12970 -0.00002 -0.00022 0.00007 -0.00016 2.12954 A10 2.12108 -0.00003 -0.00012 -0.00005 -0.00018 2.12090 A11 2.13129 0.00007 0.00022 0.00006 0.00029 2.13158 A12 2.03081 -0.00005 -0.00010 -0.00001 -0.00011 2.03069 A13 2.04469 -0.00012 -0.00060 0.00003 -0.00056 2.04414 A14 2.09768 -0.00019 -0.00052 -0.00025 -0.00077 2.09691 A15 2.14078 0.00031 0.00112 0.00023 0.00134 2.14212 A16 2.04376 0.00006 0.00021 -0.00003 0.00019 2.04395 A17 2.09715 -0.00011 -0.00023 0.00013 -0.00010 2.09704 A18 2.14226 0.00005 0.00001 -0.00010 -0.00009 2.14217 A19 2.15395 -0.00008 -0.00027 -0.00037 -0.00064 2.15331 A20 2.15771 0.00010 0.00033 0.00078 0.00111 2.15882 A21 1.97152 -0.00002 -0.00006 -0.00041 -0.00047 1.97105 A22 2.15837 0.00004 0.00023 -0.00001 0.00021 2.15858 A23 2.15329 0.00001 0.00001 0.00011 0.00012 2.15341 A24 1.97152 -0.00005 -0.00024 -0.00009 -0.00033 1.97119 D1 0.00026 0.00001 0.00025 -0.00001 0.00023 0.00049 D2 -3.14089 0.00001 0.00032 0.00005 0.00036 -3.14053 D3 3.13689 0.00000 -0.00044 0.00025 -0.00019 3.13670 D4 -0.00426 0.00001 -0.00037 0.00031 -0.00006 -0.00432 D5 -3.09154 0.00000 0.00320 -0.00101 0.00219 -3.08935 D6 0.05627 0.00000 0.00359 -0.00105 0.00254 0.05881 D7 0.05477 0.00000 0.00385 -0.00126 0.00259 0.05736 D8 -3.08061 0.00000 0.00424 -0.00129 0.00295 -3.07766 D9 3.11899 0.00000 -0.00146 0.00040 -0.00107 3.11793 D10 -0.02290 -0.00001 -0.00171 0.00039 -0.00131 -0.02421 D11 -0.02218 0.00000 -0.00140 0.00046 -0.00094 -0.02312 D12 3.11912 0.00000 -0.00164 0.00045 -0.00119 3.11793 D13 -3.14095 0.00001 0.00056 -0.00008 0.00047 -3.14048 D14 -0.00418 0.00000 0.00006 -0.00007 -0.00001 -0.00419 D15 0.00033 0.00000 0.00030 -0.00009 0.00021 0.00054 D16 3.13710 -0.00001 -0.00019 -0.00007 -0.00027 3.13683 D17 0.05472 0.00001 0.00340 -0.00089 0.00252 0.05724 D18 -3.07967 -0.00001 0.00318 -0.00129 0.00189 -3.07778 D19 -3.09146 0.00000 0.00293 -0.00087 0.00206 -3.08940 D20 0.05734 -0.00002 0.00271 -0.00128 0.00143 0.05876 D21 -0.07720 -0.00001 -0.00517 0.00149 -0.00367 -0.08087 D22 3.05800 -0.00001 -0.00557 0.00153 -0.00404 3.05397 D23 3.05701 0.00001 -0.00494 0.00191 -0.00303 3.05397 D24 -0.09098 0.00001 -0.00535 0.00195 -0.00340 -0.09438 D25 3.13234 0.00001 -0.00029 -0.00015 -0.00045 3.13190 D26 -0.00665 -0.00002 -0.00016 -0.00059 -0.00075 -0.00739 D27 -0.00164 -0.00001 -0.00052 -0.00058 -0.00110 -0.00274 D28 -3.14063 -0.00004 -0.00039 -0.00102 -0.00140 3.14115 D29 -0.00434 -0.00006 -0.00340 0.00009 -0.00331 -0.00764 D30 3.13429 -0.00003 -0.00341 0.00129 -0.00212 3.13217 D31 -3.13935 -0.00006 -0.00298 0.00005 -0.00293 3.14090 D32 -0.00072 -0.00003 -0.00300 0.00125 -0.00174 -0.00246 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.010042 0.001800 NO RMS Displacement 0.002585 0.001200 NO Predicted change in Energy=-9.037762D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.042884 1.181246 4.436093 2 1 0 2.154859 1.584329 5.442599 3 6 0 0.831404 0.889218 3.925434 4 1 0 -0.085697 1.042213 4.491753 5 6 0 0.702882 0.349329 2.576836 6 1 0 -0.300426 0.111712 2.227402 7 6 0 1.791002 0.158657 1.806532 8 1 0 1.710799 -0.242975 0.796430 9 6 0 3.149491 0.484853 2.274682 10 6 0 3.286243 0.969607 3.674317 11 6 0 4.477807 1.205338 4.248411 12 1 0 4.588995 1.557692 5.262738 13 1 0 5.423320 1.061605 3.746854 14 6 0 4.199225 0.347755 1.447503 15 1 0 5.216450 0.578175 1.727578 16 1 0 4.112076 -0.003317 0.430410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089985 0.000000 3 C 1.346750 2.129906 0.000000 4 H 2.133842 2.493609 1.088668 0.000000 5 C 2.438141 3.441810 1.458327 2.183770 0.000000 6 H 3.393128 4.305173 2.183774 2.457484 1.088665 7 C 2.832618 3.922488 2.438093 3.393094 1.346748 8 H 3.922478 5.012296 3.441782 4.305174 2.129922 9 C 2.526112 3.497691 2.874373 3.961376 2.468919 10 C 1.473444 2.187403 2.468958 3.470368 2.874537 11 C 2.442265 2.639282 3.674302 4.572898 4.216275 12 H 2.703282 2.440917 4.044097 4.765803 4.876073 13 H 3.452060 3.719090 4.598619 5.559183 4.915162 14 C 3.778385 4.655034 4.216105 5.301914 3.674209 15 H 4.215598 4.918034 4.914869 5.997395 4.598467 16 H 4.661572 5.610112 4.875923 5.933713 4.044022 6 7 8 9 10 6 H 0.000000 7 C 2.133871 0.000000 8 H 2.493694 1.089975 0.000000 9 C 3.470359 1.473452 2.187417 0.000000 10 C 3.961532 2.526263 3.497801 1.487504 0.000000 11 C 5.302075 3.778523 4.655117 2.485785 1.343495 12 H 5.933848 4.661698 5.610198 3.485920 2.136841 13 H 5.997691 4.215910 4.918306 2.769518 2.140286 14 C 4.572835 2.442171 2.639151 1.343489 2.485747 15 H 5.559076 3.451944 3.718993 2.140175 2.769243 16 H 4.765772 2.703208 2.440807 2.136871 3.485902 11 12 13 14 15 11 C 0.000000 12 H 1.079526 0.000000 13 H 1.079914 1.800030 0.000000 14 C 2.942472 4.021429 2.700927 0.000000 15 H 2.700652 3.721627 2.086617 1.079945 0.000000 16 H 4.021410 5.100549 3.721857 1.079502 1.800117 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 0.689764 -1.415626 -0.046014 2 1 0 0.673654 -2.504563 -0.091006 3 6 0 1.848061 -0.728711 -0.030878 4 1 0 2.815224 -1.227461 -0.063178 5 6 0 1.848283 0.728306 0.030902 6 1 0 2.815589 1.226768 0.063268 7 6 0 0.690151 1.415499 0.045958 8 1 0 0.674252 2.504431 0.090896 9 6 0 -0.620345 0.743787 -0.003687 10 6 0 -0.620609 -0.743698 0.003700 11 6 0 -1.749570 -1.469771 0.060646 12 1 0 -1.761802 -2.549215 0.065955 13 1 0 -2.738093 -1.037513 0.107427 14 6 0 -1.749082 1.470203 -0.060576 15 1 0 -2.737655 1.038001 -0.107553 16 1 0 -1.761080 2.549624 -0.066112 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2162251 2.3558372 1.3614062 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6712437130 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000001 -0.000416 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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(RPM6) = 0.872913189307E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0035 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 0.000016540 -0.000010627 0.000012520 2 1 0.000001481 -0.000001619 0.000002852 3 6 -0.000004896 -0.000004806 -0.000022218 4 1 -0.000003990 0.000002547 0.000000252 5 6 0.000003568 0.000006406 0.000027688 6 1 -0.000002712 -0.000000908 -0.000001607 7 6 0.000011207 0.000010981 0.000008658 8 1 0.000000280 0.000001066 -0.000005302 9 6 -0.000005032 -0.000004511 0.000034582 10 6 -0.000023034 -0.000010602 -0.000054707 11 6 -0.000008640 0.000047750 0.000030761 12 1 -0.000000074 -0.000010960 0.000000348 13 1 -0.000001857 -0.000016685 -0.000006945 14 6 0.000017400 -0.000001627 -0.000018236 15 1 -0.000001978 -0.000003640 -0.000007236 16 1 0.000001738 -0.000002765 -0.000001409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054707 RMS 0.000015579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035155 RMS 0.000009496 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 5 7 8 9 10 11 DE= -7.86D-07 DEPred=-9.04D-07 R= 8.69D-01 Trust test= 8.69D-01 RLast= 1.16D-02 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00117 0.00764 0.00937 0.01379 0.01632 Eigenvalues --- 0.01867 0.02068 0.02144 0.02192 0.02720 Eigenvalues --- 0.03038 0.04035 0.04265 0.07420 0.08123 Eigenvalues --- 0.09548 0.10406 0.10463 0.10602 0.10777 Eigenvalues --- 0.11773 0.13158 0.13458 0.13955 0.14600 Eigenvalues --- 0.19441 0.26350 0.26502 0.27139 0.27330 Eigenvalues --- 0.27720 0.27981 0.28361 0.28603 0.31192 Eigenvalues --- 0.32991 0.35945 0.36843 0.63464 0.66692 Eigenvalues --- 0.68332 0.72045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.74980538D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.72462 0.14231 0.08343 0.03678 0.01285 Iteration 1 RMS(Cart)= 0.00135643 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05977 0.00000 0.00000 0.00000 0.00000 2.05977 R2 2.54499 0.00000 0.00001 -0.00001 0.00000 2.54499 R3 2.78441 -0.00001 -0.00002 0.00005 0.00003 2.78443 R4 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R5 2.75584 -0.00002 -0.00003 -0.00003 -0.00006 2.75578 R6 2.05728 0.00000 0.00000 0.00000 0.00001 2.05729 R7 2.54498 0.00001 0.00001 0.00000 0.00001 2.54499 R8 2.05975 0.00000 0.00000 0.00001 0.00000 2.05976 R9 2.78442 -0.00001 -0.00001 -0.00002 -0.00003 2.78440 R10 2.81097 -0.00001 0.00001 -0.00012 -0.00011 2.81086 R11 2.53883 0.00003 0.00002 0.00002 0.00004 2.53887 R12 2.53884 0.00000 0.00004 -0.00002 0.00002 2.53886 R13 2.04001 0.00000 -0.00004 0.00000 -0.00004 2.03997 R14 2.04074 0.00000 0.00004 0.00001 0.00004 2.04079 R15 2.04080 0.00000 -0.00001 -0.00001 -0.00002 2.04078 R16 2.03996 0.00000 0.00000 0.00001 0.00001 2.03997 A1 2.12086 0.00000 0.00001 -0.00002 -0.00001 2.12085 A2 2.03067 0.00000 0.00003 -0.00001 0.00002 2.03069 A3 2.13165 0.00000 -0.00004 0.00002 -0.00001 2.13163 A4 2.12948 0.00000 -0.00003 0.00001 -0.00002 2.12947 A5 2.10622 -0.00001 0.00001 -0.00002 0.00000 2.10621 A6 2.04748 0.00000 0.00001 0.00000 0.00002 2.04750 A7 2.04749 0.00000 0.00001 0.00000 0.00002 2.04751 A8 2.10615 0.00000 0.00001 0.00001 0.00001 2.10616 A9 2.12954 0.00000 -0.00002 -0.00001 -0.00003 2.12951 A10 2.12090 0.00000 0.00002 -0.00003 -0.00002 2.12088 A11 2.13158 0.00001 -0.00002 0.00005 0.00004 2.13162 A12 2.03069 0.00000 0.00000 -0.00002 -0.00002 2.03068 A13 2.04414 -0.00002 -0.00002 0.00004 0.00002 2.04415 A14 2.09691 -0.00001 0.00005 0.00001 0.00006 2.09697 A15 2.14212 0.00003 -0.00003 -0.00005 -0.00008 2.14204 A16 2.04395 0.00002 0.00001 0.00008 0.00009 2.04404 A17 2.09704 -0.00004 -0.00003 -0.00026 -0.00030 2.09675 A18 2.14217 0.00002 0.00002 0.00018 0.00020 2.14238 A19 2.15331 0.00001 0.00011 0.00001 0.00012 2.15343 A20 2.15882 -0.00002 -0.00023 0.00001 -0.00022 2.15860 A21 1.97105 0.00001 0.00012 -0.00002 0.00010 1.97116 A22 2.15858 0.00001 0.00001 0.00005 0.00006 2.15865 A23 2.15341 0.00000 -0.00004 -0.00002 -0.00006 2.15335 A24 1.97119 -0.00001 0.00003 -0.00003 0.00000 1.97119 D1 0.00049 0.00000 0.00001 -0.00001 0.00000 0.00049 D2 -3.14053 0.00000 0.00000 0.00001 0.00001 -3.14052 D3 3.13670 0.00000 -0.00007 0.00022 0.00015 3.13685 D4 -0.00432 0.00000 -0.00008 0.00025 0.00016 -0.00415 D5 -3.08935 0.00000 0.00034 -0.00178 -0.00144 -3.09079 D6 0.05881 0.00000 0.00035 -0.00160 -0.00125 0.05756 D7 0.05736 -0.00001 0.00042 -0.00200 -0.00159 0.05577 D8 -3.07766 0.00000 0.00042 -0.00182 -0.00140 -3.07906 D9 3.11793 0.00000 -0.00014 0.00074 0.00060 3.11853 D10 -0.02421 0.00000 -0.00014 0.00078 0.00064 -0.02358 D11 -0.02312 0.00000 -0.00016 0.00077 0.00061 -0.02251 D12 3.11793 0.00000 -0.00016 0.00081 0.00065 3.11857 D13 -3.14048 0.00000 0.00003 -0.00010 -0.00008 -3.14055 D14 -0.00419 0.00000 0.00001 0.00008 0.00009 -0.00410 D15 0.00054 0.00000 0.00003 -0.00006 -0.00004 0.00051 D16 3.13683 0.00000 0.00001 0.00012 0.00013 3.13696 D17 0.05724 0.00000 0.00033 -0.00184 -0.00152 0.05572 D18 -3.07778 0.00000 0.00042 -0.00187 -0.00144 -3.07923 D19 -3.08940 0.00000 0.00031 -0.00167 -0.00136 -3.09076 D20 0.05876 0.00000 0.00041 -0.00169 -0.00129 0.05748 D21 -0.08087 0.00001 -0.00052 0.00270 0.00218 -0.07868 D22 3.05397 0.00000 -0.00053 0.00252 0.00199 3.05596 D23 3.05397 0.00000 -0.00062 0.00273 0.00211 3.05608 D24 -0.09438 0.00000 -0.00063 0.00254 0.00192 -0.09246 D25 3.13190 0.00000 0.00000 0.00000 0.00000 3.13190 D26 -0.00739 0.00000 0.00013 -0.00015 -0.00002 -0.00742 D27 -0.00274 0.00000 0.00010 -0.00003 0.00008 -0.00267 D28 3.14115 0.00000 0.00023 -0.00018 0.00005 3.14120 D29 -0.00764 0.00001 -0.00002 0.00004 0.00002 -0.00763 D30 3.13217 -0.00001 -0.00039 -0.00002 -0.00041 3.13177 D31 3.14090 0.00001 -0.00001 0.00023 0.00022 3.14112 D32 -0.00246 -0.00001 -0.00038 0.00017 -0.00021 -0.00267 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004206 0.001800 NO RMS Displacement 0.001356 0.001200 NO Predicted change in Energy=-5.955535D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.042990 1.180288 4.436426 2 1 0 2.155078 1.582368 5.443319 3 6 0 0.831465 0.888550 3.925707 4 1 0 -0.085547 1.040800 4.492374 5 6 0 0.702788 0.350010 2.576616 6 1 0 -0.300593 0.113091 2.226908 7 6 0 1.790860 0.159627 1.806164 8 1 0 1.710515 -0.241077 0.795704 9 6 0 3.149485 0.484700 2.274658 10 6 0 3.286232 0.969833 3.674100 11 6 0 4.477646 1.206842 4.248007 12 1 0 4.588742 1.559305 5.262285 13 1 0 5.423150 1.063686 3.746216 14 6 0 4.199434 0.346394 1.447920 15 1 0 5.216769 0.575949 1.728258 16 1 0 4.112301 -0.004932 0.430909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089984 0.000000 3 C 1.346752 2.129902 0.000000 4 H 2.133836 2.493589 1.088670 0.000000 5 C 2.438113 3.441777 1.458296 2.183756 0.000000 6 H 3.393120 4.305159 2.183760 2.457484 1.088669 7 C 2.832596 3.922466 2.438079 3.393095 1.346753 8 H 3.922458 5.012276 3.441759 4.305162 2.129917 9 C 2.526146 3.497732 2.874417 3.961432 2.468937 10 C 1.473459 2.187428 2.468966 3.470374 2.874514 11 C 2.442080 2.638961 3.674211 4.572747 4.216309 12 H 2.703063 2.440497 4.043945 4.765562 4.876048 13 H 3.451878 3.718801 4.598528 5.559047 4.915192 14 C 3.778465 4.655131 4.216228 5.302072 3.674303 15 H 4.215717 4.918181 4.915017 5.997581 4.598563 16 H 4.661648 5.610213 4.876044 5.933884 4.044110 6 7 8 9 10 6 H 0.000000 7 C 2.133862 0.000000 8 H 2.493658 1.089976 0.000000 9 C 3.470362 1.473438 2.187394 0.000000 10 C 3.961525 2.526214 3.497764 1.487445 0.000000 11 C 5.302141 3.778634 4.655307 2.485881 1.343507 12 H 5.933856 4.661761 5.610340 3.485993 2.136900 13 H 5.997762 4.216000 4.918494 2.769523 2.140193 14 C 4.572909 2.442222 2.639172 1.343510 2.485658 15 H 5.559152 3.451991 3.719006 2.140220 2.769191 16 H 4.765834 2.703238 2.440782 2.136859 3.485806 11 12 13 14 15 11 C 0.000000 12 H 1.079505 0.000000 13 H 1.079937 1.800094 0.000000 14 C 2.942493 4.021454 2.700769 0.000000 15 H 2.700641 3.721659 2.086297 1.079933 0.000000 16 H 4.021456 5.100590 3.721764 1.079505 1.800107 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 0.689790 -1.415618 -0.044922 2 1 0 0.673697 -2.504600 -0.088789 3 6 0 1.848088 -0.728693 -0.030125 4 1 0 2.815252 -1.227497 -0.061595 5 6 0 1.848294 0.728356 0.030154 6 1 0 2.815593 1.226890 0.061735 7 6 0 0.690154 1.415554 0.044874 8 1 0 0.674276 2.504530 0.088768 9 6 0 -0.620364 0.743826 -0.003546 10 6 0 -0.620604 -0.743602 0.003479 11 6 0 -1.749465 -1.469950 0.059193 12 1 0 -1.761575 -2.549374 0.064418 13 1 0 -2.738046 -1.037697 0.105350 14 6 0 -1.749240 1.470162 -0.059148 15 1 0 -2.737839 1.037949 -0.105187 16 1 0 -1.761275 2.549588 -0.064459 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2162701 2.3558884 1.3613566 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6715264739 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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(RPM6) = 0.872912550158E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 1.0035 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 0.000002249 0.000002372 -0.000008182 2 1 0.000001577 -0.000001171 0.000002605 3 6 -0.000004796 0.000000965 -0.000003939 4 1 -0.000004805 0.000001021 0.000000434 5 6 0.000004331 -0.000000800 0.000008805 6 1 -0.000002907 0.000000396 -0.000001414 7 6 0.000011101 -0.000002325 0.000004767 8 1 -0.000000467 0.000001837 -0.000006421 9 6 0.000022917 0.000019997 0.000008287 10 6 -0.000034978 -0.000014507 0.000031805 11 6 0.000013210 0.000003432 -0.000012054 12 1 -0.000001598 -0.000001221 -0.000000406 13 1 0.000001125 0.000006055 0.000001962 14 6 -0.000010727 -0.000008296 -0.000023101 15 1 -0.000000253 -0.000005071 -0.000001271 16 1 0.000004021 -0.000002684 -0.000001877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034978 RMS 0.000010251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040181 RMS 0.000007378 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 5 7 8 9 10 11 12 DE= -6.39D-08 DEPred=-5.96D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.92D-03 DXMaxT set to 7.14D-01 ITU= 0 0 1 1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00047 0.00763 0.00955 0.01614 0.01705 Eigenvalues --- 0.02001 0.02105 0.02183 0.02338 0.02745 Eigenvalues --- 0.03036 0.03999 0.05036 0.07470 0.08120 Eigenvalues --- 0.09560 0.10426 0.10473 0.10593 0.10771 Eigenvalues --- 0.12321 0.13247 0.13435 0.13892 0.17216 Eigenvalues --- 0.18979 0.26282 0.26566 0.27125 0.27337 Eigenvalues --- 0.27649 0.28011 0.28360 0.28593 0.31220 Eigenvalues --- 0.33001 0.35892 0.37090 0.63455 0.66750 Eigenvalues --- 0.68582 0.72009 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.62939158D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.47061 -0.44018 -0.02778 0.00024 -0.00289 Iteration 1 RMS(Cart)= 0.00419735 RMS(Int)= 0.00000404 Iteration 2 RMS(Cart)= 0.00000696 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05977 0.00000 0.00000 0.00001 0.00001 2.05978 R2 2.54499 0.00000 0.00000 0.00002 0.00002 2.54501 R3 2.78443 0.00000 0.00002 -0.00007 -0.00005 2.78438 R4 2.05729 0.00000 0.00000 0.00001 0.00001 2.05730 R5 2.75578 -0.00001 -0.00002 -0.00009 -0.00011 2.75567 R6 2.05729 0.00000 0.00000 0.00001 0.00001 2.05730 R7 2.54499 0.00000 0.00001 0.00001 0.00001 2.54501 R8 2.05976 0.00001 0.00000 0.00001 0.00001 2.05977 R9 2.78440 -0.00001 -0.00001 -0.00001 -0.00001 2.78438 R10 2.81086 0.00001 -0.00008 0.00000 -0.00008 2.81079 R11 2.53887 0.00001 0.00003 0.00001 0.00004 2.53891 R12 2.53886 0.00001 0.00001 0.00006 0.00006 2.53892 R13 2.03997 0.00000 -0.00001 0.00001 -0.00001 2.03996 R14 2.04079 0.00000 0.00002 -0.00002 0.00000 2.04079 R15 2.04078 0.00000 -0.00001 -0.00002 -0.00003 2.04075 R16 2.03997 0.00000 0.00000 0.00001 0.00002 2.03999 A1 2.12085 0.00000 0.00000 -0.00005 -0.00005 2.12080 A2 2.03069 0.00000 0.00001 0.00000 0.00001 2.03070 A3 2.13163 0.00000 -0.00001 0.00005 0.00004 2.13168 A4 2.12947 0.00000 0.00000 -0.00003 -0.00003 2.12944 A5 2.10621 -0.00001 -0.00001 0.00001 0.00000 2.10622 A6 2.04750 0.00000 0.00001 0.00002 0.00003 2.04753 A7 2.04751 0.00000 0.00001 0.00001 0.00002 2.04753 A8 2.10616 0.00000 0.00001 0.00002 0.00002 2.10619 A9 2.12951 0.00000 -0.00001 -0.00003 -0.00005 2.12947 A10 2.12088 0.00000 -0.00001 -0.00005 -0.00006 2.12083 A11 2.13162 0.00001 0.00002 0.00006 0.00008 2.13170 A12 2.03068 0.00000 -0.00001 -0.00001 -0.00002 2.03065 A13 2.04415 -0.00001 -0.00001 0.00006 0.00005 2.04420 A14 2.09697 -0.00003 -0.00001 -0.00012 -0.00012 2.09685 A15 2.14204 0.00004 0.00001 0.00006 0.00008 2.14212 A16 2.04404 0.00001 0.00005 0.00012 0.00017 2.04421 A17 2.09675 0.00001 -0.00014 -0.00006 -0.00020 2.09655 A18 2.14238 -0.00001 0.00009 -0.00005 0.00004 2.14241 A19 2.15343 0.00000 0.00005 -0.00012 -0.00008 2.15335 A20 2.15860 0.00001 -0.00008 0.00002 -0.00006 2.15854 A21 1.97116 0.00000 0.00004 0.00010 0.00014 1.97130 A22 2.15865 0.00000 0.00004 0.00008 0.00012 2.15877 A23 2.15335 0.00000 -0.00003 -0.00006 -0.00009 2.15325 A24 1.97119 0.00000 -0.00001 -0.00002 -0.00003 1.97116 D1 0.00049 0.00000 0.00001 0.00000 0.00001 0.00050 D2 -3.14052 0.00000 0.00002 -0.00005 -0.00003 -3.14055 D3 3.13685 0.00000 0.00007 0.00031 0.00038 3.13724 D4 -0.00415 0.00000 0.00009 0.00026 0.00035 -0.00381 D5 -3.09079 0.00000 -0.00061 -0.00317 -0.00378 -3.09457 D6 0.05756 0.00000 -0.00052 -0.00372 -0.00425 0.05332 D7 0.05577 0.00000 -0.00067 -0.00347 -0.00414 0.05164 D8 -3.07906 0.00000 -0.00058 -0.00402 -0.00460 -3.08366 D9 3.11853 0.00000 0.00024 0.00143 0.00167 3.12020 D10 -0.02358 0.00000 0.00026 0.00146 0.00172 -0.02186 D11 -0.02251 0.00000 0.00026 0.00138 0.00164 -0.02087 D12 3.11857 0.00000 0.00027 0.00141 0.00168 3.12026 D13 -3.14055 0.00000 -0.00003 -0.00002 -0.00006 -3.14061 D14 -0.00410 0.00000 0.00003 0.00026 0.00029 -0.00381 D15 0.00051 0.00000 -0.00002 0.00000 -0.00001 0.00049 D16 3.13696 0.00000 0.00005 0.00029 0.00034 3.13730 D17 0.05572 0.00000 -0.00062 -0.00347 -0.00409 0.05164 D18 -3.07923 0.00000 -0.00062 -0.00390 -0.00452 -3.08375 D19 -3.09076 0.00000 -0.00056 -0.00320 -0.00375 -3.09451 D20 0.05748 0.00000 -0.00056 -0.00363 -0.00419 0.05329 D21 -0.07868 0.00000 0.00090 0.00489 0.00580 -0.07289 D22 3.05596 0.00000 0.00081 0.00546 0.00627 3.06223 D23 3.05608 0.00000 0.00091 0.00534 0.00624 3.06232 D24 -0.09246 0.00001 0.00081 0.00591 0.00672 -0.08574 D25 3.13190 0.00001 -0.00001 0.00076 0.00074 3.13264 D26 -0.00742 0.00000 -0.00002 0.00060 0.00058 -0.00684 D27 -0.00267 0.00000 -0.00001 0.00030 0.00029 -0.00238 D28 3.14120 0.00000 -0.00002 0.00014 0.00012 3.14132 D29 -0.00763 0.00000 -0.00005 0.00057 0.00053 -0.00710 D30 3.13177 0.00001 -0.00023 0.00072 0.00048 3.13225 D31 3.14112 0.00000 0.00005 -0.00001 0.00004 3.14116 D32 -0.00267 0.00000 -0.00014 0.00013 -0.00001 -0.00268 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.013988 0.001800 NO RMS Displacement 0.004197 0.001200 NO Predicted change in Energy=-8.450462D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043168 1.177312 4.437554 2 1 0 2.155452 1.576447 5.445601 3 6 0 0.831546 0.886548 3.926481 4 1 0 -0.085280 1.036723 4.494013 5 6 0 0.702535 0.352014 2.575894 6 1 0 -0.301037 0.117179 2.225306 7 6 0 1.790534 0.162579 1.805090 8 1 0 1.709854 -0.235216 0.793500 9 6 0 3.149517 0.484394 2.274772 10 6 0 3.286156 0.970137 3.673970 11 6 0 4.477403 1.211110 4.246650 12 1 0 4.588299 1.564032 5.260786 13 1 0 5.422825 1.070944 3.743863 14 6 0 4.199931 0.342210 1.449249 15 1 0 5.217729 0.568547 1.730462 16 1 0 4.112683 -0.009525 0.432380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089989 0.000000 3 C 1.346762 2.129886 0.000000 4 H 2.133833 2.493532 1.088676 0.000000 5 C 2.438071 3.441718 1.458237 2.183726 0.000000 6 H 3.393114 4.305125 2.183728 2.457467 1.088677 7 C 2.832555 3.922437 2.438050 3.393097 1.346761 8 H 3.922431 5.012258 3.441707 4.305128 2.129897 9 C 2.526216 3.497843 2.874519 3.961567 2.468991 10 C 1.473432 2.187415 2.468980 3.470372 2.874533 11 C 2.441943 2.638638 3.674251 4.572709 4.216527 12 H 2.702768 2.439888 4.043828 4.765326 4.876145 13 H 3.451753 3.718491 4.598608 5.559057 4.915501 14 C 3.778755 4.655542 4.216516 5.302450 3.674399 15 H 4.216251 4.918909 4.915509 5.998192 4.598763 16 H 4.661854 5.610565 4.876222 5.934171 4.044066 6 7 8 9 10 6 H 0.000000 7 C 2.133848 0.000000 8 H 2.493578 1.089984 0.000000 9 C 3.470391 1.473432 2.187381 0.000000 10 C 3.961580 2.526212 3.497815 1.487404 0.000000 11 C 5.302453 3.778875 4.655688 2.485901 1.343540 12 H 5.934065 4.661909 5.610649 3.485971 2.136884 13 H 5.998190 4.216338 4.919030 2.769513 2.140187 14 C 4.572922 2.442148 2.638923 1.343531 2.485691 15 H 5.559261 3.451963 3.718753 2.140294 2.769381 16 H 4.765664 2.703022 2.440273 2.136832 3.485797 11 12 13 14 15 11 C 0.000000 12 H 1.079502 0.000000 13 H 1.079937 1.800174 0.000000 14 C 2.942352 4.021380 2.700329 0.000000 15 H 2.700402 3.721607 2.085246 1.079918 0.000000 16 H 4.021396 5.100568 3.721532 1.079514 1.800086 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 0.689945 -1.415666 -0.041625 2 1 0 0.673980 -2.504781 -0.082242 3 6 0 1.848215 -0.728651 -0.027930 4 1 0 2.815412 -1.227543 -0.057117 5 6 0 1.848323 0.728515 0.027946 6 1 0 2.815592 1.227264 0.057216 7 6 0 0.690134 1.415667 0.041606 8 1 0 0.674269 2.504776 0.082280 9 6 0 -0.620424 0.743786 -0.003268 10 6 0 -0.620523 -0.743604 0.003211 11 6 0 -1.749484 -1.470159 0.054841 12 1 0 -1.761366 -2.549584 0.059656 13 1 0 -2.738252 -1.038008 0.097821 14 6 0 -1.749501 1.470148 -0.054835 15 1 0 -2.738295 1.038072 -0.097479 16 1 0 -1.761452 2.549585 -0.059808 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2164863 2.3559329 1.3611946 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6714864331 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000031 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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(RPM6) = 0.872911095020E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0035 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 -0.000024258 0.000004132 -0.000011306 2 1 0.000001420 -0.000000108 0.000001596 3 6 0.000001090 0.000012909 0.000028406 4 1 -0.000004221 -0.000000268 0.000000180 5 6 0.000002946 -0.000012516 -0.000023707 6 1 -0.000002300 0.000000849 -0.000000620 7 6 0.000003324 -0.000002527 0.000001149 8 1 -0.000000757 0.000000836 -0.000004846 9 6 0.000028242 0.000017620 -0.000010600 10 6 0.000005074 -0.000004466 0.000061853 11 6 -0.000004837 -0.000018003 -0.000026358 12 1 0.000007888 0.000001864 -0.000002237 13 1 0.000004874 0.000015672 0.000006388 14 6 -0.000027918 -0.000012015 -0.000025246 15 1 0.000001189 -0.000000586 0.000006390 16 1 0.000008246 -0.000003393 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061853 RMS 0.000014935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032339 RMS 0.000009127 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 5 7 8 9 10 11 12 13 DE= -1.46D-07 DEPred=-8.45D-08 R= 1.72D+00 Trust test= 1.72D+00 RLast= 1.76D-02 DXMaxT set to 7.14D-01 ITU= 0 0 0 1 1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00011 0.00763 0.00952 0.01629 0.01733 Eigenvalues --- 0.02017 0.02114 0.02186 0.02411 0.02751 Eigenvalues --- 0.03039 0.03970 0.05161 0.07855 0.08117 Eigenvalues --- 0.09650 0.10440 0.10504 0.10676 0.10959 Eigenvalues --- 0.12227 0.13288 0.13808 0.13982 0.16909 Eigenvalues --- 0.21500 0.26197 0.26848 0.27101 0.27355 Eigenvalues --- 0.27774 0.28182 0.28360 0.28599 0.31334 Eigenvalues --- 0.33014 0.35882 0.43455 0.63475 0.67111 Eigenvalues --- 0.68840 0.72984 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.18459565D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.93548 -3.20493 0.33283 -0.02106 -0.04232 Iteration 1 RMS(Cart)= 0.01699701 RMS(Int)= 0.00006662 Iteration 2 RMS(Cart)= 0.00011425 RMS(Int)= 0.00001821 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05978 0.00000 0.00004 0.00001 0.00005 2.05983 R2 2.54501 0.00000 0.00004 -0.00005 0.00000 2.54501 R3 2.78438 0.00002 -0.00014 0.00016 0.00000 2.78439 R4 2.05730 0.00000 0.00004 -0.00001 0.00003 2.05732 R5 2.75567 0.00003 -0.00028 0.00015 -0.00011 2.75556 R6 2.05730 0.00000 0.00004 -0.00001 0.00003 2.05733 R7 2.54501 0.00000 0.00003 -0.00003 0.00001 2.54502 R8 2.05977 0.00000 0.00005 0.00002 0.00007 2.05984 R9 2.78438 0.00000 -0.00004 -0.00002 -0.00007 2.78431 R10 2.81079 0.00003 -0.00013 0.00005 -0.00010 2.81069 R11 2.53891 0.00000 0.00007 0.00006 0.00013 2.53904 R12 2.53892 0.00000 0.00015 -0.00008 0.00007 2.53899 R13 2.03996 0.00000 0.00001 -0.00002 -0.00001 2.03995 R14 2.04079 0.00000 -0.00004 0.00007 0.00003 2.04081 R15 2.04075 0.00000 -0.00005 0.00006 0.00001 2.04076 R16 2.03999 0.00000 0.00005 -0.00005 0.00000 2.03998 A1 2.12080 0.00000 -0.00016 -0.00003 -0.00017 2.12063 A2 2.03070 0.00000 0.00001 -0.00012 -0.00009 2.03061 A3 2.13168 0.00000 0.00015 0.00016 0.00027 2.13195 A4 2.12944 0.00000 -0.00009 0.00007 -0.00001 2.12943 A5 2.10622 0.00000 0.00002 -0.00003 -0.00003 2.10618 A6 2.04753 0.00000 0.00007 -0.00004 0.00004 2.04757 A7 2.04753 0.00000 0.00006 -0.00003 0.00003 2.04757 A8 2.10619 0.00000 0.00005 -0.00002 0.00002 2.10620 A9 2.12947 0.00000 -0.00012 0.00005 -0.00005 2.12941 A10 2.12083 0.00000 -0.00017 -0.00006 -0.00022 2.12061 A11 2.13170 0.00000 0.00023 0.00012 0.00031 2.13200 A12 2.03065 0.00000 -0.00005 -0.00006 -0.00009 2.03057 A13 2.04420 0.00000 0.00019 0.00015 0.00026 2.04447 A14 2.09685 -0.00002 -0.00029 -0.00017 -0.00043 2.09642 A15 2.14212 0.00003 0.00011 0.00003 0.00017 2.14229 A16 2.04421 -0.00001 0.00042 0.00000 0.00035 2.04456 A17 2.09655 0.00003 -0.00052 -0.00001 -0.00049 2.09606 A18 2.14241 -0.00002 0.00010 0.00001 0.00015 2.14256 A19 2.15335 0.00000 -0.00033 0.00035 0.00001 2.15336 A20 2.15854 0.00001 0.00004 -0.00001 0.00003 2.15856 A21 1.97130 -0.00001 0.00030 -0.00033 -0.00004 1.97126 A22 2.15877 -0.00001 0.00029 -0.00026 0.00004 2.15881 A23 2.15325 0.00001 -0.00020 0.00023 0.00003 2.15328 A24 1.97116 0.00000 -0.00009 0.00003 -0.00006 1.97110 D1 0.00050 0.00000 -0.00001 -0.00011 -0.00012 0.00038 D2 -3.14055 0.00000 -0.00014 -0.00013 -0.00026 -3.14081 D3 3.13724 0.00000 0.00107 0.00038 0.00145 3.13869 D4 -0.00381 0.00000 0.00094 0.00036 0.00130 -0.00251 D5 -3.09457 0.00000 -0.01100 -0.00413 -0.01514 -3.10971 D6 0.05332 0.00000 -0.01238 -0.00461 -0.01699 0.03633 D7 0.05164 0.00000 -0.01203 -0.00459 -0.01662 0.03501 D8 -3.08366 0.00000 -0.01340 -0.00507 -0.01847 -3.10213 D9 3.12020 0.00000 0.00492 0.00190 0.00682 3.12702 D10 -0.02186 0.00000 0.00503 0.00193 0.00697 -0.01489 D11 -0.02087 0.00000 0.00480 0.00189 0.00668 -0.01419 D12 3.12026 0.00000 0.00491 0.00192 0.00683 3.12708 D13 -3.14061 0.00000 -0.00014 -0.00016 -0.00030 -3.14091 D14 -0.00381 0.00000 0.00090 0.00031 0.00122 -0.00259 D15 0.00049 0.00000 -0.00002 -0.00013 -0.00015 0.00034 D16 3.13730 0.00000 0.00102 0.00035 0.00137 3.13866 D17 0.05164 0.00000 -0.01200 -0.00454 -0.01654 0.03509 D18 -3.08375 0.00000 -0.01322 -0.00516 -0.01838 -3.10213 D19 -3.09451 0.00000 -0.01101 -0.00409 -0.01510 -3.10961 D20 0.05329 0.00000 -0.01223 -0.00471 -0.01694 0.03635 D21 -0.07289 0.00000 0.01694 0.00645 0.02339 -0.04949 D22 3.06223 0.00000 0.01835 0.00694 0.02529 3.08753 D23 3.06232 0.00000 0.01820 0.00709 0.02528 3.08761 D24 -0.08574 0.00001 0.01961 0.00758 0.02718 -0.05856 D25 3.13264 0.00000 0.00242 0.00038 0.00280 3.13544 D26 -0.00684 0.00000 0.00185 -0.00002 0.00183 -0.00501 D27 -0.00238 0.00000 0.00113 -0.00027 0.00085 -0.00153 D28 3.14132 -0.00001 0.00056 -0.00067 -0.00012 3.14121 D29 -0.00710 0.00000 0.00134 0.00076 0.00210 -0.00500 D30 3.13225 0.00001 0.00161 0.00084 0.00245 3.13470 D31 3.14116 -0.00001 -0.00012 0.00026 0.00014 3.14130 D32 -0.00268 0.00001 0.00016 0.00033 0.00049 -0.00219 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.055975 0.001800 NO RMS Displacement 0.016997 0.001200 NO Predicted change in Energy=-2.643004D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043862 1.165246 4.442029 2 1 0 2.157009 1.552540 5.454618 3 6 0 0.831869 0.878420 3.929612 4 1 0 -0.084230 1.020075 4.500523 5 6 0 0.701482 0.360124 2.572903 6 1 0 -0.302864 0.133800 2.218904 7 6 0 1.789199 0.174615 1.800736 8 1 0 1.707264 -0.211393 0.784651 9 6 0 3.149552 0.483204 2.275190 10 6 0 3.285958 0.971377 3.673510 11 6 0 4.476394 1.228187 4.241051 12 1 0 4.586972 1.582912 5.254587 13 1 0 5.421438 1.100563 3.734200 14 6 0 4.201728 0.325306 1.454667 15 1 0 5.221164 0.538927 1.739883 16 1 0 4.114520 -0.028466 0.438505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090016 0.000000 3 C 1.346762 2.129807 0.000000 4 H 2.133840 2.493385 1.088689 0.000000 5 C 2.437999 3.441613 1.458181 2.183712 0.000000 6 H 3.393124 4.305072 2.183712 2.457451 1.088691 7 C 2.832426 3.922349 2.438019 3.393139 1.346769 8 H 3.922353 5.012218 3.441626 4.305075 2.129807 9 C 2.526445 3.498197 2.874885 3.962031 2.469176 10 C 1.473434 2.187378 2.469166 3.470517 2.874801 11 C 2.441631 2.637706 3.674492 4.572737 4.217370 12 H 2.702241 2.438372 4.043843 4.765032 4.876851 13 H 3.451554 3.717609 4.599095 5.559326 4.916793 14 C 3.779711 4.656886 4.217492 5.303714 3.674695 15 H 4.217715 4.920946 4.916918 5.999987 4.599285 16 H 4.662700 5.611846 4.877096 5.935396 4.044192 6 7 8 9 10 6 H 0.000000 7 C 2.133837 0.000000 8 H 2.493363 1.090020 0.000000 9 C 3.470509 1.473396 2.187320 0.000000 10 C 3.961951 2.526341 3.498103 1.487352 0.000000 11 C 5.303590 3.779705 4.656949 2.485984 1.343574 12 H 5.935132 4.662609 5.611824 3.486020 2.136917 13 H 5.999866 4.217680 4.920992 2.769712 2.140245 14 C 4.572973 2.441877 2.638052 1.343601 2.485821 15 H 5.559539 3.451783 3.717921 2.140381 2.769648 16 H 4.765441 2.702597 2.438885 2.136909 3.485894 11 12 13 14 15 11 C 0.000000 12 H 1.079496 0.000000 13 H 1.079951 1.800157 0.000000 14 C 2.941865 4.021116 2.699072 0.000000 15 H 2.699186 3.720920 2.081549 1.079922 0.000000 16 H 4.021130 5.100430 3.720799 1.079512 1.800050 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 0.690353 -1.415884 -0.028321 2 1 0 0.674661 -2.505437 -0.055915 3 6 0 1.848604 -0.728762 -0.019020 4 1 0 2.815878 -1.227991 -0.038889 5 6 0 1.848544 0.728922 0.019028 6 1 0 2.815780 1.228227 0.038949 7 6 0 0.690245 1.415975 0.028338 8 1 0 0.674503 2.505530 0.056025 9 6 0 -0.620497 0.743726 -0.002199 10 6 0 -0.620427 -0.743620 0.002124 11 6 0 -1.749783 -1.470607 0.037321 12 1 0 -1.761394 -2.550035 0.040534 13 1 0 -2.739220 -1.038836 0.067018 14 6 0 -1.750143 1.470310 -0.037389 15 1 0 -2.739518 1.038428 -0.066479 16 1 0 -1.762068 2.549751 -0.040526 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2171456 2.3559552 1.3606154 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6693380506 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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(RPM6) = 0.872907425079E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 1.0035 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 -0.000033346 0.000015087 -0.000014439 2 1 0.000000302 0.000000005 -0.000002227 3 6 0.000005411 0.000010441 0.000032444 4 1 0.000001108 -0.000002278 -0.000001836 5 6 0.000005295 -0.000012590 -0.000036045 6 1 0.000001971 0.000002104 0.000001831 7 6 -0.000026696 -0.000014751 -0.000009601 8 1 -0.000000433 0.000001416 0.000000940 9 6 0.000057902 0.000016586 -0.000059788 10 6 0.000005528 0.000004167 0.000099232 11 6 0.000013852 -0.000043141 -0.000034685 12 1 0.000008428 0.000006114 -0.000001843 13 1 0.000001413 0.000026422 0.000001491 14 6 -0.000043740 -0.000022833 0.000016611 15 1 -0.000000388 0.000006175 0.000009927 16 1 0.000003393 0.000007077 -0.000002014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099232 RMS 0.000024731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060406 RMS 0.000014252 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 5 7 8 9 10 11 12 13 14 DE= -3.67D-07 DEPred=-2.64D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 7.10D-02 DXMaxT set to 7.14D-01 ITU= 0 0 0 0 1 1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00006 0.00763 0.00951 0.01658 0.01735 Eigenvalues --- 0.02035 0.02111 0.02185 0.02432 0.02759 Eigenvalues --- 0.03039 0.04035 0.05092 0.07777 0.08126 Eigenvalues --- 0.09643 0.10440 0.10506 0.10692 0.10875 Eigenvalues --- 0.12202 0.13281 0.13659 0.13893 0.17411 Eigenvalues --- 0.22010 0.26210 0.26932 0.27114 0.27372 Eigenvalues --- 0.27810 0.28176 0.28374 0.28591 0.31402 Eigenvalues --- 0.33308 0.35968 0.40499 0.63481 0.67273 Eigenvalues --- 0.69422 0.73639 Eigenvalue 1 is 6.49D-05 Eigenvector: D24 D22 D23 D21 D8 1 -0.38343 -0.35614 -0.35597 -0.32868 0.25960 D18 D6 D20 D7 D17 1 0.25918 0.23915 0.23902 0.23289 0.23263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.51352179D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.82014 -0.88074 -1.39504 1.30648 0.14916 Iteration 1 RMS(Cart)= 0.01297829 RMS(Int)= 0.00004107 Iteration 2 RMS(Cart)= 0.00006677 RMS(Int)= 0.00001593 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05983 0.00000 0.00004 -0.00002 0.00002 2.05986 R2 2.54501 0.00000 -0.00001 -0.00001 -0.00001 2.54500 R3 2.78439 0.00002 -0.00004 0.00002 -0.00002 2.78436 R4 2.05732 0.00000 0.00001 -0.00001 0.00000 2.05732 R5 2.75556 0.00003 0.00002 -0.00001 0.00002 2.75559 R6 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 R7 2.54502 -0.00001 -0.00002 -0.00002 -0.00003 2.54500 R8 2.05984 0.00000 0.00004 -0.00002 0.00002 2.05986 R9 2.78431 0.00002 -0.00001 0.00006 0.00005 2.78437 R10 2.81069 0.00005 0.00008 0.00011 0.00017 2.81086 R11 2.53904 -0.00005 0.00002 -0.00005 -0.00003 2.53901 R12 2.53899 0.00000 0.00007 -0.00006 0.00001 2.53900 R13 2.03995 0.00000 0.00002 0.00000 0.00002 2.03997 R14 2.04081 0.00000 -0.00004 0.00004 0.00000 2.04081 R15 2.04076 0.00000 0.00005 -0.00001 0.00004 2.04080 R16 2.03998 0.00000 -0.00001 0.00001 -0.00001 2.03998 A1 2.12063 0.00000 -0.00014 0.00003 -0.00009 2.12054 A2 2.03061 0.00000 -0.00009 0.00000 -0.00007 2.03054 A3 2.13195 0.00000 0.00023 -0.00002 0.00016 2.13211 A4 2.12943 0.00000 0.00000 -0.00001 0.00000 2.12943 A5 2.10618 0.00001 0.00002 0.00002 0.00003 2.10621 A6 2.04757 0.00000 -0.00002 -0.00001 -0.00003 2.04754 A7 2.04757 0.00000 -0.00001 -0.00002 -0.00003 2.04754 A8 2.10620 0.00000 -0.00001 0.00004 0.00001 2.10622 A9 2.12941 0.00000 0.00003 -0.00002 0.00001 2.12943 A10 2.12061 0.00000 -0.00012 0.00003 -0.00007 2.12054 A11 2.13200 -0.00001 0.00015 0.00000 0.00011 2.13212 A12 2.03057 0.00000 -0.00003 -0.00003 -0.00004 2.03053 A13 2.04447 0.00001 0.00027 -0.00003 0.00017 2.04464 A14 2.09642 0.00000 -0.00032 0.00007 -0.00022 2.09620 A15 2.14229 -0.00001 0.00005 -0.00003 0.00005 2.14234 A16 2.04456 -0.00001 0.00011 0.00005 0.00010 2.04465 A17 2.09606 0.00006 0.00006 0.00002 0.00011 2.09617 A18 2.14256 -0.00005 -0.00016 -0.00007 -0.00020 2.14236 A19 2.15336 0.00000 -0.00006 0.00008 0.00002 2.15338 A20 2.15856 0.00001 0.00018 -0.00004 0.00013 2.15870 A21 1.97126 -0.00001 -0.00012 -0.00003 -0.00015 1.97110 A22 2.15881 -0.00002 -0.00010 0.00005 -0.00006 2.15875 A23 2.15328 0.00001 0.00010 -0.00004 0.00007 2.15335 A24 1.97110 0.00000 0.00000 -0.00001 -0.00001 1.97109 D1 0.00038 0.00000 -0.00013 -0.00002 -0.00015 0.00023 D2 -3.14081 0.00000 -0.00028 -0.00003 -0.00031 -3.14112 D3 3.13869 0.00000 0.00097 0.00006 0.00103 3.13971 D4 -0.00251 0.00000 0.00082 0.00005 0.00086 -0.00164 D5 -3.10971 0.00000 -0.01042 -0.00082 -0.01124 -3.12094 D6 0.03633 0.00000 -0.01223 -0.00081 -0.01304 0.02329 D7 0.03501 0.00001 -0.01146 -0.00090 -0.01236 0.02266 D8 -3.10213 0.00000 -0.01327 -0.00089 -0.01416 -3.11629 D9 3.12702 0.00000 0.00478 0.00040 0.00518 3.13220 D10 -0.01489 0.00000 0.00488 0.00040 0.00528 -0.00962 D11 -0.01419 0.00000 0.00463 0.00039 0.00502 -0.00916 D12 3.12708 0.00000 0.00473 0.00039 0.00512 3.13220 D13 -3.14091 0.00000 -0.00020 -0.00001 -0.00021 -3.14112 D14 -0.00259 0.00000 0.00085 0.00006 0.00091 -0.00168 D15 0.00034 0.00000 -0.00010 -0.00001 -0.00011 0.00023 D16 3.13866 0.00000 0.00095 0.00006 0.00101 3.13968 D17 0.03509 0.00000 -0.01149 -0.00091 -0.01240 0.02269 D18 -3.10213 0.00000 -0.01298 -0.00111 -0.01410 -3.11623 D19 -3.10961 0.00000 -0.01049 -0.00084 -0.01133 -3.12094 D20 0.03635 0.00000 -0.01198 -0.00105 -0.01303 0.02332 D21 -0.04949 -0.00001 0.01620 0.00128 0.01748 -0.03201 D22 3.08753 0.00000 0.01807 0.00127 0.01934 3.10687 D23 3.08761 0.00000 0.01774 0.00149 0.01923 3.10683 D24 -0.05856 0.00001 0.01961 0.00148 0.02109 -0.03747 D25 3.13544 0.00000 0.00232 -0.00005 0.00226 3.13771 D26 -0.00501 0.00001 0.00161 0.00039 0.00200 -0.00301 D27 -0.00153 0.00000 0.00074 -0.00027 0.00047 -0.00106 D28 3.14121 0.00000 0.00003 0.00018 0.00020 3.14141 D29 -0.00500 0.00000 0.00216 -0.00016 0.00199 -0.00301 D30 3.13470 0.00003 0.00289 0.00005 0.00294 3.13764 D31 3.14130 -0.00001 0.00024 -0.00016 0.00008 3.14138 D32 -0.00219 0.00002 0.00097 0.00006 0.00103 -0.00116 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.043553 0.001800 NO RMS Displacement 0.012978 0.001200 NO Predicted change in Energy=-8.760962D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044373 1.156042 4.445416 2 1 0 2.158132 1.534397 5.461324 3 6 0 0.832148 0.872221 3.931892 4 1 0 -0.083438 1.007418 4.505188 5 6 0 0.700737 0.366292 2.570608 6 1 0 -0.304188 0.146513 2.214144 7 6 0 1.788229 0.183751 1.797438 8 1 0 1.705463 -0.193239 0.778031 9 6 0 3.149566 0.482300 2.275565 10 6 0 3.285808 0.972160 3.673407 11 6 0 4.475650 1.240984 4.236629 12 1 0 4.586336 1.596968 5.249721 13 1 0 5.420115 1.123611 3.726236 14 6 0 4.202980 0.312350 1.459074 15 1 0 5.223503 0.516233 1.747596 16 1 0 4.115900 -0.042568 0.443304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090029 0.000000 3 C 1.346755 2.129759 0.000000 4 H 2.133832 2.493299 1.088689 0.000000 5 C 2.438025 3.441614 1.458193 2.183706 0.000000 6 H 3.393149 4.305046 2.183705 2.457391 1.088689 7 C 2.832445 3.922389 2.438027 3.393150 1.346755 8 H 3.922388 5.012272 3.441617 4.305048 2.129761 9 C 2.526585 3.498415 2.875045 3.962232 2.469265 10 C 1.473421 2.187329 2.469261 3.470579 2.875035 11 C 2.441703 2.637585 3.674773 4.572959 4.217900 12 H 2.702388 2.438209 4.044238 4.765363 4.877508 13 H 3.451653 3.717500 4.599449 5.559619 4.917472 14 C 3.780164 4.657553 4.217914 5.304272 3.674795 15 H 4.218348 4.921883 4.917507 6.000766 4.599483 16 H 4.663131 5.612504 4.877512 5.935976 4.044246 6 7 8 9 10 6 H 0.000000 7 C 2.133832 0.000000 8 H 2.493301 1.090029 0.000000 9 C 3.470582 1.473423 2.187325 0.000000 10 C 3.962222 2.526577 3.498406 1.487443 0.000000 11 C 5.304259 3.780163 4.657557 2.485936 1.343581 12 H 5.935972 4.663137 5.612511 3.486029 2.136943 13 H 6.000732 4.218317 4.921854 2.769679 2.140326 14 C 4.572985 2.441731 2.637619 1.343585 2.485925 15 H 5.559651 3.451686 3.717528 2.140355 2.769708 16 H 4.765376 2.702398 2.438227 2.136930 3.486014 11 12 13 14 15 11 C 0.000000 12 H 1.079505 0.000000 13 H 1.079951 1.800073 0.000000 14 C 2.941347 4.020722 2.698070 0.000000 15 H 2.698117 3.720061 2.079082 1.079944 0.000000 16 H 4.020727 5.100101 3.720025 1.079509 1.800061 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 0.690487 -1.416100 -0.018219 2 1 0 0.674882 -2.505872 -0.036022 3 6 0 1.848755 -0.728984 -0.012259 4 1 0 2.816038 -1.228424 -0.025100 5 6 0 1.848747 0.729004 0.012246 6 1 0 2.816026 1.228455 0.025058 7 6 0 0.690473 1.416111 0.018242 8 1 0 0.674856 2.505882 0.036045 9 6 0 -0.620436 0.743723 -0.001436 10 6 0 -0.620424 -0.743718 0.001455 11 6 0 -1.750245 -1.470495 0.024020 12 1 0 -1.762136 -2.549932 0.026148 13 1 0 -2.739927 -1.038671 0.042747 14 6 0 -1.750288 1.470460 -0.024041 15 1 0 -2.739971 1.038654 -0.042716 16 1 0 -1.762179 2.549901 -0.026199 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2176071 2.3558458 1.3603042 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6675116834 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000001 0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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(RPM6) = 0.872905549114E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0035 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 -0.000010207 0.000000927 0.000000754 2 1 0.000000730 -0.000000948 -0.000001844 3 6 0.000004210 0.000002490 0.000006616 4 1 0.000001117 -0.000000566 -0.000000896 5 6 0.000003077 -0.000002650 -0.000007523 6 1 0.000001359 0.000000138 0.000000768 7 6 -0.000006297 0.000000940 -0.000001358 8 1 0.000000690 0.000000257 0.000001796 9 6 0.000008029 -0.000000464 -0.000006682 10 6 0.000003392 0.000003040 0.000009035 11 6 0.000001841 -0.000005184 -0.000004532 12 1 0.000001681 0.000000373 -0.000001225 13 1 -0.000002159 0.000001896 -0.000002029 14 6 -0.000008440 -0.000002442 0.000000853 15 1 -0.000001905 0.000001683 0.000005318 16 1 0.000002881 0.000000507 0.000000949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010207 RMS 0.000003829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014170 RMS 0.000003825 Search for a local minimum. Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 5 7 8 9 10 11 12 13 14 15 DE= -1.88D-07 DEPred=-8.76D-08 R= 2.14D+00 Trust test= 2.14D+00 RLast= 5.41D-02 DXMaxT set to 7.14D-01 ITU= 0 0 0 0 0 1 1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00004 0.00762 0.00951 0.01668 0.01704 Eigenvalues --- 0.02027 0.02105 0.02196 0.02346 0.02754 Eigenvalues --- 0.03044 0.04051 0.05056 0.07702 0.08159 Eigenvalues --- 0.09610 0.10441 0.10498 0.10654 0.10799 Eigenvalues --- 0.12303 0.13278 0.13704 0.13879 0.17157 Eigenvalues --- 0.19733 0.26252 0.26734 0.27121 0.27340 Eigenvalues --- 0.27758 0.28031 0.28381 0.28577 0.31255 Eigenvalues --- 0.33221 0.36313 0.37877 0.63469 0.67429 Eigenvalues --- 0.69910 0.72662 Eigenvalue 1 is 4.11D-05 Eigenvector: D24 D22 D23 D21 D8 1 -0.38559 -0.35665 -0.35604 -0.32710 0.26018 D18 D6 D20 D17 D7 1 0.25998 0.23965 0.23927 0.23184 0.23145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.06857740D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.46289 -0.28603 -0.33260 0.47306 -0.31732 Iteration 1 RMS(Cart)= 0.00901764 RMS(Int)= 0.00002320 Iteration 2 RMS(Cart)= 0.00003218 RMS(Int)= 0.00001450 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05986 0.00000 0.00002 -0.00001 0.00001 2.05986 R2 2.54500 0.00000 -0.00001 0.00000 0.00000 2.54500 R3 2.78436 0.00000 0.00001 -0.00002 -0.00002 2.78435 R4 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R5 2.75559 0.00001 -0.00001 -0.00001 0.00000 2.75558 R6 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R7 2.54500 0.00000 -0.00001 0.00000 0.00000 2.54500 R8 2.05986 0.00000 0.00002 -0.00001 0.00001 2.05986 R9 2.78437 0.00000 0.00001 -0.00002 -0.00002 2.78435 R10 2.81086 0.00000 0.00004 -0.00002 0.00000 2.81086 R11 2.53901 -0.00001 0.00002 0.00000 0.00002 2.53903 R12 2.53900 0.00000 0.00002 0.00000 0.00002 2.53902 R13 2.03997 0.00000 -0.00001 0.00000 -0.00001 2.03996 R14 2.04081 0.00000 0.00002 -0.00001 0.00001 2.04082 R15 2.04080 0.00000 0.00002 0.00001 0.00003 2.04083 R16 2.03998 0.00000 0.00000 -0.00002 -0.00002 2.03995 A1 2.12054 0.00000 -0.00007 0.00002 -0.00003 2.12050 A2 2.03054 0.00000 -0.00004 0.00000 -0.00002 2.03051 A3 2.13211 0.00000 0.00011 -0.00002 0.00006 2.13217 A4 2.12943 0.00000 0.00000 -0.00001 0.00000 2.12942 A5 2.10621 0.00000 0.00001 0.00001 0.00000 2.10622 A6 2.04754 0.00000 0.00000 0.00000 0.00000 2.04755 A7 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A8 2.10622 0.00000 0.00001 0.00001 0.00000 2.10622 A9 2.12943 0.00000 0.00000 0.00000 0.00000 2.12942 A10 2.12054 0.00000 -0.00007 0.00001 -0.00004 2.12050 A11 2.13212 0.00000 0.00011 -0.00001 0.00006 2.13217 A12 2.03053 0.00000 -0.00004 0.00000 -0.00002 2.03051 A13 2.04464 0.00000 0.00012 0.00001 0.00008 2.04472 A14 2.09620 0.00001 -0.00014 0.00004 -0.00007 2.09613 A15 2.14234 -0.00001 0.00002 -0.00005 -0.00001 2.14233 A16 2.04465 0.00000 0.00011 0.00002 0.00007 2.04472 A17 2.09617 0.00001 -0.00010 0.00003 -0.00003 2.09613 A18 2.14236 -0.00001 -0.00001 -0.00005 -0.00003 2.14233 A19 2.15338 0.00000 0.00006 -0.00003 0.00003 2.15341 A20 2.15870 0.00000 0.00001 -0.00004 -0.00003 2.15867 A21 1.97110 0.00000 -0.00007 0.00007 0.00000 1.97111 A22 2.15875 -0.00001 -0.00002 -0.00009 -0.00010 2.15864 A23 2.15335 0.00001 0.00003 0.00006 0.00009 2.15344 A24 1.97109 0.00000 -0.00001 0.00002 0.00001 1.97110 D1 0.00023 0.00000 -0.00009 0.00000 -0.00009 0.00014 D2 -3.14112 0.00000 -0.00018 0.00000 -0.00019 -3.14131 D3 3.13971 0.00000 0.00072 0.00000 0.00072 3.14043 D4 -0.00164 0.00000 0.00063 0.00000 0.00062 -0.00102 D5 -3.12094 0.00000 -0.00775 -0.00021 -0.00795 -3.12890 D6 0.02329 0.00000 -0.00878 -0.00023 -0.00900 0.01428 D7 0.02266 0.00000 -0.00852 -0.00020 -0.00872 0.01394 D8 -3.11629 0.00000 -0.00955 -0.00022 -0.00977 -3.12607 D9 3.13220 0.00000 0.00353 0.00009 0.00362 3.13582 D10 -0.00962 0.00000 0.00361 0.00010 0.00371 -0.00591 D11 -0.00916 0.00000 0.00345 0.00009 0.00353 -0.00563 D12 3.13220 0.00000 0.00352 0.00010 0.00362 3.13582 D13 -3.14112 0.00000 -0.00017 -0.00002 -0.00018 -3.14130 D14 -0.00168 0.00000 0.00062 0.00004 0.00066 -0.00102 D15 0.00023 0.00000 -0.00009 -0.00001 -0.00009 0.00014 D16 3.13968 0.00000 0.00070 0.00005 0.00075 3.14042 D17 0.02269 0.00000 -0.00851 -0.00024 -0.00875 0.01394 D18 -3.11623 0.00000 -0.00953 -0.00026 -0.00979 -3.12602 D19 -3.12094 0.00000 -0.00776 -0.00019 -0.00796 -3.12890 D20 0.02332 0.00000 -0.00878 -0.00021 -0.00899 0.01433 D21 -0.03201 0.00000 0.01202 0.00032 0.01234 -0.01967 D22 3.10687 0.00000 0.01308 0.00034 0.01342 3.12029 D23 3.10683 0.00000 0.01307 0.00033 0.01340 3.12023 D24 -0.03747 0.00000 0.01413 0.00035 0.01448 -0.02299 D25 3.13771 0.00000 0.00143 0.00008 0.00150 3.13921 D26 -0.00301 0.00000 0.00115 -0.00003 0.00112 -0.00189 D27 -0.00106 0.00000 0.00035 0.00006 0.00041 -0.00065 D28 3.14141 0.00000 0.00007 -0.00005 0.00002 3.14144 D29 -0.00301 0.00000 0.00122 -0.00005 0.00117 -0.00184 D30 3.13764 0.00000 0.00159 -0.00002 0.00157 3.13922 D31 3.14138 0.00000 0.00013 -0.00007 0.00005 3.14143 D32 -0.00116 0.00000 0.00050 -0.00004 0.00046 -0.00070 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.029712 0.001800 NO RMS Displacement 0.009018 0.001200 NO Predicted change in Energy=-3.803069D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044817 1.149638 4.447702 2 1 0 2.159071 1.521709 5.465877 3 6 0 0.832416 0.867886 3.933461 4 1 0 -0.082787 0.998518 4.508424 5 6 0 0.700273 0.370618 2.569061 6 1 0 -0.305046 0.155396 2.210932 7 6 0 1.787597 0.190162 1.795170 8 1 0 1.704261 -0.180544 0.773503 9 6 0 3.149571 0.481667 2.275790 10 6 0 3.285711 0.972782 3.673203 11 6 0 4.475018 1.249936 4.233537 12 1 0 4.585693 1.606865 5.246293 13 1 0 5.419015 1.139334 3.720758 14 6 0 4.203808 0.303389 1.462127 15 1 0 5.224983 0.500567 1.753044 16 1 0 4.116916 -0.052488 0.446689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090033 0.000000 3 C 1.346754 2.129742 0.000000 4 H 2.133828 2.493265 1.088688 0.000000 5 C 2.438024 3.441605 1.458192 2.183705 0.000000 6 H 3.393157 4.305038 2.183705 2.457381 1.088689 7 C 2.832434 3.922385 2.438026 3.393158 1.346754 8 H 3.922385 5.012275 3.441606 4.305039 2.129742 9 C 2.526632 3.498490 2.875108 3.962313 2.469292 10 C 1.473413 2.187309 2.469291 3.470596 2.875104 11 C 2.441680 2.637448 3.674855 4.573003 4.218102 12 H 2.702379 2.438024 4.044342 4.765421 4.877742 13 H 3.451632 3.717376 4.599545 5.559682 4.917708 14 C 3.780349 4.657819 4.218108 5.304529 3.674859 15 H 4.218522 4.922162 4.917701 6.001041 4.599541 16 H 4.663347 5.612799 4.877767 5.936313 4.044371 6 7 8 9 10 6 H 0.000000 7 C 2.133829 0.000000 8 H 2.493266 1.090033 0.000000 9 C 3.470596 1.473412 2.187307 0.000000 10 C 3.962310 2.526628 3.498487 1.487444 0.000000 11 C 5.304523 3.780342 4.657811 2.485924 1.343591 12 H 5.936287 4.663329 5.612783 3.486030 2.136966 13 H 6.001048 4.218531 4.922173 2.769626 2.140323 14 C 4.573006 2.441682 2.637448 1.343595 2.485930 15 H 5.559679 3.451629 3.717378 2.140317 2.769615 16 H 4.765451 2.702408 2.438055 2.136982 3.486040 11 12 13 14 15 11 C 0.000000 12 H 1.079501 0.000000 13 H 1.079957 1.800075 0.000000 14 C 2.941126 4.020547 2.697581 0.000000 15 H 2.697563 3.719593 2.077875 1.079958 0.000000 16 H 4.020543 5.099942 3.719600 1.079497 1.800069 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 0.690557 -1.416170 -0.011188 2 1 0 0.674990 -2.506037 -0.022125 3 6 0 1.848829 -0.729048 -0.007529 4 1 0 2.816119 -1.228579 -0.015417 5 6 0 1.848821 0.729066 0.007520 6 1 0 2.816105 1.228608 0.015391 7 6 0 0.690540 1.416176 0.011196 8 1 0 0.674963 2.506042 0.022130 9 6 0 -0.620413 0.743719 -0.000882 10 6 0 -0.620404 -0.743724 0.000908 11 6 0 -1.750381 -1.470496 0.014752 12 1 0 -1.762340 -2.549930 0.016045 13 1 0 -2.740162 -1.038629 0.026217 14 6 0 -1.750400 1.470482 -0.014768 15 1 0 -2.740170 1.038585 -0.026229 16 1 0 -1.762398 2.549911 -0.016064 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178437 2.3558208 1.3601810 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6672919726 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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(RPM6) = 0.872905053646E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 1.0035 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 -0.000008864 -0.000000319 0.000004296 2 1 0.000000272 -0.000000674 -0.000001424 3 6 0.000002963 0.000000303 0.000000282 4 1 0.000000789 -0.000000227 -0.000000892 5 6 0.000003174 -0.000000192 -0.000001344 6 1 0.000001040 0.000000280 0.000000682 7 6 -0.000010200 -0.000001628 -0.000002190 8 1 0.000000393 0.000000534 0.000001338 9 6 0.000008106 -0.000003459 -0.000012898 10 6 0.000007746 0.000006148 0.000006112 11 6 -0.000000944 -0.000001927 -0.000005700 12 1 0.000000351 -0.000000778 -0.000000396 13 1 -0.000001271 0.000000151 0.000000417 14 6 -0.000000520 0.000000191 0.000013241 15 1 -0.000001276 0.000000289 -0.000000964 16 1 -0.000001759 0.000001310 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013241 RMS 0.000004183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010123 RMS 0.000002475 Search for a local minimum. Step number 16 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 5 7 8 9 10 11 12 13 14 15 16 DE= -4.95D-08 DEPred=-3.80D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.76D-02 DXMaxT set to 7.14D-01 ITU= 0 0 0 0 0 0 1 1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00002 0.00762 0.00951 0.01625 0.01711 Eigenvalues --- 0.01999 0.02105 0.02196 0.02326 0.02749 Eigenvalues --- 0.03045 0.04114 0.05167 0.07708 0.08116 Eigenvalues --- 0.09597 0.10438 0.10484 0.10642 0.11053 Eigenvalues --- 0.12159 0.13288 0.13735 0.13883 0.16729 Eigenvalues --- 0.19212 0.26254 0.26593 0.27111 0.27321 Eigenvalues --- 0.27780 0.28031 0.28359 0.28579 0.31299 Eigenvalues --- 0.33210 0.36169 0.37834 0.63470 0.67352 Eigenvalues --- 0.69550 0.72599 Eigenvalue 1 is 2.22D-05 Eigenvector: D24 D23 D22 D21 D18 1 -0.38424 -0.35650 -0.35588 -0.32814 0.26006 D8 D20 D6 D17 D7 1 0.25933 0.23944 0.23871 0.23249 0.23235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.93632660D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.10245 0.05533 -0.11417 0.09394 -0.13754 Iteration 1 RMS(Cart)= 0.00449655 RMS(Int)= 0.00001055 Iteration 2 RMS(Cart)= 0.00000799 RMS(Int)= 0.00000955 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05986 0.00000 0.00001 -0.00001 0.00000 2.05986 R2 2.54500 0.00000 0.00000 -0.00001 0.00000 2.54499 R3 2.78435 0.00000 -0.00001 0.00002 0.00001 2.78436 R4 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R5 2.75558 0.00000 -0.00002 0.00000 -0.00001 2.75557 R6 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R7 2.54500 0.00000 0.00000 -0.00001 0.00000 2.54499 R8 2.05986 0.00000 0.00001 -0.00001 0.00000 2.05986 R9 2.78435 0.00001 0.00000 0.00001 0.00001 2.78435 R10 2.81086 0.00000 0.00001 0.00001 0.00002 2.81088 R11 2.53903 -0.00001 0.00001 -0.00001 0.00000 2.53903 R12 2.53902 0.00000 0.00002 -0.00001 0.00000 2.53902 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.04083 0.00000 0.00001 -0.00001 0.00000 2.04082 R16 2.03995 0.00000 0.00000 0.00001 0.00000 2.03996 A1 2.12050 0.00000 -0.00003 0.00001 -0.00001 2.12050 A2 2.03051 0.00000 -0.00002 0.00000 -0.00001 2.03050 A3 2.13217 0.00000 0.00005 -0.00001 0.00002 2.13219 A4 2.12942 0.00000 -0.00001 0.00000 0.00000 2.12942 A5 2.10622 0.00000 0.00000 0.00001 0.00001 2.10622 A6 2.04755 0.00000 0.00000 -0.00001 0.00000 2.04754 A7 2.04754 0.00000 0.00000 -0.00001 0.00000 2.04754 A8 2.10622 0.00000 0.00001 0.00001 0.00001 2.10622 A9 2.12942 0.00000 -0.00001 0.00000 0.00000 2.12942 A10 2.12050 0.00000 -0.00003 0.00002 0.00000 2.12050 A11 2.13217 0.00000 0.00005 -0.00001 0.00001 2.13218 A12 2.03051 0.00000 -0.00001 0.00000 -0.00001 2.03050 A13 2.04472 0.00000 0.00005 0.00001 0.00003 2.04474 A14 2.09613 0.00001 -0.00008 0.00004 -0.00002 2.09611 A15 2.14233 -0.00001 0.00003 -0.00005 -0.00001 2.14233 A16 2.04472 0.00000 0.00006 -0.00001 0.00002 2.04474 A17 2.09613 0.00001 -0.00004 0.00001 -0.00001 2.09612 A18 2.14233 -0.00001 -0.00002 0.00000 -0.00001 2.14233 A19 2.15341 0.00000 0.00000 0.00001 0.00001 2.15342 A20 2.15867 0.00000 0.00001 0.00000 0.00001 2.15867 A21 1.97111 0.00000 -0.00001 -0.00001 -0.00002 1.97109 A22 2.15864 0.00000 0.00000 0.00002 0.00002 2.15867 A23 2.15344 0.00000 0.00001 -0.00003 -0.00002 2.15342 A24 1.97110 0.00000 -0.00001 0.00001 0.00000 1.97110 D1 0.00014 0.00000 -0.00004 -0.00001 -0.00005 0.00009 D2 -3.14131 0.00000 -0.00008 -0.00001 -0.00009 -3.14140 D3 3.14043 0.00000 0.00035 0.00001 0.00037 3.14079 D4 -0.00102 0.00000 0.00030 0.00002 0.00032 -0.00070 D5 -3.12890 0.00000 -0.00377 -0.00021 -0.00398 -3.13288 D6 0.01428 0.00000 -0.00430 -0.00017 -0.00447 0.00981 D7 0.01394 0.00000 -0.00414 -0.00023 -0.00437 0.00957 D8 -3.12607 0.00000 -0.00467 -0.00019 -0.00486 -3.13093 D9 3.13582 0.00000 0.00172 0.00009 0.00181 3.13763 D10 -0.00591 0.00000 0.00175 0.00010 0.00185 -0.00406 D11 -0.00563 0.00000 0.00167 0.00010 0.00177 -0.00387 D12 3.13582 0.00000 0.00171 0.00010 0.00181 3.13763 D13 -3.14130 0.00000 -0.00007 -0.00002 -0.00009 -3.14140 D14 -0.00102 0.00000 0.00030 0.00001 0.00032 -0.00070 D15 0.00014 0.00000 -0.00004 -0.00001 -0.00004 0.00010 D16 3.14042 0.00000 0.00034 0.00002 0.00037 3.14079 D17 0.01394 0.00000 -0.00414 -0.00023 -0.00437 0.00957 D18 -3.12602 0.00000 -0.00465 -0.00025 -0.00490 -3.13092 D19 -3.12890 0.00000 -0.00378 -0.00020 -0.00398 -3.13288 D20 0.01433 0.00000 -0.00429 -0.00022 -0.00451 0.00982 D21 -0.01967 0.00000 0.00584 0.00033 0.00617 -0.01351 D22 3.12029 0.00000 0.00639 0.00028 0.00667 3.12696 D23 3.12023 0.00000 0.00637 0.00035 0.00671 3.12695 D24 -0.02299 0.00000 0.00692 0.00030 0.00722 -0.01577 D25 3.13921 0.00000 0.00074 0.00000 0.00074 3.13995 D26 -0.00189 0.00000 0.00059 0.00004 0.00063 -0.00125 D27 -0.00065 0.00000 0.00019 -0.00001 0.00018 -0.00047 D28 3.14144 0.00000 0.00005 0.00003 0.00007 3.14151 D29 -0.00184 0.00000 0.00060 -0.00003 0.00057 -0.00127 D30 3.13922 0.00000 0.00080 -0.00004 0.00075 3.13997 D31 3.14143 0.00000 0.00003 0.00002 0.00005 3.14148 D32 -0.00070 0.00000 0.00023 0.00000 0.00023 -0.00046 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.014821 0.001800 NO RMS Displacement 0.004497 0.001200 NO Predicted change in Energy=-1.335504D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045051 1.146445 4.448833 2 1 0 2.159552 1.515374 5.468123 3 6 0 0.832568 0.865719 3.934226 4 1 0 -0.082447 0.994063 4.510001 5 6 0 0.700064 0.372779 2.568297 6 1 0 -0.305450 0.159836 2.209355 7 6 0 1.787301 0.193358 1.794044 8 1 0 1.703691 -0.174207 0.771265 9 6 0 3.149587 0.481356 2.275899 10 6 0 3.285677 0.973112 3.673101 11 6 0 4.474684 1.254409 4.232005 12 1 0 4.585338 1.611801 5.244598 13 1 0 5.418441 1.147176 3.718067 14 6 0 4.204213 0.298904 1.463667 15 1 0 5.225707 0.492727 1.755710 16 1 0 4.117338 -0.057417 0.448381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090033 0.000000 3 C 1.346752 2.129737 0.000000 4 H 2.133825 2.493256 1.088688 0.000000 5 C 2.438024 3.441601 1.458187 2.183697 0.000000 6 H 3.393156 4.305030 2.183698 2.457364 1.088688 7 C 2.832439 3.922391 2.438024 3.393156 1.346752 8 H 3.922391 5.012281 3.441601 4.305031 2.129737 9 C 2.526655 3.498522 2.875128 3.962339 2.469301 10 C 1.473417 2.187306 2.469304 3.470606 2.875132 11 C 2.441678 2.637409 3.674883 4.573020 4.218169 12 H 2.702380 2.437970 4.044378 4.765444 4.877819 13 H 3.451635 3.717341 4.599584 5.559710 4.917798 14 C 3.780413 4.657908 4.218167 5.304607 3.674877 15 H 4.218629 4.922309 4.917797 6.001163 4.599579 16 H 4.663397 5.612879 4.877808 5.936377 4.044363 6 7 8 9 10 6 H 0.000000 7 C 2.133826 0.000000 8 H 2.493257 1.090033 0.000000 9 C 3.470603 1.473415 2.187305 0.000000 10 C 3.962343 2.526658 3.498524 1.487453 0.000000 11 C 5.304610 3.780411 4.657903 2.485929 1.343592 12 H 5.936389 4.663402 5.612880 3.486038 2.136971 13 H 6.001164 4.218626 4.922302 2.769632 2.140327 14 C 4.573013 2.441670 2.637398 1.343594 2.485933 15 H 5.559704 3.451627 3.717329 2.140327 2.769634 16 H 4.765425 2.702364 2.437947 2.136971 3.486040 11 12 13 14 15 11 C 0.000000 12 H 1.079500 0.000000 13 H 1.079957 1.800066 0.000000 14 C 2.941061 4.020497 2.697449 0.000000 15 H 2.697449 3.719508 2.077569 1.079957 0.000000 16 H 4.020497 5.099904 3.719511 1.079499 1.800070 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 0.690573 -1.416200 -0.007679 2 1 0 0.675015 -2.506096 -0.015187 3 6 0 1.848847 -0.729077 -0.005166 4 1 0 2.816137 -1.228639 -0.010578 5 6 0 1.848847 0.729073 0.005162 6 1 0 2.816139 1.228634 0.010567 7 6 0 0.690574 1.416197 0.007683 8 1 0 0.675015 2.506093 0.015188 9 6 0 -0.620403 0.743724 -0.000611 10 6 0 -0.620408 -0.743728 0.000620 11 6 0 -1.750436 -1.470492 0.010127 12 1 0 -1.762421 -2.549924 0.011015 13 1 0 -2.740251 -1.038622 0.017986 14 6 0 -1.750427 1.470499 -0.010128 15 1 0 -2.740244 1.038635 -0.018002 16 1 0 -1.762397 2.549932 -0.011040 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179033 2.3558114 1.3601383 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6670840644 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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(RPM6) = 0.872904912420E-01 A.U. after 9 cycles NFock= 8 Conv=0.75D-08 -V/T= 1.0035 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 -0.000003316 0.000000003 0.000002199 2 1 0.000000134 -0.000000536 -0.000000904 3 6 0.000002191 0.000000564 0.000001232 4 1 0.000000487 -0.000000045 -0.000000337 5 6 0.000001924 -0.000000566 -0.000001918 6 1 0.000000579 0.000000070 0.000000247 7 6 -0.000005906 -0.000000133 -0.000000734 8 1 0.000000145 0.000000305 0.000000875 9 6 0.000005841 -0.000002966 -0.000004901 10 6 0.000002438 0.000002456 0.000001916 11 6 -0.000000326 -0.000000081 -0.000004579 12 1 -0.000000573 -0.000000803 0.000000120 13 1 -0.000001293 -0.000000626 -0.000000167 14 6 -0.000001142 0.000003089 0.000006426 15 1 -0.000001125 -0.000000502 0.000000328 16 1 -0.000000058 -0.000000229 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006426 RMS 0.000002184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006348 RMS 0.000001739 Search for a local minimum. Step number 17 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 5 7 8 9 10 11 12 13 14 15 16 17 DE= -1.41D-08 DEPred=-1.34D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.88D-02 DXMaxT set to 7.14D-01 ITU= 0 0 0 0 0 0 0 1 1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00002 0.00762 0.00951 0.01572 0.01724 Eigenvalues --- 0.01994 0.02107 0.02194 0.02343 0.02745 Eigenvalues --- 0.03048 0.04188 0.04984 0.07596 0.08064 Eigenvalues --- 0.09599 0.10432 0.10467 0.10633 0.11134 Eigenvalues --- 0.11891 0.13199 0.13584 0.13871 0.16817 Eigenvalues --- 0.18738 0.26290 0.26591 0.27080 0.27311 Eigenvalues --- 0.27797 0.28037 0.28317 0.28578 0.31329 Eigenvalues --- 0.33318 0.35646 0.37553 0.63470 0.67219 Eigenvalues --- 0.69518 0.72520 Eigenvalue 1 is 1.68D-05 Eigenvector: D24 D22 D23 D21 D18 1 0.38393 0.35631 0.35605 0.32842 -0.25965 D8 D6 D20 D17 D7 1 -0.25960 -0.23904 -0.23889 -0.23279 -0.23250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.72867846D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.93991 -0.51658 -0.47539 0.05014 0.00192 Iteration 1 RMS(Cart)= 0.00738335 RMS(Int)= 0.00001349 Iteration 2 RMS(Cart)= 0.00002155 RMS(Int)= 0.00000592 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R2 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R3 2.78436 0.00000 0.00000 -0.00001 -0.00001 2.78435 R4 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R5 2.75557 0.00000 -0.00001 0.00000 0.00000 2.75557 R6 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R7 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R8 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R9 2.78435 0.00000 -0.00001 0.00001 0.00000 2.78435 R10 2.81088 0.00000 0.00001 0.00000 0.00000 2.81088 R11 2.53903 -0.00001 0.00001 -0.00001 0.00000 2.53902 R12 2.53902 0.00000 0.00001 0.00000 0.00000 2.53903 R13 2.03996 0.00000 -0.00001 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00001 0.00000 0.00000 2.04082 R15 2.04082 0.00000 0.00001 0.00000 0.00000 2.04083 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.12050 0.00000 -0.00001 0.00000 -0.00001 2.12049 A2 2.03050 0.00000 -0.00002 0.00001 0.00000 2.03050 A3 2.13219 0.00000 0.00003 -0.00001 0.00001 2.13219 A4 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A5 2.10622 0.00000 0.00001 0.00000 0.00000 2.10623 A6 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A7 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A8 2.10622 0.00000 0.00001 0.00000 0.00000 2.10623 A9 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A10 2.12050 0.00000 -0.00002 0.00000 -0.00001 2.12049 A11 2.13218 0.00000 0.00003 0.00000 0.00001 2.13220 A12 2.03050 0.00000 -0.00001 0.00000 -0.00001 2.03050 A13 2.04474 0.00000 0.00005 -0.00001 0.00001 2.04476 A14 2.09611 0.00001 -0.00004 0.00002 0.00000 2.09611 A15 2.14233 -0.00001 -0.00001 -0.00001 -0.00001 2.14232 A16 2.04474 0.00000 0.00004 0.00001 0.00003 2.04476 A17 2.09612 0.00000 -0.00003 0.00000 -0.00001 2.09611 A18 2.14233 -0.00001 -0.00001 -0.00002 -0.00001 2.14231 A19 2.15342 0.00000 0.00002 -0.00002 0.00000 2.15342 A20 2.15867 0.00000 -0.00001 0.00001 -0.00001 2.15866 A21 1.97109 0.00000 -0.00001 0.00001 0.00001 1.97110 A22 2.15867 0.00000 -0.00002 0.00001 -0.00001 2.15866 A23 2.15342 0.00000 0.00002 -0.00001 0.00001 2.15343 A24 1.97110 0.00000 0.00001 -0.00001 0.00000 1.97110 D1 0.00009 0.00000 -0.00007 0.00001 -0.00007 0.00002 D2 -3.14140 0.00000 -0.00015 0.00000 -0.00014 -3.14154 D3 3.14079 0.00000 0.00059 0.00001 0.00060 3.14139 D4 -0.00070 0.00000 0.00052 0.00001 0.00052 -0.00017 D5 -3.13288 0.00000 -0.00649 -0.00005 -0.00654 -3.13942 D6 0.00981 0.00000 -0.00730 -0.00006 -0.00737 0.00245 D7 0.00957 0.00000 -0.00713 -0.00005 -0.00718 0.00239 D8 -3.13093 0.00000 -0.00794 -0.00007 -0.00800 -3.13893 D9 3.13763 0.00000 0.00295 0.00002 0.00297 3.14060 D10 -0.00406 0.00000 0.00302 0.00002 0.00304 -0.00101 D11 -0.00387 0.00000 0.00288 0.00002 0.00290 -0.00097 D12 3.13763 0.00000 0.00295 0.00002 0.00297 3.14060 D13 -3.14140 0.00000 -0.00015 0.00000 -0.00015 -3.14154 D14 -0.00070 0.00000 0.00053 0.00000 0.00053 -0.00017 D15 0.00010 0.00000 -0.00007 0.00000 -0.00007 0.00003 D16 3.14079 0.00000 0.00060 0.00000 0.00060 3.14139 D17 0.00957 0.00000 -0.00714 -0.00005 -0.00718 0.00239 D18 -3.13092 0.00000 -0.00798 -0.00003 -0.00801 -3.13893 D19 -3.13288 0.00000 -0.00649 -0.00005 -0.00654 -3.13942 D20 0.00982 0.00000 -0.00733 -0.00004 -0.00737 0.00245 D21 -0.01351 0.00000 0.01007 0.00007 0.01013 -0.00337 D22 3.12696 0.00000 0.01090 0.00008 0.01098 3.13794 D23 3.12695 0.00000 0.01093 0.00005 0.01099 3.13794 D24 -0.01577 0.00000 0.01177 0.00007 0.01184 -0.00394 D25 3.13995 0.00000 0.00121 0.00002 0.00123 3.14118 D26 -0.00125 0.00000 0.00096 -0.00002 0.00094 -0.00031 D27 -0.00047 0.00000 0.00032 0.00003 0.00035 -0.00012 D28 3.14151 0.00000 0.00007 0.00000 0.00007 3.14158 D29 -0.00127 0.00000 0.00092 0.00003 0.00095 -0.00032 D30 3.13997 0.00000 0.00122 0.00000 0.00122 3.14119 D31 3.14148 0.00000 0.00006 0.00001 0.00008 3.14156 D32 -0.00046 0.00000 0.00036 -0.00001 0.00035 -0.00011 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.024280 0.001800 NO RMS Displacement 0.007383 0.001200 NO Predicted change in Energy=-9.890596D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045465 1.141192 4.450668 2 1 0 2.160390 1.504951 5.471767 3 6 0 0.832841 0.862160 3.935475 4 1 0 -0.081861 0.986745 4.512572 5 6 0 0.699742 0.376336 2.567057 6 1 0 -0.306089 0.167147 2.206798 7 6 0 1.786835 0.198614 1.792213 8 1 0 1.702780 -0.163784 0.767628 9 6 0 3.149620 0.480832 2.276077 10 6 0 3.285618 0.973639 3.672918 11 6 0 4.474101 1.261750 4.229466 12 1 0 4.584701 1.619906 5.241795 13 1 0 5.417424 1.160025 3.713614 14 6 0 4.204853 0.291567 1.466197 15 1 0 5.226831 0.479880 1.760152 16 1 0 4.118065 -0.065527 0.451175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090033 0.000000 3 C 1.346752 2.129733 0.000000 4 H 2.133823 2.493247 1.088688 0.000000 5 C 2.438025 3.441599 1.458186 2.183696 0.000000 6 H 3.393158 4.305028 2.183696 2.457359 1.088688 7 C 2.832442 3.922395 2.438025 3.393159 1.346751 8 H 3.922395 5.012286 3.441600 4.305028 2.129733 9 C 2.526674 3.498547 2.875148 3.962363 2.469309 10 C 1.473414 2.187301 2.469307 3.470605 2.875144 11 C 2.441667 2.637369 3.674898 4.573026 4.218216 12 H 2.702363 2.437906 4.044392 4.765444 4.877868 13 H 3.451624 3.717303 4.599602 5.559720 4.917853 14 C 3.780462 4.657974 4.218219 5.304676 3.674899 15 H 4.218684 4.922389 4.917856 6.001244 4.599603 16 H 4.663452 5.612953 4.877873 5.936464 4.044395 6 7 8 9 10 6 H 0.000000 7 C 2.133823 0.000000 8 H 2.493247 1.090033 0.000000 9 C 3.470608 1.473416 2.187302 0.000000 10 C 3.962360 2.526671 3.498545 1.487454 0.000000 11 C 5.304673 3.780458 4.657970 2.485923 1.343594 12 H 5.936459 4.663447 5.612948 3.486034 2.136973 13 H 6.001241 4.218681 4.922385 2.769612 2.140325 14 C 4.573026 2.441667 2.637368 1.343594 2.485928 15 H 5.559720 3.451624 3.717302 2.140324 2.769617 16 H 4.765447 2.702367 2.437909 2.136975 3.486038 11 12 13 14 15 11 C 0.000000 12 H 1.079499 0.000000 13 H 1.079958 1.800071 0.000000 14 C 2.940987 4.020437 2.697301 0.000000 15 H 2.697302 3.719386 2.077243 1.079958 0.000000 16 H 4.020436 5.099850 3.719384 1.079498 1.800069 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 0.690598 -1.416218 -0.001917 2 1 0 0.675053 -2.506139 -0.003790 3 6 0 1.848868 -0.729087 -0.001290 4 1 0 2.816163 -1.228668 -0.002641 5 6 0 1.848863 0.729097 0.001289 6 1 0 2.816154 1.228685 0.002638 7 6 0 0.690589 1.416221 0.001917 8 1 0 0.675037 2.506142 0.003789 9 6 0 -0.620403 0.743725 -0.000152 10 6 0 -0.620395 -0.743729 0.000156 11 6 0 -1.750461 -1.470496 0.002528 12 1 0 -1.762450 -2.549928 0.002745 13 1 0 -2.740304 -1.038619 0.004486 14 6 0 -1.750472 1.470487 -0.002527 15 1 0 -2.740311 1.038604 -0.004495 16 1 0 -1.762470 2.549919 -0.002759 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179735 2.3558044 1.3601065 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6670653195 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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(RPM6) = 0.872904802617E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0035 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 -0.000004177 -0.000000179 0.000001541 2 1 0.000000044 -0.000000171 -0.000000503 3 6 0.000001508 0.000000125 0.000000072 4 1 0.000000244 -0.000000072 -0.000000291 5 6 0.000001206 0.000000043 -0.000000362 6 1 0.000000311 0.000000092 0.000000224 7 6 -0.000003164 -0.000000339 -0.000000592 8 1 0.000000118 0.000000144 0.000000526 9 6 0.000001698 -0.000001612 -0.000003348 10 6 0.000005051 0.000001519 0.000001766 11 6 -0.000001076 -0.000000330 -0.000003690 12 1 -0.000000152 -0.000000447 0.000000071 13 1 -0.000000671 -0.000000275 0.000000494 14 6 0.000000231 0.000002171 0.000004198 15 1 -0.000000625 -0.000000397 -0.000000146 16 1 -0.000000547 -0.000000271 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005051 RMS 0.000001594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003417 RMS 0.000001001 Search for a local minimum. Step number 18 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 5 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.10D-08 DEPred=-9.89D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.08D-02 DXMaxT set to 7.14D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00001 0.00760 0.00951 0.01532 0.01733 Eigenvalues --- 0.01992 0.02104 0.02194 0.02331 0.02744 Eigenvalues --- 0.03047 0.04208 0.04933 0.07376 0.08037 Eigenvalues --- 0.09593 0.10408 0.10453 0.10621 0.11203 Eigenvalues --- 0.11895 0.13029 0.13524 0.13869 0.16647 Eigenvalues --- 0.18498 0.26252 0.26526 0.27056 0.27295 Eigenvalues --- 0.27802 0.28022 0.28262 0.28575 0.31292 Eigenvalues --- 0.33146 0.34850 0.37191 0.63471 0.67086 Eigenvalues --- 0.69551 0.72789 Eigenvalue 1 is 1.44D-05 Eigenvector: D24 D23 D22 D21 D18 1 0.38396 0.35630 0.35609 0.32842 -0.25979 D8 D20 D6 D17 D7 1 -0.25949 -0.23905 -0.23881 -0.23269 -0.23259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.23468360D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.25739 -0.05770 -0.22395 0.02089 0.00337 Iteration 1 RMS(Cart)= 0.00248721 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R2 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R3 2.78435 0.00000 0.00000 0.00001 0.00001 2.78436 R4 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R5 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R6 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R7 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R8 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R9 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R10 2.81088 0.00000 0.00000 0.00000 0.00000 2.81088 R11 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R12 2.53903 0.00000 0.00000 -0.00001 0.00000 2.53902 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.04083 0.00000 0.00000 0.00000 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.12049 0.00000 0.00000 0.00000 0.00000 2.12050 A2 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A3 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A4 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A5 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A6 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A7 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A8 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A9 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A10 2.12049 0.00000 0.00000 0.00000 0.00000 2.12050 A11 2.13220 0.00000 0.00000 0.00000 0.00000 2.13219 A12 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A13 2.04476 0.00000 0.00001 0.00000 0.00001 2.04476 A14 2.09611 0.00000 0.00000 0.00001 0.00001 2.09611 A15 2.14232 0.00000 0.00000 -0.00001 -0.00001 2.14231 A16 2.04476 0.00000 0.00001 0.00000 0.00000 2.04476 A17 2.09611 0.00000 0.00000 0.00001 0.00001 2.09612 A18 2.14231 0.00000 0.00000 -0.00001 -0.00001 2.14231 A19 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A20 2.15866 0.00000 0.00000 0.00000 0.00000 2.15866 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15866 0.00000 0.00001 0.00000 0.00000 2.15866 A23 2.15343 0.00000 0.00000 0.00000 -0.00001 2.15342 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00000 D2 -3.14154 0.00000 -0.00005 0.00000 -0.00005 3.14159 D3 3.14139 0.00000 0.00021 0.00000 0.00020 -3.14159 D4 -0.00017 0.00000 0.00018 0.00000 0.00018 0.00000 D5 -3.13942 0.00000 -0.00225 0.00004 -0.00220 3.14157 D6 0.00245 0.00000 -0.00253 0.00005 -0.00248 -0.00003 D7 0.00239 0.00000 -0.00247 0.00005 -0.00242 -0.00003 D8 -3.13893 0.00000 -0.00275 0.00005 -0.00270 3.14156 D9 3.14060 0.00000 0.00102 -0.00002 0.00100 -3.14158 D10 -0.00101 0.00000 0.00105 -0.00002 0.00103 0.00001 D11 -0.00097 0.00000 0.00100 -0.00002 0.00098 0.00001 D12 3.14060 0.00000 0.00102 -0.00002 0.00100 -3.14158 D13 -3.14154 0.00000 -0.00005 0.00000 -0.00005 3.14159 D14 -0.00017 0.00000 0.00018 -0.00001 0.00018 0.00000 D15 0.00003 0.00000 -0.00002 0.00000 -0.00003 0.00000 D16 3.14139 0.00000 0.00021 -0.00001 0.00020 -3.14159 D17 0.00239 0.00000 -0.00247 0.00005 -0.00242 -0.00003 D18 -3.13893 0.00000 -0.00276 0.00006 -0.00270 3.14156 D19 -3.13942 0.00000 -0.00225 0.00005 -0.00220 3.14157 D20 0.00245 0.00000 -0.00254 0.00005 -0.00248 -0.00003 D21 -0.00337 0.00000 0.00348 -0.00007 0.00341 0.00004 D22 3.13794 0.00000 0.00377 -0.00007 0.00370 -3.14154 D23 3.13794 0.00000 0.00378 -0.00008 0.00370 -3.14155 D24 -0.00394 0.00000 0.00407 -0.00008 0.00399 0.00005 D25 3.14118 0.00000 0.00042 -0.00001 0.00041 -3.14159 D26 -0.00031 0.00000 0.00034 -0.00002 0.00031 0.00000 D27 -0.00012 0.00000 0.00011 0.00000 0.00012 0.00000 D28 3.14158 0.00000 0.00003 -0.00001 0.00002 3.14159 D29 -0.00032 0.00000 0.00032 0.00000 0.00032 0.00000 D30 3.14119 0.00000 0.00042 -0.00001 0.00040 -3.14159 D31 3.14156 0.00000 0.00003 0.00000 0.00003 3.14159 D32 -0.00011 0.00000 0.00012 -0.00001 0.00011 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.008167 0.001800 NO RMS Displacement 0.002487 0.001200 NO Predicted change in Energy=-7.222306D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3468 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4734 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0887 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4582 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0887 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3468 -DE/DX = 0.0 ! ! R8 R(7,8) 1.09 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4734 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4875 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3436 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3436 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0795 -DE/DX = 0.0 ! ! R14 R(11,13) 1.08 -DE/DX = 0.0 ! ! R15 R(14,15) 1.08 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.4952 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.339 -DE/DX = 0.0 ! ! A3 A(3,1,10) 122.1658 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.0067 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.6779 -DE/DX = 0.0 ! ! A6 A(4,3,5) 117.3154 -DE/DX = 0.0 ! ! A7 A(3,5,6) 117.3154 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.6779 -DE/DX = 0.0 ! ! A9 A(6,5,7) 122.0067 -DE/DX = 0.0 ! ! A10 A(5,7,8) 121.4952 -DE/DX = 0.0 ! ! A11 A(5,7,9) 122.1658 -DE/DX = 0.0 ! ! A12 A(8,7,9) 116.339 -DE/DX = 0.0 ! ! A13 A(7,9,10) 117.156 -DE/DX = 0.0 ! ! A14 A(7,9,14) 120.0981 -DE/DX = 0.0 ! ! A15 A(10,9,14) 122.7459 -DE/DX = 0.0 ! ! A16 A(1,10,9) 117.1563 -DE/DX = 0.0 ! ! A17 A(1,10,11) 120.0982 -DE/DX = 0.0 ! ! A18 A(9,10,11) 122.7455 -DE/DX = 0.0 ! ! A19 A(10,11,12) 123.3821 -DE/DX = 0.0 ! ! A20 A(10,11,13) 123.6822 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9356 -DE/DX = 0.0 ! ! A22 A(9,14,15) 123.6821 -DE/DX = 0.0 ! ! A23 A(9,14,16) 123.3824 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9355 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0014 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0028 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) -180.0114 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -0.01 -DE/DX = 0.0 ! ! D5 D(2,1,10,9) 180.1247 -DE/DX = 0.0 ! ! D6 D(2,1,10,11) 0.1402 -DE/DX = 0.0 ! ! D7 D(3,1,10,9) 0.1369 -DE/DX = 0.0 ! ! D8 D(3,1,10,11) 180.1524 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -180.0567 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -0.0581 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -0.0553 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) -180.0567 -DE/DX = 0.0 ! ! D13 D(3,5,7,8) 180.0029 -DE/DX = 0.0 ! ! D14 D(3,5,7,9) -0.0099 -DE/DX = 0.0 ! ! D15 D(6,5,7,8) 0.0014 -DE/DX = 0.0 ! ! D16 D(6,5,7,9) -180.0114 -DE/DX = 0.0 ! ! D17 D(5,7,9,10) 0.1368 -DE/DX = 0.0 ! ! D18 D(5,7,9,14) 180.1526 -DE/DX = 0.0 ! ! D19 D(8,7,9,10) 180.1246 -DE/DX = 0.0 ! ! D20 D(8,7,9,14) 0.1404 -DE/DX = 0.0 ! ! D21 D(7,9,10,1) -0.1932 -DE/DX = 0.0 ! ! D22 D(7,9,10,11) -180.2092 -DE/DX = 0.0 ! ! D23 D(14,9,10,1) -180.2095 -DE/DX = 0.0 ! ! D24 D(14,9,10,11) -0.2255 -DE/DX = 0.0 ! ! D25 D(7,9,14,15) -180.0236 -DE/DX = 0.0 ! ! D26 D(7,9,14,16) -0.0177 -DE/DX = 0.0 ! ! D27 D(10,9,14,15) -0.0069 -DE/DX = 0.0 ! ! D28 D(10,9,14,16) 179.999 -DE/DX = 0.0 ! ! D29 D(1,10,11,12) -0.0184 -DE/DX = 0.0 ! ! D30 D(1,10,11,13) -180.0228 -DE/DX = 0.0 ! ! D31 D(9,10,11,12) 179.9981 -DE/DX = 0.0 ! ! D32 D(9,10,11,13) -0.0064 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045465 1.141192 4.450668 2 1 0 2.160390 1.504951 5.471767 3 6 0 0.832841 0.862160 3.935475 4 1 0 -0.081861 0.986745 4.512572 5 6 0 0.699742 0.376336 2.567057 6 1 0 -0.306089 0.167147 2.206798 7 6 0 1.786835 0.198614 1.792213 8 1 0 1.702780 -0.163784 0.767628 9 6 0 3.149620 0.480832 2.276077 10 6 0 3.285618 0.973639 3.672918 11 6 0 4.474101 1.261750 4.229466 12 1 0 4.584701 1.619906 5.241795 13 1 0 5.417424 1.160025 3.713614 14 6 0 4.204853 0.291567 1.466197 15 1 0 5.226831 0.479880 1.760152 16 1 0 4.118065 -0.065527 0.451175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090033 0.000000 3 C 1.346752 2.129733 0.000000 4 H 2.133823 2.493247 1.088688 0.000000 5 C 2.438025 3.441599 1.458186 2.183696 0.000000 6 H 3.393158 4.305028 2.183696 2.457359 1.088688 7 C 2.832442 3.922395 2.438025 3.393159 1.346751 8 H 3.922395 5.012286 3.441600 4.305028 2.129733 9 C 2.526674 3.498547 2.875148 3.962363 2.469309 10 C 1.473414 2.187301 2.469307 3.470605 2.875144 11 C 2.441667 2.637369 3.674898 4.573026 4.218216 12 H 2.702363 2.437906 4.044392 4.765444 4.877868 13 H 3.451624 3.717303 4.599602 5.559720 4.917853 14 C 3.780462 4.657974 4.218219 5.304676 3.674899 15 H 4.218684 4.922389 4.917856 6.001244 4.599603 16 H 4.663452 5.612953 4.877873 5.936464 4.044395 6 7 8 9 10 6 H 0.000000 7 C 2.133823 0.000000 8 H 2.493247 1.090033 0.000000 9 C 3.470608 1.473416 2.187302 0.000000 10 C 3.962360 2.526671 3.498545 1.487454 0.000000 11 C 5.304673 3.780458 4.657970 2.485923 1.343594 12 H 5.936459 4.663447 5.612948 3.486034 2.136973 13 H 6.001241 4.218681 4.922385 2.769612 2.140325 14 C 4.573026 2.441667 2.637368 1.343594 2.485928 15 H 5.559720 3.451624 3.717302 2.140324 2.769617 16 H 4.765447 2.702367 2.437909 2.136975 3.486038 11 12 13 14 15 11 C 0.000000 12 H 1.079499 0.000000 13 H 1.079958 1.800071 0.000000 14 C 2.940987 4.020437 2.697301 0.000000 15 H 2.697302 3.719386 2.077243 1.079958 0.000000 16 H 4.020436 5.099850 3.719384 1.079498 1.800069 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 0.690598 -1.416218 -0.001917 2 1 0 0.675053 -2.506139 -0.003790 3 6 0 1.848868 -0.729087 -0.001290 4 1 0 2.816163 -1.228668 -0.002641 5 6 0 1.848863 0.729097 0.001289 6 1 0 2.816154 1.228685 0.002638 7 6 0 0.690589 1.416221 0.001917 8 1 0 0.675037 2.506142 0.003789 9 6 0 -0.620403 0.743725 -0.000152 10 6 0 -0.620395 -0.743729 0.000156 11 6 0 -1.750461 -1.470496 0.002528 12 1 0 -1.762450 -2.549928 0.002745 13 1 0 -2.740304 -1.038619 0.004486 14 6 0 -1.750472 1.470487 -0.002527 15 1 0 -2.740311 1.038604 -0.004495 16 1 0 -1.762470 2.549919 -0.002759 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179735 2.3558044 1.3601065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169428 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.849264 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.138146 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.853872 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138147 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853872 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169428 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849264 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.937887 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.937888 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366008 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843597 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841795 0.000000 0.000000 0.000000 14 C 0.000000 4.366009 0.000000 0.000000 15 H 0.000000 0.000000 0.841796 0.000000 16 H 0.000000 0.000000 0.000000 0.843597 Mulliken charges: 1 1 C -0.169428 2 H 0.150736 3 C -0.138146 4 H 0.146128 5 C -0.138147 6 H 0.146128 7 C -0.169428 8 H 0.150736 9 C 0.062113 10 C 0.062112 11 C -0.366008 12 H 0.156403 13 H 0.158205 14 C -0.366009 15 H 0.158204 16 H 0.156403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018692 3 C 0.007982 5 C 0.007981 7 C -0.018692 9 C 0.062113 10 C 0.062112 11 C -0.051401 14 C -0.051401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866670653195D+02 E-N=-3.231311566823D+02 KE=-2.480823354295D+01 1|1| IMPERIAL COLLEGE-CHWS-118|FOpt|RPM6|ZDO|C8H8|FHT14|09-Feb-2018|0| |# opt=calcfc pm6 geom=connectivity integral=grid=ultrafine||altxylene _optPM6||0,1|C,2.0454649312,1.1411924368,4.4506679367|H,2.1603900459,1 .5049511651,5.4717671757|C,0.8328410299,0.8621602603,3.9354746101|H,-0 .0818608536,0.9867452039,4.5125719482|C,0.699742083,0.3763362284,2.567 057131|H,-0.3060886355,0.1671468539,2.2067976025|C,1.7868348287,0.1986 136109,1.7922131726|H,1.7027803285,-0.1637836775,0.7676279296|C,3.1496 195876,0.4808322877,2.2760768194|C,3.2856176057,0.9736390958,3.6729181 816|C,4.474100802,1.2617500704,4.2294660598|H,4.5847008245,1.619906334 6,5.2417949622|H,5.4174235945,1.1600250047,3.7136140924|C,4.2048530643 ,0.2915668261,1.4661966997|H,5.2268305793,0.4798801411,1.7601518024|H, 4.1180654541,-0.0655265324,0.4511751261||Version=EM64W-G09RevD.01|Stat e=1-A|HF=0.0872905|RMSD=3.027e-009|RMSF=1.594e-006|Dipole=-0.0964059,- 0.0042377,0.0108828|PG=C01 [X(C8H8)]||@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 16:13:32 2018.