Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9540. 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 02-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ja1915\Xyleleneoptminimumexcercise3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultraf ine ---------------------------------------------------------------------- 1/10=4,11=1,14=-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=4,11=1,14=-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; 1/11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.00585 0.90643 0. C -2.61069 0.90643 0. C -1.91315 2.11418 0. C -2.6108 3.32269 -0.0012 C -4.00563 3.32261 -0.00168 C -4.70323 2.11441 -0.00068 H -4.55561 -0.04588 0.00045 H -2.0606 4.27484 -0.00126 H -4.55575 4.2749 -0.00263 H -5.80283 2.11459 -0.00086 C -1.84114 -0.4275 0.00184 C -0.37315 2.1143 0.00089 H -0.77114 -0.42786 0.00184 H -2.37645 -1.35397 0.00312 H 0.16239 1.99833 -0.91816 H 0.16131 2.23034 0.92055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3948 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3947 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.54 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3954 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.54 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3948 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0997 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3951 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0998 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0996 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.07 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.07 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9985 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.9972 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0043 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0086 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 119.9808 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.0106 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9942 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.0128 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.993 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.994 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.9811 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.0249 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.0047 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.0113 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.984 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.008 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.992 calculate D2E/DX2 analytically ! ! A19 A(2,11,13) 120.0 calculate D2E/DX2 analytically ! ! A20 A(2,11,14) 120.0 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 120.0 calculate D2E/DX2 analytically ! ! A22 A(3,12,15) 120.0 calculate D2E/DX2 analytically ! ! A23 A(3,12,16) 120.0 calculate D2E/DX2 analytically ! ! A24 A(15,12,16) 120.0 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0323 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 179.9532 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9729 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) -0.052 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0149 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9892 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9798 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0056 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0568 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 179.9619 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) -179.9777 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,12) 0.041 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,13) 180.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,14) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,2,11,13) -0.0791 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,14) 179.9209 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.0341 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) -179.9964 calculate D2E/DX2 analytically ! ! D19 D(12,3,4,5) -179.9846 calculate D2E/DX2 analytically ! ! D20 D(12,3,4,8) -0.0151 calculate D2E/DX2 analytically ! ! D21 D(2,3,12,15) 82.8273 calculate D2E/DX2 analytically ! ! D22 D(2,3,12,16) -97.1727 calculate D2E/DX2 analytically ! ! D23 D(4,3,12,15) -97.154 calculate D2E/DX2 analytically ! ! D24 D(4,3,12,16) 82.846 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.0131 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) -179.9995 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,6) -179.9563 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) 0.0311 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0376 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) 179.9881 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) 179.975 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) 0.0007 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 -4.005848 0.906433 0.000000 2 6 0 -2.610688 0.906433 0.000000 3 6 0 -1.913150 2.114184 0.000000 4 6 0 -2.610804 3.322693 -0.001199 5 6 0 -4.005629 3.322615 -0.001678 6 6 0 -4.703230 2.114409 -0.000682 7 1 0 -4.555607 -0.045884 0.000450 8 1 0 -2.060604 4.274836 -0.001258 9 1 0 -4.555751 4.274896 -0.002631 10 1 0 -5.802834 2.114592 -0.000862 11 6 0 -1.841136 -0.427503 0.001842 12 6 0 -0.373150 2.114296 0.000888 13 1 0 -0.771136 -0.427863 0.001842 14 1 0 -2.376447 -1.353970 0.003121 15 1 0 0.162388 1.998328 -0.918161 16 1 0 0.161311 2.230342 0.920553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 3.889745 3.413024 2.165678 1.099680 2.165606 9 H 3.413055 3.889707 3.413506 2.165528 1.099761 10 H 2.165365 3.413128 3.889684 3.412999 2.165471 11 C 2.542709 1.540000 2.542708 3.828364 4.329946 12 C 3.828241 2.542737 1.540000 2.543093 3.828178 13 H 3.499101 2.272510 2.786790 4.177446 4.952579 14 H 2.786464 2.272510 3.498963 4.682533 4.952242 15 H 4.405615 3.118526 2.272510 3.207079 4.468338 16 H 4.468262 3.206888 2.272510 3.118891 4.405333 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.413344 4.989355 0.000000 9 H 2.165516 4.320781 2.495147 0.000000 10 H 1.099604 2.494641 4.320988 2.494420 0.000000 11 C 3.827912 2.741166 4.707459 5.429707 4.707155 12 C 4.330080 4.707369 2.741430 4.707691 5.429684 13 H 4.682362 3.803700 4.876280 6.036495 5.637559 14 H 4.176552 2.541621 5.637662 6.036020 4.875558 15 H 4.952725 5.223229 3.311328 5.318063 6.036458 16 H 4.952361 5.317623 3.156992 5.223327 6.036011 11 12 13 14 15 11 C 0.000000 12 C 2.935256 0.000000 13 H 1.070000 2.573123 0.000000 14 H 1.070000 4.005255 1.853294 0.000000 15 H 3.277982 1.070000 2.757584 4.304921 0.000000 16 H 3.452241 1.070000 2.963029 4.486557 1.853294 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 -0.706079 1.383033 -0.002303 2 6 0 0.513937 0.706253 -0.001299 3 6 0 0.538038 -0.688249 0.001072 4 6 0 -0.658273 -1.406616 0.003639 5 6 0 -1.877958 -0.729928 0.003114 6 6 0 -1.901893 0.665000 -0.000254 7 1 0 -0.724861 2.482481 -0.004623 8 1 0 -0.639021 -2.506125 0.005568 9 1 0 -2.820963 -1.295800 0.005145 10 1 0 -2.863545 1.198249 -0.000865 11 6 0 1.833964 1.499422 -0.004651 12 6 0 1.884656 -1.435390 0.001293 13 1 0 2.769814 0.980688 -0.003882 14 1 0 1.815276 2.569254 -0.007749 15 1 0 2.409331 -1.592201 0.920546 16 1 0 2.295618 -1.797696 -0.917806 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3121541 2.2201101 1.3411940 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 185.6202609898 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=898255. 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) = 0.206645725326 A.U. after 19 cycles NFock= 18 Conv=0.55D-08 -V/T= 1.0084 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=1.52D-02 Max=9.62D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.97D-03 Max=3.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.32D-04 Max=8.09D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.03D-04 Max=2.42D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.57D-05 Max=5.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.28D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.78D-06 Max=2.55D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=5.47D-07 Max=4.58D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 41 RMS=1.31D-07 Max=9.73D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 12 RMS=3.19D-08 Max=3.04D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=7.55D-09 Max=6.63D-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 -- -1.09806 -0.97529 -0.96216 -0.85656 -0.83888 Alpha occ. eigenvalues -- -0.76659 -0.72582 -0.62212 -0.57915 -0.56301 Alpha occ. eigenvalues -- -0.54151 -0.51834 -0.50876 -0.50343 -0.47702 Alpha occ. eigenvalues -- -0.44257 -0.43716 -0.37366 -0.35501 -0.26169 Alpha virt. eigenvalues -- -0.07195 0.01686 0.02543 0.09800 0.13782 Alpha virt. eigenvalues -- 0.14910 0.17200 0.17725 0.18222 0.18639 Alpha virt. eigenvalues -- 0.19051 0.20557 0.21336 0.22156 0.22408 Alpha virt. eigenvalues -- 0.22644 0.23001 0.23222 0.23312 0.23734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.160862 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.989048 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956007 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.178706 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.131574 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.152316 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846469 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842314 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852462 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851294 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.285279 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.352935 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.848913 0.000000 0.000000 0.000000 14 H 0.000000 0.857849 0.000000 0.000000 15 H 0.000000 0.000000 0.847218 0.000000 16 H 0.000000 0.000000 0.000000 0.846755 Mulliken charges: 1 1 C -0.160862 2 C 0.010952 3 C 0.043993 4 C -0.178706 5 C -0.131574 6 C -0.152316 7 H 0.153531 8 H 0.157686 9 H 0.147538 10 H 0.148706 11 C -0.285279 12 C -0.352935 13 H 0.151087 14 H 0.142151 15 H 0.152782 16 H 0.153245 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007331 2 C 0.010952 3 C 0.043993 4 C -0.021019 5 C 0.015964 6 C -0.003610 11 C 0.007959 12 C -0.046908 APT charges: 1 1 C -0.160862 2 C 0.010952 3 C 0.043993 4 C -0.178706 5 C -0.131574 6 C -0.152316 7 H 0.153531 8 H 0.157686 9 H 0.147538 10 H 0.148706 11 C -0.285279 12 C -0.352935 13 H 0.151087 14 H 0.142151 15 H 0.152782 16 H 0.153245 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007331 2 C 0.010952 3 C 0.043993 4 C -0.021019 5 C 0.015964 6 C -0.003610 11 C 0.007959 12 C -0.046908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2017 Y= 0.2463 Z= 0.0926 Tot= 0.3315 N-N= 1.856202609898D+02 E-N=-3.213901220551D+02 KE=-2.462353153999D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.296 -12.300 150.025 1.332 -0.469 11.304 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 -0.044190037 0.009512996 0.001194824 2 6 0.075045827 -0.125112993 -0.013013864 3 6 0.108894309 0.008647604 0.000378654 4 6 -0.020107000 0.025203705 0.014539319 5 6 0.022182703 0.024938314 0.000327114 6 6 -0.009201479 -0.035655230 0.000755784 7 1 0.002647562 0.004446922 -0.001208291 8 1 -0.002266407 -0.004837398 -0.000241822 9 1 0.002827622 -0.004585001 -0.001742956 10 1 0.005435528 -0.000100616 -0.000118075 11 6 -0.052950444 0.097031639 0.001503681 12 6 -0.078962450 -0.006531915 -0.002743678 13 1 -0.003223312 0.001181701 0.001585934 14 1 0.001318924 0.003953360 -0.001090219 15 1 -0.003763751 -0.012737319 0.004910483 16 1 -0.003687597 0.014644229 -0.005036889 ------------------------------------------------------------------- Cartesian Forces: Max 0.125112993 RMS 0.034840498 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.115905093 RMS 0.018628988 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 --- -0.01930 0.00554 0.00950 0.01051 0.01177 Eigenvalues --- 0.01564 0.01844 0.02311 0.02604 0.02719 Eigenvalues --- 0.02890 0.02988 0.03744 0.06825 0.07104 Eigenvalues --- 0.09033 0.09478 0.10284 0.10834 0.10878 Eigenvalues --- 0.11022 0.12165 0.13348 0.14399 0.15511 Eigenvalues --- 0.15858 0.20905 0.24752 0.25911 0.25961 Eigenvalues --- 0.26120 0.26238 0.27292 0.27540 0.28687 Eigenvalues --- 0.30308 0.34602 0.52390 0.52734 0.52941 Eigenvalues --- 0.54202 0.69743 RFO step: Lambda=-1.12868418D-01 EMin=-1.92975892D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.06125667 RMS(Int)= 0.00310040 Iteration 2 RMS(Cart)= 0.00384122 RMS(Int)= 0.00008407 Iteration 3 RMS(Cart)= 0.00001520 RMS(Int)= 0.00008315 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.03065 0.00000 0.06175 0.06182 2.69829 R2 2.63584 -0.01522 0.00000 -0.04836 -0.04842 2.58742 R3 2.07796 -0.00518 0.00000 -0.00386 -0.00386 2.07410 R4 2.63562 0.02278 0.00000 0.05164 0.05177 2.68739 R5 2.91018 -0.11591 0.00000 -0.20121 -0.20121 2.70897 R6 2.63697 0.02007 0.00000 0.05454 0.05460 2.69158 R7 2.91018 -0.08642 0.00000 -0.15381 -0.15381 2.75637 R8 2.63584 -0.01035 0.00000 -0.04560 -0.04567 2.59017 R9 2.07809 -0.00532 0.00000 -0.00380 -0.00380 2.07429 R10 2.63643 0.02852 0.00000 0.04974 0.04961 2.68604 R11 2.07825 -0.00538 0.00000 -0.00495 -0.00495 2.07330 R12 2.07795 -0.00544 0.00000 -0.00497 -0.00497 2.07298 R13 2.02201 -0.00322 0.00000 0.00704 0.00704 2.02905 R14 2.02201 -0.00408 0.00000 0.00669 0.00669 2.02870 R15 2.02201 -0.00472 0.00000 0.00370 0.00370 2.02570 R16 2.02201 -0.00458 0.00000 0.00344 0.00344 2.02545 A1 2.09437 -0.00238 0.00000 0.01684 0.01684 2.11121 A2 2.09435 0.00112 0.00000 -0.01984 -0.01984 2.07450 A3 2.09447 0.00126 0.00000 0.00300 0.00300 2.09747 A4 2.09455 -0.00336 0.00000 -0.02260 -0.02240 2.07214 A5 2.09406 0.00718 0.00000 -0.01234 -0.01244 2.08162 A6 2.09458 -0.00381 0.00000 0.03493 0.03482 2.12940 A7 2.09429 -0.00165 0.00000 -0.01694 -0.01676 2.07754 A8 2.09462 -0.00494 0.00000 0.04132 0.04120 2.13582 A9 2.09427 0.00659 0.00000 -0.02438 -0.02450 2.06977 A10 2.09429 -0.00179 0.00000 0.01535 0.01534 2.10963 A11 2.09407 0.00042 0.00000 -0.02000 -0.02000 2.07406 A12 2.09483 0.00137 0.00000 0.00465 0.00465 2.09948 A13 2.09448 0.00502 0.00000 0.00379 0.00358 2.09806 A14 2.09459 -0.00267 0.00000 0.00885 0.00895 2.10355 A15 2.09411 -0.00235 0.00000 -0.01264 -0.01254 2.08158 A16 2.09440 0.00417 0.00000 0.00355 0.00334 2.09774 A17 2.09453 -0.00219 0.00000 0.00936 0.00946 2.10400 A18 2.09426 -0.00198 0.00000 -0.01291 -0.01281 2.08145 A19 2.09440 -0.00102 0.00000 0.01449 0.01449 2.10888 A20 2.09440 -0.00033 0.00000 0.01502 0.01502 2.10941 A21 2.09440 0.00136 0.00000 -0.02952 -0.02952 2.06487 A22 2.09440 -0.00109 0.00000 0.01335 0.01334 2.10773 A23 2.09440 -0.00109 0.00000 0.00972 0.00971 2.10411 A24 2.09440 0.00218 0.00000 -0.02307 -0.02308 2.07132 D1 0.00056 -0.00024 0.00000 0.00868 0.00858 0.00915 D2 3.14078 -0.00069 0.00000 0.00231 0.00233 -3.14007 D3 -3.14112 -0.00072 0.00000 0.00361 0.00356 -3.13756 D4 -0.00091 -0.00117 0.00000 -0.00275 -0.00269 -0.00360 D5 0.00026 -0.00017 0.00000 -0.00430 -0.00432 -0.00406 D6 3.14140 -0.00051 0.00000 -0.00578 -0.00582 3.13559 D7 -3.14124 0.00031 0.00000 0.00076 0.00077 -3.14047 D8 -0.00010 -0.00003 0.00000 -0.00071 -0.00072 -0.00082 D9 -0.00099 0.00089 0.00000 -0.00386 -0.00384 -0.00483 D10 3.14093 0.00175 0.00000 -0.01602 -0.01617 3.12475 D11 -3.14120 0.00133 0.00000 0.00254 0.00263 -3.13858 D12 0.00072 0.00219 0.00000 -0.00961 -0.00971 -0.00899 D13 3.14159 0.00162 0.00000 -0.01820 -0.01815 3.12344 D14 0.00000 0.00118 0.00000 -0.02434 -0.02429 -0.02429 D15 -0.00138 0.00116 0.00000 -0.02462 -0.02466 -0.02604 D16 3.14021 0.00072 0.00000 -0.03075 -0.03080 3.10941 D17 0.00060 -0.00113 0.00000 -0.00530 -0.00518 -0.00459 D18 -3.14153 0.00033 0.00000 0.00087 0.00094 -3.14059 D19 -3.14132 -0.00199 0.00000 0.00687 0.00669 -3.13463 D20 -0.00026 -0.00053 0.00000 0.01304 0.01282 0.01256 D21 1.44561 -0.01203 0.00000 -0.14167 -0.14160 1.30401 D22 -1.69598 -0.01370 0.00000 -0.13408 -0.13402 -1.83000 D23 -1.69566 -0.01117 0.00000 -0.15383 -0.15389 -1.84954 D24 1.44594 -0.01284 0.00000 -0.14624 -0.14630 1.29963 D25 0.00023 0.00073 0.00000 0.00967 0.00964 0.00987 D26 -3.14158 0.00156 0.00000 0.01026 0.01025 -3.13133 D27 -3.14083 -0.00074 0.00000 0.00351 0.00343 -3.13740 D28 0.00054 0.00010 0.00000 0.00410 0.00404 0.00459 D29 -0.00066 -0.00008 0.00000 -0.00488 -0.00490 -0.00556 D30 3.14138 0.00026 0.00000 -0.00341 -0.00343 3.13796 D31 3.14116 -0.00091 0.00000 -0.00547 -0.00551 3.13565 D32 0.00001 -0.00058 0.00000 -0.00401 -0.00404 -0.00403 Item Value Threshold Converged? Maximum Force 0.115905 0.000450 NO RMS Force 0.018629 0.000300 NO Maximum Displacement 0.348060 0.001800 NO RMS Displacement 0.060622 0.001200 NO Predicted change in Energy=-4.816031D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.998914 0.891956 -0.001483 2 6 0 -2.571388 0.861866 -0.010868 3 6 0 -1.861719 2.094224 -0.003358 4 6 0 -2.595941 3.314674 0.007216 5 6 0 -3.966593 3.310928 0.004785 6 6 0 -4.678434 2.080630 0.003708 7 1 0 -4.548846 -0.057901 -0.003380 8 1 0 -2.044880 4.263980 0.012024 9 1 0 -4.526416 4.254494 0.003277 10 1 0 -5.775302 2.095853 0.005241 11 6 0 -1.897089 -0.403151 -0.017971 12 6 0 -0.404479 2.156221 0.008710 13 1 0 -0.824886 -0.455073 -0.041821 14 1 0 -2.450891 -1.322508 0.006068 15 1 0 0.160949 1.938114 -0.875491 16 1 0 0.122518 2.414527 0.905569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427874 0.000000 3 C 2.452153 1.422108 0.000000 4 C 2.799637 2.452997 1.424322 0.000000 5 C 2.419196 2.818642 2.431241 1.370659 0.000000 6 C 1.369205 2.434182 2.816757 2.420672 1.421391 7 H 1.097569 2.180910 3.442716 3.897205 3.418785 8 H 3.897303 3.442689 2.177527 1.097667 2.145074 9 H 3.403666 3.915643 3.430368 2.147094 1.097143 10 H 2.145919 3.433373 3.913593 3.404977 2.178953 11 C 2.468854 1.433526 2.497668 3.783021 4.251793 12 C 3.810305 2.524129 1.458607 2.478814 3.744598 13 H 3.448271 2.187591 2.752347 4.165337 4.904616 14 H 2.701904 2.187761 3.467170 4.639450 4.875047 15 H 4.377533 3.061298 2.208205 3.205391 4.438029 16 H 4.486331 3.241564 2.205887 3.001220 4.282029 6 7 8 9 10 6 C 0.000000 7 H 2.142466 0.000000 8 H 3.420920 4.994871 0.000000 9 H 2.179173 4.312459 2.481570 0.000000 10 H 1.096975 2.478493 4.314728 2.493883 0.000000 11 C 3.729011 2.674177 4.669566 5.348595 4.613686 12 C 4.274626 4.698750 2.670875 4.625272 5.371163 13 H 4.613209 3.745277 4.874499 5.990274 5.569206 14 H 4.067346 2.449639 5.601225 5.950695 4.768322 15 H 4.920663 5.189105 3.326110 5.301815 6.003303 16 H 4.896323 5.362903 2.986052 5.080570 5.974648 11 12 13 14 15 11 C 0.000000 12 C 2.962934 0.000000 13 H 1.073725 2.645401 0.000000 14 H 1.073542 4.036008 1.843538 0.000000 15 H 3.233014 1.071956 2.719231 4.269720 0.000000 16 H 3.587624 1.071822 3.166974 4.625685 1.844076 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 -0.725390 1.379353 -0.008920 2 6 0 0.548247 0.733925 0.000916 3 6 0 0.594165 -0.687431 0.006355 4 6 0 -0.628194 -1.418546 0.007841 5 6 0 -1.835673 -0.769935 0.009507 6 6 0 -1.884506 0.650567 -0.002345 7 1 0 -0.763396 2.476234 -0.017004 8 1 0 -0.588944 -2.515500 0.013011 9 1 0 -2.773769 -1.338777 0.020343 10 1 0 -2.859387 1.153514 -0.004304 11 6 0 1.738704 1.532537 -0.004528 12 6 0 1.850571 -1.428285 -0.004307 13 1 0 2.709198 1.073784 0.019360 14 1 0 1.682812 2.604092 -0.038239 15 1 0 2.455928 -1.493888 0.877922 16 1 0 2.190023 -1.912561 -0.898204 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2563613 2.3079403 1.3622829 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 186.3740313218 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: "\\icnas3.cc.ic.ac.uk\ja1915\Xyleleneoptminimumexcercise3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.002055 -0.001134 -0.007953 Ang= 0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.161160362711 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 1.0065 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 -0.031177608 0.007018222 0.001236054 2 6 0.043823497 -0.086784881 -0.018605198 3 6 0.080170787 0.012834996 0.001557271 4 6 -0.015039383 0.018452032 0.019234259 5 6 0.013730970 0.018308694 0.000243968 6 6 -0.008390374 -0.023184427 0.000675760 7 1 0.002681424 0.002691565 -0.000925280 8 1 -0.000814394 -0.003882154 -0.000350058 9 1 0.001334299 -0.003777097 -0.002003110 10 1 0.003940521 0.000810752 -0.000042897 11 6 -0.031943687 0.064822294 0.001628267 12 6 -0.058356868 -0.007399564 -0.003193807 13 1 -0.000828532 -0.001459333 0.000554496 14 1 0.002314131 0.000311959 0.000090660 15 1 0.000040319 -0.017814698 0.007232323 16 1 -0.001485102 0.019051639 -0.007332706 ------------------------------------------------------------------- Cartesian Forces: Max 0.086784881 RMS 0.024598635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070528086 RMS 0.012750851 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= -4.55D-02 DEPred=-4.82D-02 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 5.0454D-01 1.2578D+00 Trust test= 9.44D-01 RLast= 4.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.07968 0.00551 0.00951 0.01051 0.01178 Eigenvalues --- 0.01564 0.01843 0.02309 0.02604 0.02716 Eigenvalues --- 0.02890 0.02990 0.03745 0.06943 0.07412 Eigenvalues --- 0.09036 0.09719 0.10284 0.10833 0.10876 Eigenvalues --- 0.11026 0.11943 0.13686 0.14436 0.15518 Eigenvalues --- 0.15634 0.17376 0.24836 0.25715 0.25961 Eigenvalues --- 0.26134 0.26254 0.27292 0.27540 0.27910 Eigenvalues --- 0.30581 0.34622 0.52242 0.52717 0.52821 Eigenvalues --- 0.54233 0.70169 RFO step: Lambda=-8.04092471D-02 EMin=-7.96773806D-02 I= 1 Eig= -7.97D-02 Dot1= -4.52D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.52D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.08D-03. Quartic linear search produced a step of 1.02100. Iteration 1 RMS(Cart)= 0.08236514 RMS(Int)= 0.01209388 Iteration 2 RMS(Cart)= 0.01805422 RMS(Int)= 0.00032351 Iteration 3 RMS(Cart)= 0.00006947 RMS(Int)= 0.00032132 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69829 0.02301 0.06312 0.00671 0.06989 2.76818 R2 2.58742 -0.00752 -0.04944 0.02013 -0.02936 2.55806 R3 2.07410 -0.00367 -0.00394 -0.01689 -0.02083 2.05327 R4 2.68739 0.02122 0.05286 0.02729 0.08027 2.76767 R5 2.70897 -0.07053 -0.20543 -0.08905 -0.29448 2.41449 R6 2.69158 0.01616 0.05575 -0.01823 0.03757 2.72915 R7 2.75637 -0.06003 -0.15704 -0.05688 -0.21392 2.54245 R8 2.59017 -0.00504 -0.04663 0.02921 -0.01749 2.57268 R9 2.07429 -0.00377 -0.00388 -0.01661 -0.02050 2.05379 R10 2.68604 0.01964 0.05065 0.00032 0.05085 2.73689 R11 2.07330 -0.00393 -0.00505 -0.01259 -0.01764 2.05566 R12 2.07298 -0.00393 -0.00507 -0.01222 -0.01729 2.05569 R13 2.02905 -0.00077 0.00719 -0.00685 0.00034 2.02938 R14 2.02870 -0.00146 0.00683 -0.01107 -0.00423 2.02447 R15 2.02570 -0.00232 0.00377 -0.01357 -0.00979 2.01591 R16 2.02545 -0.00227 0.00352 -0.01197 -0.00846 2.01699 A1 2.11121 -0.00061 0.01719 -0.02875 -0.01156 2.09965 A2 2.07450 -0.00071 -0.02026 0.03035 0.01008 2.08458 A3 2.09747 0.00132 0.00306 -0.00155 0.00150 2.09896 A4 2.07214 -0.00367 -0.02287 0.01014 -0.01255 2.05960 A5 2.08162 0.00632 -0.01271 0.06620 0.05339 2.13500 A6 2.12940 -0.00266 0.03555 -0.07626 -0.04082 2.08858 A7 2.07754 -0.00167 -0.01711 0.01834 0.00125 2.07879 A8 2.13582 -0.00343 0.04207 -0.11103 -0.06919 2.06663 A9 2.06977 0.00509 -0.02502 0.09314 0.06784 2.13761 A10 2.10963 -0.00041 0.01566 -0.02793 -0.01230 2.09732 A11 2.07406 -0.00109 -0.02042 0.03227 0.01185 2.08592 A12 2.09948 0.00149 0.00475 -0.00434 0.00040 2.09989 A13 2.09806 0.00340 0.00366 0.01451 0.01797 2.11603 A14 2.10355 -0.00089 0.00914 -0.02473 -0.01550 2.08804 A15 2.08158 -0.00251 -0.01280 0.01022 -0.00249 2.07909 A16 2.09774 0.00296 0.00341 0.01397 0.01721 2.11494 A17 2.10400 -0.00058 0.00966 -0.02374 -0.01399 2.09000 A18 2.08145 -0.00237 -0.01308 0.00978 -0.00321 2.07823 A19 2.10888 0.00080 0.01479 -0.01821 -0.00342 2.10546 A20 2.10941 0.00144 0.01533 -0.02094 -0.00561 2.10380 A21 2.06487 -0.00225 -0.03014 0.03921 0.00905 2.07393 A22 2.10773 0.00050 0.01362 -0.02510 -0.01162 2.09611 A23 2.10411 0.00025 0.00992 -0.01628 -0.00650 2.09761 A24 2.07132 -0.00074 -0.02356 0.04162 0.01793 2.08925 D1 0.00915 0.00013 0.00876 -0.02531 -0.01679 -0.00765 D2 -3.14007 -0.00053 0.00238 -0.01359 -0.01138 3.13173 D3 -3.13756 -0.00044 0.00363 -0.01588 -0.01224 3.13338 D4 -0.00360 -0.00109 -0.00275 -0.00416 -0.00683 -0.01043 D5 -0.00406 -0.00035 -0.00441 0.01011 0.00596 0.00189 D6 3.13559 -0.00065 -0.00594 0.01062 0.00485 3.14043 D7 -3.14047 0.00023 0.00079 0.00046 0.00134 -3.13913 D8 -0.00082 -0.00007 -0.00074 0.00097 0.00023 -0.00059 D9 -0.00483 0.00063 -0.00392 0.01874 0.01495 0.01012 D10 3.12475 0.00087 -0.01651 0.06345 0.04558 -3.11285 D11 -3.13858 0.00127 0.00268 0.00601 0.00926 -3.12931 D12 -0.00899 0.00150 -0.00991 0.05072 0.03989 0.03089 D13 3.12344 0.00079 -0.01854 0.06749 0.04909 -3.11066 D14 -0.02429 0.00021 -0.02480 0.07994 0.05527 0.03097 D15 -0.02604 0.00011 -0.02518 0.08003 0.05472 0.02868 D16 3.10941 -0.00047 -0.03145 0.09248 0.06090 -3.11287 D17 -0.00459 -0.00123 -0.00529 0.00266 -0.00247 -0.00706 D18 -3.14059 0.00027 0.00096 0.00220 0.00352 -3.13706 D19 -3.13463 -0.00140 0.00684 -0.03895 -0.03343 3.11513 D20 0.01256 0.00010 0.01309 -0.03940 -0.02744 -0.01488 D21 1.30401 -0.01669 -0.14458 0.25245 0.10799 1.41200 D22 -1.83000 -0.01783 -0.13684 0.21467 0.07796 -1.75204 D23 -1.84954 -0.01651 -0.15712 0.29648 0.13923 -1.71031 D24 1.29963 -0.01764 -0.14938 0.25870 0.10920 1.40883 D25 0.00987 0.00108 0.00984 -0.01825 -0.00869 0.00118 D26 -3.13133 0.00176 0.01047 -0.01160 -0.00114 -3.13247 D27 -3.13740 -0.00045 0.00350 -0.01767 -0.01469 3.13109 D28 0.00459 0.00022 0.00413 -0.01103 -0.00714 -0.00256 D29 -0.00556 -0.00029 -0.00500 0.01190 0.00706 0.00150 D30 3.13796 0.00000 -0.00350 0.01143 0.00817 -3.13706 D31 3.13565 -0.00096 -0.00563 0.00533 -0.00046 3.13519 D32 -0.00403 -0.00066 -0.00412 0.00486 0.00066 -0.00337 Item Value Threshold Converged? Maximum Force 0.070528 0.000450 NO RMS Force 0.012751 0.000300 NO Maximum Displacement 0.377574 0.001800 NO RMS Displacement 0.089412 0.001200 NO Predicted change in Energy=-2.917627D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.008259 0.862723 -0.007885 2 6 0 -2.543980 0.823571 0.004743 3 6 0 -1.821964 2.097803 0.010588 4 6 0 -2.573490 3.331050 0.016524 5 6 0 -3.934579 3.302840 0.008347 6 6 0 -4.659807 2.049268 -0.004913 7 1 0 -4.567284 -0.068900 -0.020197 8 1 0 -2.044470 4.280427 0.016597 9 1 0 -4.491949 4.236995 0.004286 10 1 0 -5.747421 2.067864 -0.015465 11 6 0 -1.889888 -0.273972 0.013097 12 6 0 -0.476999 2.071529 -0.011820 13 1 0 -0.816652 -0.271105 0.050854 14 1 0 -2.403174 -1.213805 -0.017511 15 1 0 0.039982 1.927821 -0.933822 16 1 0 0.077624 2.214724 0.888801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464857 0.000000 3 C 2.511106 1.464585 0.000000 4 C 2.855135 2.507681 1.444204 0.000000 5 C 2.441284 2.842632 2.432131 1.361406 0.000000 6 C 1.353666 2.445230 2.838301 2.448703 1.448301 7 H 1.086546 2.211535 3.497476 3.941602 3.430709 8 H 3.941798 3.492779 2.193944 1.086821 2.127970 9 H 3.408785 3.930146 3.421258 2.121644 1.087807 10 H 2.115918 3.436671 3.925658 3.416211 2.193657 11 C 2.404166 1.277696 2.372749 3.669265 4.119996 12 C 3.732429 2.414557 1.345408 2.445909 3.670340 13 H 3.387532 2.045508 2.573714 4.007890 4.743033 14 H 2.624569 2.042357 3.362343 4.548173 4.769272 15 H 4.287196 2.962623 2.094671 3.114875 4.309930 16 H 4.396179 3.096719 2.096034 3.005904 4.249349 6 7 8 9 10 6 C 0.000000 7 H 2.120243 0.000000 8 H 3.437808 5.028180 0.000000 9 H 2.194177 4.306624 2.447896 0.000000 10 H 1.087824 2.441006 4.313735 2.506338 0.000000 11 C 3.615276 2.685445 4.557023 5.207650 4.512824 12 C 4.182874 4.616486 2.708690 4.561725 5.270425 13 H 4.489664 3.756750 4.714356 5.816610 5.457807 14 H 3.967392 2.448303 5.506035 5.837352 4.685440 15 H 4.792248 5.103774 3.283746 5.172111 5.861487 16 H 4.823832 5.255129 3.087256 5.074736 5.896644 11 12 13 14 15 11 C 0.000000 12 C 2.738293 0.000000 13 H 1.073903 2.367959 0.000000 14 H 1.071302 3.808360 1.846729 0.000000 15 H 3.077165 1.066775 2.557085 4.083926 0.000000 16 H 3.291134 1.067347 2.771503 4.327883 1.845450 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 -0.751760 1.395867 0.004650 2 6 0 0.569965 0.764408 -0.005756 3 6 0 0.633109 -0.698816 -0.005175 4 6 0 -0.597262 -1.455060 -0.007254 5 6 0 -1.796449 -0.810590 -0.001410 6 6 0 -1.871851 0.635730 0.005505 7 1 0 -0.825652 2.479871 0.012212 8 1 0 -0.558161 -2.541167 -0.002553 9 1 0 -2.717832 -1.388801 0.005593 10 1 0 -2.848810 1.114097 0.014362 11 6 0 1.651820 1.444082 -0.017566 12 6 0 1.842742 -1.287298 0.019315 13 1 0 2.606198 0.953027 -0.053563 14 1 0 1.622400 2.514667 0.008334 15 1 0 2.368886 -1.390497 0.941558 16 1 0 2.271086 -1.671141 -0.879804 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3931957 2.3763846 1.4107575 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 188.2617295559 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: "\\icnas3.cc.ic.ac.uk\ja1915\Xyleleneoptminimumexcercise3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.001187 0.001109 -0.009194 Ang= -1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.168483729958 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 1.0068 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 -0.008166242 0.010377999 0.000723270 2 6 -0.061934781 0.081869531 -0.025173159 3 6 -0.033828341 0.012275146 0.000590221 4 6 -0.014972116 0.002585177 0.024718480 5 6 0.006019088 0.003176139 -0.000259866 6 6 -0.001497249 -0.003952396 0.001377887 7 1 0.002598232 -0.002616080 -0.001159487 8 1 0.003498323 -0.000891597 -0.000247168 9 1 -0.003283903 -0.000791425 -0.002558240 10 1 -0.001006167 0.003522089 0.000006462 11 6 0.045016594 -0.087690671 0.002372318 12 6 0.035794014 0.006324754 -0.001231403 13 1 0.009371719 -0.011356186 -0.000351606 14 1 0.004341583 -0.012947434 0.001949010 15 1 0.008760355 -0.025672182 0.002296323 16 1 0.009288889 0.025787135 -0.003053039 ------------------------------------------------------------------- Cartesian Forces: Max 0.087690671 RMS 0.023524495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.126294891 RMS 0.017964963 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 1 3 2 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55225. Iteration 1 RMS(Cart)= 0.04826802 RMS(Int)= 0.00087797 Iteration 2 RMS(Cart)= 0.00149007 RMS(Int)= 0.00006687 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00006687 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76818 0.00892 -0.03860 0.00000 -0.03860 2.72958 R2 2.55806 0.00031 0.01622 0.00000 0.01621 2.57427 R3 2.05327 0.00092 0.01150 0.00000 0.01150 2.06478 R4 2.76767 0.02665 -0.04433 0.00000 -0.04433 2.72334 R5 2.41449 0.12629 0.16263 0.00000 0.16263 2.57712 R6 2.72915 0.00859 -0.02075 0.00000 -0.02075 2.70840 R7 2.54245 0.05373 0.11814 0.00000 0.11814 2.66059 R8 2.57268 -0.00348 0.00966 0.00000 0.00966 2.58234 R9 2.05379 0.00092 0.01132 0.00000 0.01132 2.06511 R10 2.73689 -0.00119 -0.02808 0.00000 -0.02809 2.70880 R11 2.05566 0.00101 0.00974 0.00000 0.00974 2.06540 R12 2.05569 0.00107 0.00955 0.00000 0.00955 2.06524 R13 2.02938 0.00932 -0.00019 0.00000 -0.00019 2.02920 R14 2.02447 0.00922 0.00234 0.00000 0.00234 2.02680 R15 2.01591 0.00572 0.00541 0.00000 0.00541 2.02132 R16 2.01699 0.00571 0.00467 0.00000 0.00467 2.02166 A1 2.09965 0.00664 0.00638 0.00000 0.00638 2.10603 A2 2.08458 -0.00699 -0.00556 0.00000 -0.00556 2.07902 A3 2.09896 0.00034 -0.00083 0.00000 -0.00082 2.09814 A4 2.05960 -0.00868 0.00693 0.00000 0.00693 2.06653 A5 2.13500 -0.00533 -0.02948 0.00000 -0.02948 2.10552 A6 2.08858 0.01401 0.02254 0.00000 0.02254 2.11112 A7 2.07879 -0.00574 -0.00069 0.00000 -0.00065 2.07814 A8 2.06663 0.01228 0.03821 0.00000 0.03824 2.10487 A9 2.13761 -0.00654 -0.03747 0.00000 -0.03743 2.10018 A10 2.09732 0.00641 0.00679 0.00000 0.00680 2.10412 A11 2.08592 -0.00680 -0.00655 0.00000 -0.00655 2.07937 A12 2.09989 0.00037 -0.00022 0.00000 -0.00022 2.09966 A13 2.11603 0.00067 -0.00992 0.00000 -0.00993 2.10610 A14 2.08804 0.00300 0.00856 0.00000 0.00857 2.09661 A15 2.07909 -0.00367 0.00138 0.00000 0.00138 2.08047 A16 2.11494 0.00070 -0.00950 0.00000 -0.00951 2.10544 A17 2.09000 0.00325 0.00773 0.00000 0.00773 2.09773 A18 2.07823 -0.00395 0.00177 0.00000 0.00178 2.08001 A19 2.10546 0.00861 0.00189 0.00000 0.00189 2.10735 A20 2.10380 0.00588 0.00310 0.00000 0.00310 2.10690 A21 2.07393 -0.01450 -0.00500 0.00000 -0.00500 2.06893 A22 2.09611 0.00523 0.00642 0.00000 0.00645 2.10256 A23 2.09761 0.00434 0.00359 0.00000 0.00362 2.10123 A24 2.08925 -0.00957 -0.00990 0.00000 -0.00987 2.07938 D1 -0.00765 0.00046 0.00927 0.00000 0.00931 0.00166 D2 3.13173 -0.00089 0.00629 0.00000 0.00633 3.13806 D3 3.13338 -0.00024 0.00676 0.00000 0.00674 3.14012 D4 -0.01043 -0.00159 0.00377 0.00000 0.00377 -0.00666 D5 0.00189 -0.00034 -0.00329 0.00000 -0.00336 -0.00146 D6 3.14043 -0.00082 -0.00268 0.00000 -0.00273 3.13771 D7 -3.13913 0.00036 -0.00074 0.00000 -0.00076 -3.13989 D8 -0.00059 -0.00012 -0.00013 0.00000 -0.00013 -0.00072 D9 0.01012 0.00033 -0.00826 0.00000 -0.00828 0.00184 D10 -3.11285 0.00102 -0.02517 0.00000 -0.02488 -3.13773 D11 -3.12931 0.00167 -0.00512 0.00000 -0.00523 -3.13454 D12 0.03089 0.00236 -0.02203 0.00000 -0.02183 0.00907 D13 -3.11066 0.00024 -0.02711 0.00000 -0.02713 -3.13779 D14 0.03097 -0.00102 -0.03052 0.00000 -0.03054 0.00043 D15 0.02868 -0.00116 -0.03022 0.00000 -0.03020 -0.00152 D16 -3.11287 -0.00242 -0.03363 0.00000 -0.03361 3.13670 D17 -0.00706 -0.00137 0.00136 0.00000 0.00135 -0.00571 D18 -3.13706 0.00044 -0.00195 0.00000 -0.00202 -3.13908 D19 3.11513 -0.00187 0.01846 0.00000 0.01874 3.13387 D20 -0.01488 -0.00007 0.01515 0.00000 0.01538 0.00050 D21 1.41200 -0.02275 -0.05964 0.00000 -0.05965 1.35235 D22 -1.75204 -0.02299 -0.04305 0.00000 -0.04306 -1.79511 D23 -1.71031 -0.02205 -0.07689 0.00000 -0.07688 -1.78720 D24 1.40883 -0.02230 -0.06030 0.00000 -0.06030 1.34853 D25 0.00118 0.00151 0.00480 0.00000 0.00486 0.00604 D26 -3.13247 0.00218 0.00063 0.00000 0.00063 -3.13184 D27 3.13109 -0.00036 0.00811 0.00000 0.00822 3.13932 D28 -0.00256 0.00031 0.00394 0.00000 0.00399 0.00143 D29 0.00150 -0.00062 -0.00390 0.00000 -0.00395 -0.00244 D30 -3.13706 -0.00015 -0.00451 0.00000 -0.00458 3.14155 D31 3.13519 -0.00125 0.00025 0.00000 0.00028 3.13547 D32 -0.00337 -0.00079 -0.00036 0.00000 -0.00035 -0.00372 Item Value Threshold Converged? Maximum Force 0.126295 0.000450 NO RMS Force 0.017965 0.000300 NO Maximum Displacement 0.205370 0.001800 NO RMS Displacement 0.048894 0.001200 NO Predicted change in Energy=-1.099790D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.003712 0.879118 -0.004441 2 6 0 -2.559682 0.844977 -0.003874 3 6 0 -1.844399 2.096045 0.003237 4 6 0 -2.586285 3.322287 0.011765 5 6 0 -3.952711 3.307627 0.006430 6 6 0 -4.670624 2.066942 -0.000338 7 1 0 -4.557823 -0.062563 -0.011204 8 1 0 -2.045062 4.271657 0.014764 9 1 0 -4.511392 4.247008 0.003782 10 1 0 -5.763365 2.083729 -0.004472 11 6 0 -1.892639 -0.344509 -0.003843 12 6 0 -0.436634 2.116769 -0.000597 13 1 0 -0.819190 -0.371861 0.000089 14 1 0 -2.428917 -1.273350 -0.004638 15 1 0 0.106059 1.931558 -0.903538 16 1 0 0.104066 2.323400 0.899102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444434 0.000000 3 C 2.478629 1.441129 0.000000 4 C 2.824612 2.477502 1.433225 0.000000 5 C 2.429069 2.829361 2.431650 1.366515 0.000000 6 C 1.362246 2.439116 2.826377 2.433209 1.433438 7 H 1.092633 2.194595 3.467343 3.917231 3.424128 8 H 3.917397 3.465158 2.184876 1.092811 2.137417 9 H 3.405949 3.922122 3.426294 2.135698 1.092962 10 H 2.132479 3.434835 3.918993 3.410004 2.185523 11 C 2.440060 1.363754 2.441042 3.731861 4.193102 12 C 3.775690 2.474833 1.407923 2.464635 3.712276 13 H 3.421425 2.123682 2.672382 4.095057 4.832973 14 H 2.667039 2.122359 3.419729 4.598360 4.827776 15 H 4.336614 3.015995 2.157217 3.165537 4.381235 16 H 4.447042 3.177523 2.156567 3.003852 4.268841 6 7 8 9 10 6 C 0.000000 7 H 2.132518 0.000000 8 H 3.428494 5.010001 0.000000 9 H 2.185877 4.309847 2.466477 0.000000 10 H 1.092878 2.461696 4.314299 2.499456 0.000000 11 C 3.678629 2.680065 4.618720 5.285826 4.569339 12 C 4.234283 4.661952 2.689018 4.597998 5.326835 13 H 4.558652 3.751422 4.802628 5.913232 5.520399 14 H 4.022788 2.449140 5.558311 5.900095 4.731651 15 H 4.863209 5.150201 3.308574 5.244558 5.939833 16 H 4.865432 5.315513 3.032575 5.079794 5.941433 11 12 13 14 15 11 C 0.000000 12 C 2.859694 0.000000 13 H 1.073805 2.517862 0.000000 14 H 1.072539 3.932189 1.844973 0.000000 15 H 3.159862 1.069636 2.641660 4.183965 0.000000 16 H 3.452518 1.069818 2.987484 4.491031 1.844738 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 -0.738146 1.386602 -0.002714 2 6 0 0.557310 0.747710 -0.002062 3 6 0 0.611427 -0.692399 0.000891 4 6 0 -0.614236 -1.435289 0.000756 5 6 0 -1.818297 -0.789081 0.004586 6 6 0 -1.879557 0.643044 0.001365 7 1 0 -0.792802 2.477867 -0.003541 8 1 0 -0.574553 -2.527370 0.005392 9 1 0 -2.748658 -1.362591 0.013672 10 1 0 -2.855665 1.134556 0.004509 11 6 0 1.699597 1.492651 -0.010286 12 6 0 1.849334 -1.363072 0.006316 13 1 0 2.663505 1.019441 -0.013327 14 1 0 1.654777 2.564232 -0.016969 15 1 0 2.418373 -1.444030 0.908404 16 1 0 2.230434 -1.803100 -0.891264 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3205713 2.3368088 1.3838582 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 187.1833209340 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: "\\icnas3.cc.ic.ac.uk\ja1915\Xyleleneoptminimumexcercise3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000570 0.000504 -0.004340 Ang= -0.50 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000619 -0.000606 0.004854 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.153350851310 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0062 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 -0.020581036 0.009087169 0.001030072 2 6 0.008568906 -0.026775874 -0.021093618 3 6 0.036569272 0.009892240 0.000507847 4 6 -0.015194998 0.011154035 0.021840616 5 6 0.010594236 0.011575322 0.000065013 6 6 -0.005049905 -0.015065402 0.000948902 7 1 0.002699141 0.000352490 -0.001034256 8 1 0.001108821 -0.002582975 -0.000310763 9 1 -0.000697140 -0.002470866 -0.002264049 10 1 0.001752883 0.002010464 -0.000014409 11 6 -0.008391708 0.013022275 0.001457524 12 6 -0.024504845 -0.000400831 -0.001945329 13 1 0.003036252 -0.005528864 0.000117606 14 1 0.003207012 -0.005123884 0.000872757 15 1 0.003879612 -0.021452992 0.005428909 16 1 0.003003497 0.022307692 -0.005606822 ------------------------------------------------------------------- Cartesian Forces: Max 0.036569272 RMS 0.011647319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021410687 RMS 0.006655943 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 1 3 2 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00554 0.00951 0.01051 0.01178 0.01564 Eigenvalues --- 0.01844 0.02309 0.02604 0.02717 0.02890 Eigenvalues --- 0.02990 0.03745 0.06963 0.07447 0.09032 Eigenvalues --- 0.09579 0.10287 0.10834 0.10877 0.11030 Eigenvalues --- 0.12146 0.13890 0.14930 0.15506 0.15666 Eigenvalues --- 0.23362 0.24784 0.25731 0.25962 0.26106 Eigenvalues --- 0.26237 0.27184 0.27461 0.27540 0.30233 Eigenvalues --- 0.36467 0.50401 0.52489 0.53547 0.54159 Eigenvalues --- 0.66447 0.83276 RFO step: Lambda=-1.99508063D-02 EMin= 5.54090707D-03 Quartic linear search produced a step of -0.00110. Iteration 1 RMS(Cart)= 0.12722573 RMS(Int)= 0.01345053 Iteration 2 RMS(Cart)= 0.01604813 RMS(Int)= 0.00123152 Iteration 3 RMS(Cart)= 0.00029514 RMS(Int)= 0.00119858 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00119858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72958 0.01611 -0.00003 0.01384 0.01363 2.74321 R2 2.57427 -0.00452 0.00001 -0.00787 -0.00808 2.56619 R3 2.06478 -0.00167 0.00001 -0.00575 -0.00574 2.05903 R4 2.72334 0.02141 -0.00004 0.04328 0.04338 2.76672 R5 2.57712 -0.00312 0.00014 0.02638 0.02652 2.60365 R6 2.70840 0.01246 -0.00002 0.02152 0.02171 2.73011 R7 2.66059 -0.01761 0.00011 -0.06587 -0.06576 2.59482 R8 2.58234 -0.00470 0.00001 -0.01388 -0.01373 2.56861 R9 2.06511 -0.00170 0.00001 -0.00506 -0.00505 2.06006 R10 2.70880 0.01033 -0.00002 0.01488 0.01478 2.72359 R11 2.06540 -0.00176 0.00001 -0.00467 -0.00466 2.06074 R12 2.06524 -0.00172 0.00001 -0.00450 -0.00450 2.06074 R13 2.02920 0.00318 0.00000 0.01492 0.01492 2.04412 R14 2.02680 0.00283 0.00000 0.01454 0.01454 2.04135 R15 2.02132 0.00110 0.00000 0.01265 0.01265 2.03397 R16 2.02166 0.00111 0.00000 0.01427 0.01428 2.03594 A1 2.10603 0.00254 0.00001 0.00320 0.00278 2.10881 A2 2.07902 -0.00349 0.00000 -0.02078 -0.02059 2.05843 A3 2.09814 0.00095 0.00000 0.01761 0.01780 2.11594 A4 2.06653 -0.00564 0.00001 -0.00579 -0.00567 2.06086 A5 2.10552 0.00179 -0.00003 0.04658 0.04643 2.15195 A6 2.11112 0.00385 0.00002 -0.04084 -0.04088 2.07024 A7 2.07814 -0.00316 0.00000 -0.01018 -0.01151 2.06663 A8 2.10487 0.00287 0.00003 -0.06648 -0.06803 2.03684 A9 2.10018 0.00029 -0.00003 0.07646 0.07365 2.17382 A10 2.10412 0.00243 0.00001 0.00436 0.00454 2.10866 A11 2.07937 -0.00353 -0.00001 -0.02194 -0.02226 2.05712 A12 2.09966 0.00110 0.00000 0.01732 0.01685 2.11652 A13 2.10610 0.00199 -0.00001 0.00456 0.00454 2.11065 A14 2.09661 0.00094 0.00001 0.01271 0.01259 2.10920 A15 2.08047 -0.00293 0.00000 -0.01734 -0.01748 2.06299 A16 2.10544 0.00184 -0.00001 0.00383 0.00353 2.10897 A17 2.09773 0.00118 0.00001 0.01428 0.01443 2.11216 A18 2.08001 -0.00302 0.00000 -0.01813 -0.01799 2.06202 A19 2.10735 0.00376 0.00000 0.03912 0.03911 2.14646 A20 2.10690 0.00353 0.00000 0.03006 0.03006 2.13696 A21 2.06893 -0.00729 0.00000 -0.06920 -0.06921 1.99972 A22 2.10256 0.00250 0.00001 0.02433 0.02394 2.12650 A23 2.10123 0.00201 0.00000 0.03571 0.03531 2.13654 A24 2.07938 -0.00451 -0.00001 -0.06032 -0.06073 2.01865 D1 0.00166 0.00028 0.00001 -0.05500 -0.05608 -0.05442 D2 3.13806 -0.00067 0.00001 -0.06684 -0.06878 3.06928 D3 3.14012 -0.00036 0.00001 -0.04791 -0.04804 3.09208 D4 -0.00666 -0.00131 0.00000 -0.05975 -0.06074 -0.06741 D5 -0.00146 -0.00035 0.00000 0.01614 0.01666 0.01519 D6 3.13771 -0.00074 0.00000 0.00999 0.01064 -3.13484 D7 -3.13989 0.00030 0.00000 0.00904 0.00842 -3.13147 D8 -0.00072 -0.00009 0.00000 0.00289 0.00241 0.00169 D9 0.00184 0.00052 -0.00001 0.06473 0.06530 0.06714 D10 -3.13773 0.00085 -0.00002 0.17913 0.17431 -2.96342 D11 -3.13454 0.00147 0.00000 0.07633 0.07713 -3.05741 D12 0.00907 0.00181 -0.00002 0.19073 0.18614 0.19521 D13 -3.13779 0.00059 -0.00002 0.22080 0.22109 -2.91670 D14 0.00043 -0.00025 -0.00003 0.21388 0.21417 0.21460 D15 -0.00152 -0.00041 -0.00003 0.20877 0.20843 0.20691 D16 3.13670 -0.00125 -0.00003 0.20185 0.20151 -2.94498 D17 -0.00571 -0.00130 0.00000 -0.03720 -0.03718 -0.04289 D18 -3.13908 0.00035 0.00000 -0.00116 -0.00054 -3.13962 D19 3.13387 -0.00163 0.00002 -0.15145 -0.15564 2.97823 D20 0.00050 0.00002 0.00001 -0.11541 -0.11900 -0.11850 D21 1.35235 -0.01949 -0.00005 -0.21820 -0.21858 1.13377 D22 -1.79511 -0.02017 -0.00004 -0.27368 -0.27403 -2.06913 D23 -1.78720 -0.01915 -0.00007 -0.10225 -0.10202 -1.88922 D24 1.34853 -0.01982 -0.00005 -0.15773 -0.15746 1.19107 D25 0.00604 0.00128 0.00000 -0.00237 -0.00291 0.00313 D26 -3.13184 0.00196 0.00000 0.02185 0.02244 -3.10940 D27 3.13932 -0.00042 0.00001 -0.03901 -0.04099 3.09832 D28 0.00143 0.00026 0.00000 -0.01479 -0.01565 -0.01421 D29 -0.00244 -0.00044 0.00000 0.01341 0.01409 0.01164 D30 3.14155 -0.00006 0.00000 0.01945 0.01989 -3.12175 D31 3.13547 -0.00110 0.00000 -0.01053 -0.01055 3.12493 D32 -0.00372 -0.00073 0.00000 -0.00448 -0.00474 -0.00846 Item Value Threshold Converged? Maximum Force 0.021411 0.000450 NO RMS Force 0.006656 0.000300 NO Maximum Displacement 0.633341 0.001800 NO RMS Displacement 0.133912 0.001200 NO Predicted change in Energy=-1.503777D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.019349 0.895179 -0.061560 2 6 0 -2.570501 0.851713 0.017335 3 6 0 -1.844194 2.122261 0.058886 4 6 0 -2.606545 3.348608 0.104621 5 6 0 -3.964842 3.326268 0.058987 6 6 0 -4.682610 2.079794 -0.032352 7 1 0 -4.554949 -0.050446 -0.139924 8 1 0 -2.056773 4.289521 0.133441 9 1 0 -4.539788 4.252874 0.063382 10 1 0 -5.771237 2.115754 -0.085112 11 6 0 -1.851023 -0.321866 0.075366 12 6 0 -0.480094 2.058179 -0.084598 13 1 0 -0.801589 -0.356987 0.335239 14 1 0 -2.296136 -1.285032 -0.127350 15 1 0 -0.020400 1.720870 -0.997504 16 1 0 0.197718 2.392143 0.683369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451646 0.000000 3 C 2.500308 1.464083 0.000000 4 C 2.836009 2.498679 1.444713 0.000000 5 C 2.434686 2.840659 2.438602 1.359248 0.000000 6 C 1.357970 2.443697 2.840199 2.436944 1.441259 7 H 1.089594 2.185556 3.479709 3.925512 3.433655 8 H 3.925722 3.477919 2.178936 1.090136 2.138721 9 H 3.400086 3.930408 3.435951 2.134673 1.090496 10 H 2.135292 3.442820 3.929688 3.401648 2.179259 11 C 2.490298 1.377790 2.444192 3.747539 4.216323 12 C 3.725510 2.415730 1.373122 2.494555 3.711083 13 H 3.475535 2.165887 2.703713 4.128254 4.863008 14 H 2.779768 2.159141 3.442177 4.649815 4.907483 15 H 4.189194 2.878948 2.145530 3.248438 4.387721 16 H 4.536461 3.237216 2.152259 3.018884 4.311537 6 7 8 9 10 6 C 0.000000 7 H 2.136771 0.000000 8 H 3.435898 5.015070 0.000000 9 H 2.179872 4.308147 2.484273 0.000000 10 H 1.090498 2.484911 4.309324 2.470992 0.000000 11 C 3.714493 2.726030 4.616340 5.306397 4.619072 12 C 4.202896 4.588443 2.740866 4.617326 5.291457 13 H 4.597319 3.795716 4.817286 5.941284 5.566735 14 H 4.126298 2.574218 5.585781 5.978190 4.862454 15 H 4.774572 4.943191 3.467538 5.287853 5.836139 16 H 4.942410 5.406654 2.997531 5.127442 6.024565 11 12 13 14 15 11 C 0.000000 12 C 2.751299 0.000000 13 H 1.081701 2.472377 0.000000 14 H 1.080236 3.804852 1.819045 0.000000 15 H 2.945335 1.076333 2.589198 3.869314 0.000000 16 H 3.454396 1.077374 2.945764 4.516436 1.823052 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 -0.696500 1.411415 0.049360 2 6 0 0.581822 0.727126 -0.020758 3 6 0 0.579930 -0.736891 -0.034587 4 6 0 -0.691493 -1.422354 -0.063206 5 6 0 -1.858639 -0.726646 -0.026935 6 6 0 -1.861149 0.713185 0.037165 7 1 0 -0.690630 2.499461 0.107116 8 1 0 -0.682565 -2.512423 -0.071418 9 1 0 -2.818275 -1.244534 -0.018395 10 1 0 -2.823310 1.224356 0.083390 11 6 0 1.789470 1.386176 -0.095215 12 6 0 1.795705 -1.356943 0.116703 13 1 0 2.716536 0.889847 -0.348758 14 1 0 1.882972 2.446793 0.087149 15 1 0 2.365243 -1.275685 1.026382 16 1 0 2.215157 -1.998225 -0.640629 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3944745 2.2934069 1.3838397 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 187.0356231722 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: "\\icnas3.cc.ic.ac.uk\ja1915\Xyleleneoptminimumexcercise3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 0.004259 0.000404 0.019074 Ang= 2.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.138426631503 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0056 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 -0.009068627 0.002915608 -0.002244139 2 6 0.017805311 -0.027769616 -0.014268415 3 6 0.005002028 -0.005360403 -0.004763348 4 6 -0.004382774 0.005711015 0.019524731 5 6 0.007012501 0.007170684 -0.000443364 6 6 -0.002621029 -0.010739066 0.000611335 7 1 0.000722355 -0.000127424 -0.000617677 8 1 0.000616726 -0.000709536 0.000813819 9 1 -0.000267755 -0.000758686 -0.001345693 10 1 0.000633782 0.000620163 0.000349394 11 6 -0.017992076 0.019984797 -0.000397756 12 6 0.002295169 0.010404056 0.002231422 13 1 -0.001342208 -0.000131687 -0.003619544 14 1 -0.000104799 0.001106637 0.004460340 15 1 0.001291629 -0.020340164 0.008594149 16 1 0.000399769 0.018023622 -0.008885256 ------------------------------------------------------------------- Cartesian Forces: Max 0.027769616 RMS 0.009010685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027985554 RMS 0.006196454 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= -1.49D-02 DEPred=-1.50D-02 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 7.13D-01 DXNew= 8.4853D-01 2.1375D+00 Trust test= 9.92D-01 RLast= 7.13D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00769 0.01037 0.01077 0.01171 0.01567 Eigenvalues --- 0.01842 0.02265 0.02603 0.02707 0.02889 Eigenvalues --- 0.02998 0.03745 0.06859 0.07154 0.09016 Eigenvalues --- 0.09596 0.10266 0.10824 0.10856 0.10962 Eigenvalues --- 0.11163 0.13568 0.14358 0.15417 0.15543 Eigenvalues --- 0.21602 0.25572 0.25773 0.25963 0.26184 Eigenvalues --- 0.26490 0.26794 0.27535 0.27557 0.33560 Eigenvalues --- 0.36039 0.41480 0.52617 0.52848 0.54527 Eigenvalues --- 0.63763 0.85783 RFO step: Lambda=-1.39079837D-02 EMin= 7.69271719D-03 Quartic linear search produced a step of 0.84547. Iteration 1 RMS(Cart)= 0.14915546 RMS(Int)= 0.02875921 Iteration 2 RMS(Cart)= 0.03892752 RMS(Int)= 0.00245885 Iteration 3 RMS(Cart)= 0.00164780 RMS(Int)= 0.00201550 Iteration 4 RMS(Cart)= 0.00000249 RMS(Int)= 0.00201550 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00201550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74321 0.00652 0.01152 0.00660 0.01742 2.76063 R2 2.56619 -0.00439 -0.00683 0.00525 -0.00185 2.56434 R3 2.05903 -0.00020 -0.00486 0.00012 -0.00473 2.05430 R4 2.76672 0.01141 0.03667 0.03136 0.06793 2.83465 R5 2.60365 -0.02799 0.02243 -0.07152 -0.04909 2.55456 R6 2.73011 0.00556 0.01835 -0.00439 0.01418 2.74429 R7 2.59482 0.00338 -0.05560 0.08277 0.02717 2.62199 R8 2.56861 -0.00281 -0.01161 0.00730 -0.00376 2.56485 R9 2.06006 -0.00028 -0.00427 0.00037 -0.00391 2.05615 R10 2.72359 0.00722 0.01250 -0.00205 0.01079 2.73437 R11 2.06074 -0.00051 -0.00394 -0.00064 -0.00458 2.05615 R12 2.06074 -0.00063 -0.00380 -0.00012 -0.00392 2.05683 R13 2.04412 -0.00217 0.01262 0.00009 0.01270 2.05682 R14 2.04135 -0.00178 0.01230 0.00293 0.01522 2.05657 R15 2.03397 -0.00036 0.01070 -0.00143 0.00927 2.04325 R16 2.03594 -0.00050 0.01207 -0.00059 0.01148 2.04742 A1 2.10881 0.00100 0.00235 0.00774 0.00793 2.11674 A2 2.05843 -0.00119 -0.01741 -0.00600 -0.02242 2.03601 A3 2.11594 0.00020 0.01505 -0.00179 0.01420 2.13014 A4 2.06086 -0.00117 -0.00479 -0.01764 -0.02350 2.03737 A5 2.15195 -0.00704 0.03925 -0.01270 0.02673 2.17868 A6 2.07024 0.00819 -0.03456 0.03010 -0.00398 2.06627 A7 2.06663 -0.00298 -0.00973 0.00434 -0.00961 2.05702 A8 2.03684 0.01018 -0.05751 0.01780 -0.04206 1.99479 A9 2.17382 -0.00713 0.06227 -0.02625 0.02969 2.20351 A10 2.10866 0.00145 0.00384 0.00058 0.00374 2.11240 A11 2.05712 -0.00167 -0.01882 -0.00027 -0.01922 2.03790 A12 2.11652 0.00020 0.01425 -0.00072 0.01294 2.12946 A13 2.11065 0.00111 0.00384 -0.00062 0.00298 2.11362 A14 2.10920 0.00016 0.01064 0.00113 0.01162 2.12081 A15 2.06299 -0.00126 -0.01478 -0.00056 -0.01547 2.04752 A16 2.10897 0.00057 0.00299 0.00133 0.00344 2.11241 A17 2.11216 0.00039 0.01220 0.00127 0.01391 2.12608 A18 2.06202 -0.00096 -0.01521 -0.00259 -0.01737 2.04465 A19 2.14646 0.00059 0.03307 0.01465 0.04769 2.19416 A20 2.13696 -0.00012 0.02541 0.00904 0.03443 2.17139 A21 1.99972 -0.00048 -0.05851 -0.02376 -0.08229 1.91743 A22 2.12650 0.00187 0.02024 0.00272 0.02250 2.14899 A23 2.13654 0.00002 0.02986 -0.01034 0.01905 2.15560 A24 2.01865 -0.00179 -0.05135 0.00810 -0.04371 1.97494 D1 -0.05442 0.00007 -0.04741 -0.06212 -0.11112 -0.16553 D2 3.06928 -0.00078 -0.05815 -0.07791 -0.13908 2.93020 D3 3.09208 -0.00014 -0.04062 -0.04998 -0.09060 3.00148 D4 -0.06741 -0.00099 -0.05136 -0.06577 -0.11856 -0.18596 D5 0.01519 -0.00018 0.01408 0.01579 0.03127 0.04646 D6 -3.13484 -0.00020 0.00900 0.01765 0.02832 -3.10652 D7 -3.13147 0.00004 0.00712 0.00324 0.00953 -3.12194 D8 0.00169 0.00001 0.00203 0.00509 0.00658 0.00826 D9 0.06714 0.00061 0.05521 0.08031 0.13608 0.20323 D10 -2.96342 0.00038 0.14737 0.12069 0.26053 -2.70289 D11 -3.05741 0.00157 0.06521 0.09577 0.16183 -2.89558 D12 0.19521 0.00134 0.15738 0.13615 0.28628 0.48149 D13 -2.91670 -0.00223 0.18693 0.00929 0.19697 -2.71972 D14 0.21460 -0.00317 0.18107 0.00106 0.18290 0.39750 D15 0.20691 -0.00318 0.17622 -0.00705 0.16841 0.37532 D16 -2.94498 -0.00412 0.17037 -0.01528 0.15433 -2.79064 D17 -0.04289 -0.00140 -0.03143 -0.05485 -0.08691 -0.12979 D18 -3.13962 -0.00083 -0.00045 -0.04461 -0.04456 3.09900 D19 2.97823 0.00007 -0.13159 -0.09542 -0.23328 2.74495 D20 -0.11850 0.00064 -0.10061 -0.08518 -0.19094 -0.30944 D21 1.13377 -0.01877 -0.18480 -0.13763 -0.32284 0.81093 D22 -2.06913 -0.01689 -0.23168 -0.12757 -0.35962 -2.42875 D23 -1.88922 -0.01941 -0.08625 -0.09691 -0.18279 -2.07201 D24 1.19107 -0.01753 -0.13313 -0.08684 -0.21957 0.97150 D25 0.00313 0.00137 -0.00246 0.00727 0.00425 0.00738 D26 -3.10940 0.00120 0.01897 0.00945 0.02990 -3.07950 D27 3.09832 0.00073 -0.03466 -0.00331 -0.04119 3.05714 D28 -0.01421 0.00056 -0.01323 -0.00113 -0.01553 -0.02975 D29 0.01164 -0.00047 0.01191 0.01355 0.02708 0.03873 D30 -3.12175 -0.00045 0.01681 0.01173 0.02976 -3.09199 D31 3.12493 -0.00029 -0.00892 0.01145 0.00290 3.12783 D32 -0.00846 -0.00027 -0.00401 0.00963 0.00558 -0.00289 Item Value Threshold Converged? Maximum Force 0.027986 0.000450 NO RMS Force 0.006196 0.000300 NO Maximum Displacement 0.723592 0.001800 NO RMS Displacement 0.177476 0.001200 NO Predicted change in Energy=-1.290203D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.009680 0.904321 -0.171761 2 6 0 -2.565775 0.831945 0.038047 3 6 0 -1.829895 2.136379 0.121895 4 6 0 -2.614959 3.351427 0.249448 5 6 0 -3.967668 3.324990 0.141604 6 6 0 -4.674524 2.084791 -0.094995 7 1 0 -4.521829 -0.034544 -0.366690 8 1 0 -2.062514 4.283410 0.349986 9 1 0 -4.559120 4.237511 0.178848 10 1 0 -5.754350 2.144222 -0.217927 11 6 0 -1.867006 -0.312401 0.210071 12 6 0 -0.488946 2.058665 -0.225905 13 1 0 -0.908564 -0.401353 0.718147 14 1 0 -2.199345 -1.292480 -0.126641 15 1 0 -0.136212 1.542186 -1.107895 16 1 0 0.298075 2.579763 0.305993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460863 0.000000 3 C 2.521044 1.500032 0.000000 4 C 2.847981 2.528814 1.452218 0.000000 5 C 2.441229 2.862045 2.446070 1.357260 0.000000 6 C 1.356989 2.456450 2.853352 2.442298 1.446968 7 H 1.087089 2.177330 3.492582 3.934537 3.442663 8 H 3.934707 3.501883 2.171608 1.088069 2.142804 9 H 3.396316 3.948560 3.444803 2.137731 1.088070 10 H 2.140878 3.457544 3.939148 3.395816 2.171568 11 C 2.493444 1.351813 2.450647 3.739601 4.200962 12 C 3.705538 2.426465 1.387497 2.533204 3.720235 13 H 3.480466 2.174835 2.764860 4.149074 4.855528 14 H 2.846978 2.162076 3.457648 4.677611 4.951762 15 H 4.035713 2.778561 2.175778 3.355580 4.406778 16 H 4.646731 3.365754 2.181454 3.014038 4.333469 6 7 8 9 10 6 C 0.000000 7 H 2.142129 0.000000 8 H 3.443041 5.020616 0.000000 9 H 2.173134 4.306908 2.502886 0.000000 10 H 1.088425 2.507641 4.304452 2.442921 0.000000 11 C 3.704288 2.730923 4.602095 5.286790 4.618401 12 C 4.187706 4.545931 2.785185 4.634383 5.266105 13 H 4.585255 3.790396 4.838816 5.927601 5.553182 14 H 4.187298 2.652160 5.597896 6.020187 4.945433 15 H 4.681524 4.719015 3.653815 5.336909 5.719962 16 H 5.013236 5.524363 2.911482 5.133872 6.090652 11 12 13 14 15 11 C 0.000000 12 C 2.776883 0.000000 13 H 1.088423 2.668146 0.000000 14 H 1.088292 3.763707 1.781541 0.000000 15 H 2.858701 1.081239 2.776383 3.640702 0.000000 16 H 3.614055 1.083449 3.242361 4.628018 1.806724 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 -0.666419 1.416625 0.154052 2 6 0 0.609425 0.732290 -0.040959 3 6 0 0.572486 -0.766866 -0.076479 4 6 0 -0.724970 -1.411538 -0.176191 5 6 0 -1.872435 -0.692395 -0.085029 6 6 0 -1.842640 0.741671 0.105455 7 1 0 -0.624058 2.490998 0.314330 8 1 0 -0.728678 -2.497617 -0.241867 9 1 0 -2.848115 -1.173723 -0.101416 10 1 0 -2.799687 1.247808 0.217500 11 6 0 1.794889 1.350874 -0.239525 12 6 0 1.765745 -1.375970 0.284456 13 1 0 2.660691 0.919889 -0.738827 14 1 0 2.013561 2.373054 0.063311 15 1 0 2.338183 -1.085106 1.154393 16 1 0 2.171621 -2.243450 -0.222106 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3351920 2.2750061 1.3880271 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 186.5466760827 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: "\\icnas3.cc.ic.ac.uk\ja1915\Xyleleneoptminimumexcercise3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.003404 -0.000511 0.008641 Ang= 1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.125232016346 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0051 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 -0.003089808 0.002366969 -0.003964894 2 6 0.009842438 0.010315287 -0.003549608 3 6 0.020729248 -0.023210886 -0.020356804 4 6 0.002039454 0.000627736 0.013689224 5 6 0.008866979 0.003788159 -0.000619743 6 6 0.001554293 -0.010691967 0.000036306 7 1 -0.001267125 -0.000406550 -0.000455504 8 1 -0.000206664 0.000878877 0.002216428 9 1 0.000265854 0.000775880 0.000051345 10 1 -0.000305343 -0.000930493 0.000157234 11 6 -0.003261172 -0.005757637 -0.000851887 12 6 -0.022401803 0.016718967 0.011316480 13 1 -0.000708237 0.006331982 -0.008386048 14 1 -0.005317561 0.004171906 0.006892697 15 1 -0.000801310 -0.015057348 0.012870616 16 1 -0.005939241 0.010079118 -0.009045843 ------------------------------------------------------------------- Cartesian Forces: Max 0.023210886 RMS 0.008910154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032617687 RMS 0.006242129 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 5 6 DE= -1.32D-02 DEPred=-1.29D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.07D-01 DXNew= 1.4270D+00 2.7220D+00 Trust test= 1.02D+00 RLast= 9.07D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00685 0.01043 0.01167 0.01269 0.01620 Eigenvalues --- 0.01843 0.02230 0.02602 0.02734 0.02888 Eigenvalues --- 0.03025 0.03751 0.06474 0.07398 0.08869 Eigenvalues --- 0.09419 0.09889 0.10376 0.10805 0.10867 Eigenvalues --- 0.11047 0.12871 0.14494 0.15411 0.15689 Eigenvalues --- 0.19213 0.25715 0.25757 0.25962 0.26190 Eigenvalues --- 0.26738 0.26965 0.27538 0.27580 0.34204 Eigenvalues --- 0.35969 0.45071 0.52557 0.53126 0.55866 Eigenvalues --- 0.62970 0.84097 RFO step: Lambda=-1.46247896D-02 EMin= 6.85048939D-03 Quartic linear search produced a step of 0.39230. Iteration 1 RMS(Cart)= 0.12777862 RMS(Int)= 0.00995779 Iteration 2 RMS(Cart)= 0.01255036 RMS(Int)= 0.00096813 Iteration 3 RMS(Cart)= 0.00022278 RMS(Int)= 0.00094583 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00094583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76063 0.00039 0.00683 0.00051 0.00684 2.76747 R2 2.56434 -0.00826 -0.00073 -0.00033 -0.00071 2.56363 R3 2.05430 0.00103 -0.00186 -0.00120 -0.00306 2.05124 R4 2.83465 -0.00849 0.02665 0.03214 0.05795 2.89260 R5 2.55456 -0.00912 -0.01926 0.04800 0.02875 2.58330 R6 2.74429 -0.00161 0.00556 0.01626 0.02152 2.76581 R7 2.62199 -0.03262 0.01066 -0.10712 -0.09646 2.52553 R8 2.56485 -0.00592 -0.00147 -0.00328 -0.00422 2.56063 R9 2.05615 0.00085 -0.00153 -0.00030 -0.00183 2.05432 R10 2.73437 0.00544 0.00423 0.00553 0.01062 2.74499 R11 2.05615 0.00051 -0.00180 -0.00066 -0.00246 2.05369 R12 2.05683 0.00023 -0.00154 -0.00205 -0.00359 2.05324 R13 2.05682 -0.00506 0.00498 -0.00817 -0.00319 2.05363 R14 2.05657 -0.00427 0.00597 -0.00829 -0.00232 2.05425 R15 2.04325 -0.00357 0.00364 0.00215 0.00579 2.04903 R16 2.04742 -0.00391 0.00450 0.00209 0.00659 2.05401 A1 2.11674 -0.00140 0.00311 -0.00460 -0.00397 2.11277 A2 2.03601 0.00167 -0.00879 0.00289 -0.00477 2.03124 A3 2.13014 -0.00025 0.00557 0.00145 0.00811 2.13825 A4 2.03737 0.00259 -0.00922 0.00695 -0.00557 2.03179 A5 2.17868 -0.00700 0.01049 -0.01261 -0.00064 2.17803 A6 2.06627 0.00440 -0.00156 0.00554 0.00558 2.07185 A7 2.05702 -0.00025 -0.00377 -0.02849 -0.03596 2.02106 A8 1.99479 0.00940 -0.01650 0.04811 0.03182 2.02660 A9 2.20351 -0.00846 0.01165 -0.01580 -0.00461 2.19891 A10 2.11240 -0.00041 0.00147 0.00714 0.00657 2.11896 A11 2.03790 0.00081 -0.00754 -0.00342 -0.01027 2.02763 A12 2.12946 -0.00032 0.00508 -0.00414 0.00168 2.13114 A13 2.11362 0.00008 0.00117 0.00426 0.00476 2.11838 A14 2.12081 -0.00071 0.00456 -0.00303 0.00176 2.12257 A15 2.04752 0.00069 -0.00607 -0.00081 -0.00655 2.04097 A16 2.11241 -0.00066 0.00135 -0.00145 -0.00100 2.11141 A17 2.12608 -0.00061 0.00546 -0.00020 0.00571 2.13179 A18 2.04465 0.00127 -0.00682 0.00169 -0.00468 2.03997 A19 2.19416 -0.00400 0.01871 -0.02949 -0.01078 2.18337 A20 2.17139 -0.00173 0.01351 -0.00857 0.00493 2.17631 A21 1.91743 0.00573 -0.03228 0.03821 0.00592 1.92335 A22 2.14899 -0.00032 0.00882 0.01944 0.02819 2.17719 A23 2.15560 -0.00199 0.00748 0.00185 0.00926 2.16486 A24 1.97494 0.00263 -0.01715 -0.01959 -0.03681 1.93813 D1 -0.16553 0.00021 -0.04359 -0.06882 -0.11321 -0.27875 D2 2.93020 0.00005 -0.05456 -0.07187 -0.12740 2.80280 D3 3.00148 -0.00010 -0.03554 -0.05795 -0.09379 2.90769 D4 -0.18596 -0.00025 -0.04651 -0.06100 -0.10798 -0.29395 D5 0.04646 -0.00048 0.01227 0.00981 0.02222 0.06869 D6 -3.10652 -0.00017 0.01111 0.01462 0.02654 -3.07998 D7 -3.12194 -0.00014 0.00374 -0.00163 0.00139 -3.12055 D8 0.00826 0.00018 0.00258 0.00318 0.00571 0.01397 D9 0.20323 0.00073 0.05339 0.09981 0.15260 0.35583 D10 -2.70289 -0.00094 0.10221 0.08598 0.18683 -2.51606 D11 -2.89558 0.00118 0.06348 0.10316 0.16604 -2.72955 D12 0.48149 -0.00049 0.11231 0.08933 0.20026 0.68174 D13 -2.71972 -0.00647 0.07727 -0.08597 -0.00846 -2.72818 D14 0.39750 -0.00662 0.07175 -0.07659 -0.00459 0.39291 D15 0.37532 -0.00668 0.06607 -0.08904 -0.02322 0.35210 D16 -2.79064 -0.00682 0.06054 -0.07966 -0.01935 -2.81000 D17 -0.12979 -0.00141 -0.03409 -0.07897 -0.11294 -0.24273 D18 3.09900 -0.00239 -0.01748 -0.07349 -0.09036 3.00865 D19 2.74495 0.00334 -0.09152 -0.05411 -0.14624 2.59871 D20 -0.30944 0.00236 -0.07491 -0.04863 -0.12367 -0.43310 D21 0.81093 -0.01482 -0.12665 -0.12760 -0.25511 0.55581 D22 -2.42875 -0.01040 -0.14108 -0.10589 -0.24783 -2.67658 D23 -2.07201 -0.01826 -0.07171 -0.14193 -0.21277 -2.28478 D24 0.97150 -0.01384 -0.08614 -0.12022 -0.20549 0.76601 D25 0.00738 0.00149 0.00167 0.02278 0.02560 0.03298 D26 -3.07950 0.00003 0.01173 0.01358 0.02654 -3.05296 D27 3.05714 0.00258 -0.01616 0.01709 0.00109 3.05823 D28 -0.02975 0.00112 -0.00609 0.00789 0.00203 -0.02771 D29 0.03873 -0.00067 0.01063 0.01577 0.02740 0.06612 D30 -3.09199 -0.00096 0.01168 0.01119 0.02323 -3.06876 D31 3.12783 0.00069 0.00114 0.02452 0.02673 -3.12863 D32 -0.00289 0.00040 0.00219 0.01993 0.02256 0.01968 Item Value Threshold Converged? Maximum Force 0.032618 0.000450 NO RMS Force 0.006242 0.000300 NO Maximum Displacement 0.553625 0.001800 NO RMS Displacement 0.131039 0.001200 NO Predicted change in Energy=-9.912133D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.985737 0.909257 -0.268119 2 6 0 -2.557103 0.811421 0.038713 3 6 0 -1.786454 2.131387 0.121355 4 6 0 -2.596736 3.328913 0.348331 5 6 0 -3.943480 3.308794 0.200103 6 6 0 -4.647468 2.087756 -0.151282 7 1 0 -4.483299 -0.013994 -0.547919 8 1 0 -2.049813 4.249491 0.535936 9 1 0 -4.539854 4.213047 0.288019 10 1 0 -5.717775 2.168908 -0.319801 11 6 0 -1.897007 -0.352873 0.317007 12 6 0 -0.529373 2.108032 -0.331751 13 1 0 -0.972956 -0.427078 0.884123 14 1 0 -2.233337 -1.341903 0.016328 15 1 0 -0.176072 1.479831 -1.141844 16 1 0 0.254152 2.777844 0.013028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464484 0.000000 3 C 2.546004 1.530699 0.000000 4 C 2.857284 2.536769 1.463606 0.000000 5 C 2.445157 2.860937 2.458708 1.355026 0.000000 6 C 1.356613 2.456574 2.874306 2.448589 1.452586 7 H 1.085471 2.176161 3.510493 3.941752 3.448458 8 H 3.943535 3.510683 2.174304 1.087098 2.140950 9 H 3.395786 3.945189 3.455763 2.135659 1.086768 10 H 2.142276 3.458490 3.956174 3.396012 2.172041 11 C 2.509610 1.367025 2.494404 3.747820 4.196370 12 C 3.658902 2.435186 1.336452 2.495406 3.657981 13 H 3.491462 2.181312 2.790939 4.126888 4.821684 14 H 2.866974 2.177644 3.503496 4.696681 4.958563 15 H 3.950000 2.740400 2.147913 3.391068 4.397646 16 H 4.641909 3.430835 2.143296 2.922956 4.235212 6 7 8 9 10 6 C 0.000000 7 H 2.145139 0.000000 8 H 3.448649 5.027315 0.000000 9 H 2.172885 4.309277 2.502618 0.000000 10 H 1.086527 2.518140 4.302913 2.436277 0.000000 11 C 3.706886 2.748062 4.610101 5.275710 4.622032 12 C 4.122098 4.492577 2.765947 4.571560 5.188773 13 H 4.571487 3.813646 4.811564 5.882930 5.540928 14 H 4.197462 2.672835 5.618483 6.020906 4.957831 15 H 4.619975 4.597441 3.741239 5.343929 5.644560 16 H 4.952687 5.527428 2.783421 5.011779 6.012113 11 12 13 14 15 11 C 0.000000 12 C 2.889180 0.000000 13 H 1.086737 2.846383 0.000000 14 H 1.087063 3.863509 1.782844 0.000000 15 H 2.906659 1.084301 2.894109 3.679115 0.000000 16 H 3.810679 1.086937 3.540638 4.812476 1.789877 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 -0.607966 1.425004 0.247952 2 6 0 0.644397 0.723733 -0.042772 3 6 0 0.577501 -0.805205 -0.072941 4 6 0 -0.753338 -1.380745 -0.272345 5 6 0 -1.873967 -0.630074 -0.142805 6 6 0 -1.802929 0.788824 0.159995 7 1 0 -0.524958 2.479545 0.491470 8 1 0 -0.792834 -2.456608 -0.423151 9 1 0 -2.865370 -1.070193 -0.209744 10 1 0 -2.745801 1.305512 0.316734 11 6 0 1.827898 1.335402 -0.349277 12 6 0 1.649919 -1.450345 0.395909 13 1 0 2.641607 0.878436 -0.906102 14 1 0 2.082206 2.358685 -0.084843 15 1 0 2.291914 -1.086058 1.190167 16 1 0 1.944138 -2.448875 0.083170 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2108425 2.2988871 1.4024962 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 186.3446561635 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: "\\icnas3.cc.ic.ac.uk\ja1915\Xyleleneoptminimumexcercise3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 -0.001219 0.000851 0.016488 Ang= -1.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.113816852767 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 1.0046 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 0.000717019 0.003905621 -0.001476827 2 6 0.024617320 -0.002068553 0.005806020 3 6 -0.032374518 -0.029295975 -0.010911994 4 6 0.001985708 -0.000313808 0.009780405 5 6 0.009722350 0.001339177 -0.000233507 6 6 0.004611024 -0.010582010 -0.000419539 7 1 -0.001871631 -0.000704463 -0.000564660 8 1 -0.000373257 0.001298634 0.002641858 9 1 -0.000010920 0.001291856 0.000842193 10 1 -0.000936995 -0.001117717 -0.000485238 11 6 -0.014565874 0.016352663 -0.006136719 12 6 0.019177109 0.013490248 -0.001335835 13 1 0.000067932 0.006115677 -0.009037030 14 1 -0.005851978 0.005614078 0.006022903 15 1 0.001039728 -0.011607750 0.012901045 16 1 -0.005953016 0.006282321 -0.007393074 ------------------------------------------------------------------- Cartesian Forces: Max 0.032374518 RMS 0.009954518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035607068 RMS 0.006687127 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.14D-02 DEPred=-9.91D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.87D-01 DXNew= 2.4000D+00 2.0622D+00 Trust test= 1.15D+00 RLast= 6.87D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00663 0.01043 0.01176 0.01257 0.01644 Eigenvalues --- 0.01829 0.02243 0.02602 0.02774 0.02889 Eigenvalues --- 0.03045 0.03692 0.04936 0.07327 0.07840 Eigenvalues --- 0.09090 0.09818 0.10315 0.10776 0.10862 Eigenvalues --- 0.11017 0.12183 0.14691 0.15245 0.15624 Eigenvalues --- 0.17470 0.25719 0.25754 0.25963 0.26193 Eigenvalues --- 0.26725 0.27135 0.27465 0.27540 0.34024 Eigenvalues --- 0.38515 0.50379 0.52438 0.53654 0.60248 Eigenvalues --- 0.67458 0.82563 RFO step: Lambda=-1.39025306D-02 EMin= 6.63096631D-03 Quartic linear search produced a step of 0.57552. Iteration 1 RMS(Cart)= 0.11150410 RMS(Int)= 0.01713818 Iteration 2 RMS(Cart)= 0.01975365 RMS(Int)= 0.00145852 Iteration 3 RMS(Cart)= 0.00069696 RMS(Int)= 0.00126699 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00126699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76747 -0.00368 0.00394 0.00691 0.01027 2.77774 R2 2.56363 -0.01053 -0.00041 -0.01079 -0.01043 2.55319 R3 2.05124 0.00160 -0.00176 0.00439 0.00263 2.05387 R4 2.89260 -0.02136 0.03335 -0.01195 0.02012 2.91272 R5 2.58330 -0.03561 0.01654 -0.03830 -0.02176 2.56155 R6 2.76581 -0.00249 0.01239 0.00275 0.01443 2.78024 R7 2.52553 0.01186 -0.05552 0.04987 -0.00564 2.51989 R8 2.56063 -0.00814 -0.00243 -0.01072 -0.01251 2.54812 R9 2.05432 0.00137 -0.00106 0.00273 0.00168 2.05600 R10 2.74499 0.00293 0.00611 0.00875 0.01622 2.76121 R11 2.05369 0.00115 -0.00142 0.00309 0.00168 2.05537 R12 2.05324 0.00091 -0.00206 0.00315 0.00109 2.05433 R13 2.05363 -0.00508 -0.00183 -0.00498 -0.00681 2.04682 R14 2.05425 -0.00496 -0.00134 -0.00769 -0.00903 2.04522 R15 2.04903 -0.00257 0.00333 -0.00663 -0.00330 2.04574 R16 2.05401 -0.00276 0.00379 -0.01025 -0.00646 2.04756 A1 2.11277 -0.00129 -0.00228 -0.00107 -0.00644 2.10634 A2 2.03124 0.00202 -0.00275 0.00295 0.00162 2.03286 A3 2.13825 -0.00071 0.00467 -0.00213 0.00394 2.14220 A4 2.03179 0.00358 -0.00321 -0.01832 -0.02614 2.00565 A5 2.17803 -0.00598 -0.00037 -0.00346 -0.00160 2.17643 A6 2.07185 0.00241 0.00321 0.02241 0.02793 2.09978 A7 2.02106 0.00132 -0.02069 0.00829 -0.01772 2.00334 A8 2.02660 0.00618 0.01831 0.04221 0.06239 2.08899 A9 2.19891 -0.00638 -0.00265 -0.02857 -0.03008 2.16883 A10 2.11896 -0.00141 0.00378 -0.01267 -0.01219 2.10677 A11 2.02763 0.00175 -0.00591 0.01081 0.00646 2.03408 A12 2.13114 -0.00018 0.00097 0.00327 0.00580 2.13695 A13 2.11838 -0.00111 0.00274 -0.00235 -0.00082 2.11756 A14 2.12257 -0.00030 0.00101 0.00114 0.00265 2.12522 A15 2.04097 0.00149 -0.00377 0.00224 -0.00102 2.03995 A16 2.11141 -0.00115 -0.00057 0.00312 0.00153 2.11294 A17 2.13179 -0.00069 0.00329 -0.00355 0.00022 2.13201 A18 2.03997 0.00184 -0.00269 0.00048 -0.00173 2.03823 A19 2.18337 -0.00389 -0.00621 -0.02287 -0.02921 2.15416 A20 2.17631 -0.00249 0.00284 -0.00064 0.00206 2.17838 A21 1.92335 0.00639 0.00341 0.02396 0.02724 1.95059 A22 2.17719 -0.00140 0.01623 -0.01906 -0.00324 2.17395 A23 2.16486 -0.00120 0.00533 -0.01557 -0.01064 2.15422 A24 1.93813 0.00291 -0.02118 0.03806 0.01648 1.95461 D1 -0.27875 0.00024 -0.06516 -0.04257 -0.10780 -0.38654 D2 2.80280 0.00043 -0.07332 -0.02922 -0.10312 2.69968 D3 2.90769 -0.00031 -0.05398 -0.03641 -0.09017 2.81753 D4 -0.29395 -0.00012 -0.06215 -0.02307 -0.08549 -0.37944 D5 0.06869 -0.00103 0.01279 -0.00478 0.00829 0.07697 D6 -3.07998 -0.00063 0.01528 0.00324 0.01901 -3.06097 D7 -3.12055 -0.00038 0.00080 -0.01119 -0.01056 -3.13111 D8 0.01397 0.00003 0.00329 -0.00317 0.00016 0.01413 D9 0.35583 0.00092 0.08783 0.08003 0.16721 0.52304 D10 -2.51606 -0.00202 0.10752 0.00616 0.11192 -2.40415 D11 -2.72955 0.00105 0.09556 0.06837 0.16372 -2.56583 D12 0.68174 -0.00189 0.11525 -0.00551 0.10843 0.79017 D13 -2.72818 -0.00700 -0.00487 -0.10473 -0.10926 -2.83744 D14 0.39291 -0.00663 -0.00264 -0.07425 -0.07656 0.31635 D15 0.35210 -0.00678 -0.01336 -0.09241 -0.10611 0.24599 D16 -2.81000 -0.00641 -0.01114 -0.06194 -0.07341 -2.88341 D17 -0.24273 -0.00131 -0.06500 -0.07192 -0.13632 -0.37904 D18 3.00865 -0.00288 -0.05200 -0.08635 -0.13740 2.87124 D19 2.59871 0.00436 -0.08417 0.02361 -0.06172 2.53699 D20 -0.43310 0.00279 -0.07117 0.00919 -0.06280 -0.49590 D21 0.55581 -0.01180 -0.14682 -0.10521 -0.25264 0.30318 D22 -2.67658 -0.00687 -0.14263 -0.05167 -0.19490 -2.87148 D23 -2.28478 -0.01674 -0.12246 -0.19585 -0.31771 -2.60249 D24 0.76601 -0.01181 -0.11826 -0.14231 -0.25997 0.50604 D25 0.03298 0.00114 0.01473 0.02155 0.03668 0.06966 D26 -3.05296 -0.00064 0.01527 -0.00133 0.01447 -3.03850 D27 3.05823 0.00291 0.00063 0.03723 0.03778 3.09601 D28 -0.02771 0.00114 0.00117 0.01434 0.01557 -0.01215 D29 0.06612 -0.00067 0.01577 0.01851 0.03483 0.10095 D30 -3.06876 -0.00104 0.01337 0.01092 0.02465 -3.04411 D31 -3.12863 0.00097 0.01538 0.04034 0.05611 -3.07251 D32 0.01968 0.00060 0.01299 0.03275 0.04594 0.06562 Item Value Threshold Converged? Maximum Force 0.035607 0.000450 NO RMS Force 0.006687 0.000300 NO Maximum Displacement 0.452665 0.001800 NO RMS Displacement 0.116403 0.001200 NO Predicted change in Energy=-1.065590D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.966509 0.908894 -0.341906 2 6 0 -2.551513 0.784280 0.036138 3 6 0 -1.769542 2.112060 0.071706 4 6 0 -2.576634 3.294180 0.411914 5 6 0 -3.914377 3.286504 0.242861 6 6 0 -4.617380 2.084236 -0.199123 7 1 0 -4.460092 0.000683 -0.677757 8 1 0 -2.029953 4.189630 0.700051 9 1 0 -4.516313 4.178962 0.398377 10 1 0 -5.680774 2.184988 -0.401193 11 6 0 -1.948760 -0.374498 0.398537 12 6 0 -0.534464 2.164798 -0.428227 13 1 0 -1.004070 -0.415830 0.926770 14 1 0 -2.336499 -1.363579 0.191851 15 1 0 -0.112503 1.429339 -1.101263 16 1 0 0.157070 2.974187 -0.226512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469918 0.000000 3 C 2.538768 1.541344 0.000000 4 C 2.861744 2.537998 1.471240 0.000000 5 C 2.449020 2.856792 2.451312 1.348404 0.000000 6 C 1.351092 2.452150 2.860821 2.449892 1.461167 7 H 1.086861 2.183196 3.501237 3.947393 3.455714 8 H 3.949576 3.508449 2.186076 1.087987 2.139092 9 H 3.397594 3.938975 3.453050 2.131989 1.087655 10 H 2.137905 3.456229 3.940392 3.395163 2.179060 11 C 2.503330 1.355511 2.514340 3.722043 4.158224 12 C 3.655636 2.487961 1.333466 2.480282 3.623865 13 H 3.484318 2.151294 2.776204 4.062291 4.758665 14 H 2.847098 2.164204 3.523626 4.669134 4.910761 15 H 3.962430 2.767409 2.141902 3.440825 4.439592 16 H 4.613312 3.493007 2.131674 2.825442 4.110297 6 7 8 9 10 6 C 0.000000 7 H 2.143600 0.000000 8 H 3.454848 5.034998 0.000000 9 H 2.180618 4.315001 2.504618 0.000000 10 H 1.087102 2.517487 4.308112 2.443607 0.000000 11 C 3.677513 2.757890 4.574797 5.227460 4.595484 12 C 4.090132 4.489567 2.758522 4.538199 5.146421 13 H 4.535854 3.833025 4.723780 5.807509 5.513556 14 H 4.152434 2.669659 5.584834 5.959363 4.912047 15 H 4.640761 4.595862 3.813208 5.403970 5.662751 16 H 4.856762 5.510311 2.668125 4.866465 5.893537 11 12 13 14 15 11 C 0.000000 12 C 3.021886 0.000000 13 H 1.083133 2.952319 0.000000 14 H 1.082285 4.010146 1.792680 0.000000 15 H 2.979105 1.082557 2.883133 3.797196 0.000000 16 H 4.004859 1.083521 3.764375 5.020869 1.795665 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 -0.590816 1.415652 0.327282 2 6 0 0.659492 0.737706 -0.043904 3 6 0 0.589556 -0.802041 -0.038645 4 6 0 -0.734842 -1.360317 -0.353039 5 6 0 -1.850004 -0.619216 -0.193731 6 6 0 -1.778936 0.782931 0.211165 7 1 0 -0.505716 2.454449 0.635381 8 1 0 -0.768081 -2.416167 -0.613406 9 1 0 -2.842818 -1.042081 -0.329745 10 1 0 -2.723145 1.284328 0.408302 11 6 0 1.793928 1.369625 -0.432679 12 6 0 1.599836 -1.507359 0.471250 13 1 0 2.603452 0.874745 -0.955118 14 1 0 2.010745 2.414994 -0.255095 15 1 0 2.360597 -1.104207 1.127483 16 1 0 1.735678 -2.567952 0.296013 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0889573 2.3335942 1.4199794 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 186.2901090211 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: "\\icnas3.cc.ic.ac.uk\ja1915\Xyleleneoptminimumexcercise3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004228 -0.000207 0.002037 Ang= -0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.100522995108 A.U. after 14 cycles NFock= 13 Conv=0.57D-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 0.002873830 0.000250575 0.001296374 2 6 0.022224665 0.008652644 0.003455688 3 6 -0.029289037 -0.027560794 -0.004406533 4 6 0.005598083 -0.001519192 0.003490885 5 6 0.001758241 -0.000689163 -0.000191876 6 6 0.003179418 -0.003711039 -0.000101806 7 1 -0.001113338 -0.000107129 -0.000429379 8 1 -0.000391797 0.000250059 0.001847975 9 1 -0.000279108 0.000410929 0.001060625 10 1 -0.000504230 -0.000470380 -0.000916392 11 6 -0.008370917 0.015360627 -0.007480858 12 6 0.010396067 0.005384891 0.000163954 13 1 0.000962436 0.002225714 -0.005971337 14 1 -0.004585773 0.003827845 0.004776147 15 1 0.001279129 -0.005354037 0.009097221 16 1 -0.003737670 0.003048452 -0.005690689 ------------------------------------------------------------------- Cartesian Forces: Max 0.029289037 RMS 0.008005878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028638393 RMS 0.005394643 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.33D-02 DEPred=-1.07D-02 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 6.99D-01 DXNew= 3.4682D+00 2.0966D+00 Trust test= 1.25D+00 RLast= 6.99D-01 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00780 0.01044 0.01185 0.01291 0.01632 Eigenvalues --- 0.01813 0.02272 0.02600 0.02750 0.02872 Eigenvalues --- 0.02923 0.03107 0.03869 0.07117 0.07676 Eigenvalues --- 0.09202 0.09873 0.10358 0.10772 0.10868 Eigenvalues --- 0.10991 0.12238 0.14400 0.14905 0.15584 Eigenvalues --- 0.17075 0.25701 0.25749 0.25966 0.26199 Eigenvalues --- 0.26464 0.27101 0.27388 0.27540 0.34538 Eigenvalues --- 0.38956 0.49991 0.52347 0.53661 0.59375 Eigenvalues --- 0.67175 0.68523 RFO step: Lambda=-5.90146140D-03 EMin= 7.80151616D-03 Quartic linear search produced a step of 1.10470. Iteration 1 RMS(Cart)= 0.10761285 RMS(Int)= 0.02751889 Iteration 2 RMS(Cart)= 0.03216338 RMS(Int)= 0.00250259 Iteration 3 RMS(Cart)= 0.00174503 RMS(Int)= 0.00173907 Iteration 4 RMS(Cart)= 0.00000384 RMS(Int)= 0.00173907 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00173907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77774 -0.00387 0.01134 -0.00504 0.00518 2.78292 R2 2.55319 -0.00555 -0.01153 0.00676 -0.00421 2.54898 R3 2.05387 0.00073 0.00290 -0.00009 0.00282 2.05669 R4 2.91272 -0.02864 0.02222 -0.06811 -0.04699 2.86573 R5 2.56155 -0.02596 -0.02403 -0.01050 -0.03453 2.52701 R6 2.78024 -0.00299 0.01594 -0.00896 0.00624 2.78648 R7 2.51989 0.00614 -0.00623 0.01188 0.00565 2.52554 R8 2.54812 -0.00230 -0.01382 0.01453 0.00167 2.54978 R9 2.05600 0.00050 0.00185 -0.00236 -0.00050 2.05549 R10 2.76121 -0.00122 0.01791 -0.01477 0.00476 2.76596 R11 2.05537 0.00064 0.00185 0.00000 0.00185 2.05722 R12 2.05433 0.00062 0.00120 0.00195 0.00315 2.05747 R13 2.04682 -0.00216 -0.00752 0.00040 -0.00712 2.03970 R14 2.04522 -0.00277 -0.00997 -0.00027 -0.01024 2.03498 R15 2.04574 -0.00152 -0.00364 -0.00069 -0.00433 2.04141 R16 2.04756 -0.00117 -0.00713 -0.00314 -0.01027 2.03729 A1 2.10634 -0.00054 -0.00711 0.00158 -0.00956 2.09678 A2 2.03286 0.00130 0.00179 0.00985 0.01356 2.04643 A3 2.14220 -0.00070 0.00436 -0.00999 -0.00371 2.13849 A4 2.00565 0.00403 -0.02888 0.01238 -0.02110 1.98455 A5 2.17643 -0.00411 -0.00177 -0.02877 -0.02833 2.14810 A6 2.09978 0.00008 0.03085 0.01618 0.04938 2.14915 A7 2.00334 0.00250 -0.01958 0.02085 -0.00628 1.99706 A8 2.08899 0.00050 0.06892 -0.01452 0.05551 2.14451 A9 2.16883 -0.00237 -0.03323 -0.00063 -0.03394 2.13489 A10 2.10677 -0.00095 -0.01347 -0.00086 -0.01822 2.08854 A11 2.03408 0.00113 0.00713 0.00943 0.01807 2.05215 A12 2.13695 0.00001 0.00641 -0.00387 0.00386 2.14081 A13 2.11756 -0.00249 -0.00090 -0.00761 -0.00991 2.10765 A14 2.12522 0.00101 0.00292 0.00076 0.00398 2.12920 A15 2.03995 0.00151 -0.00113 0.00720 0.00638 2.04633 A16 2.11294 -0.00214 0.00169 -0.00237 -0.00200 2.11094 A17 2.13201 0.00035 0.00024 -0.00513 -0.00426 2.12774 A18 2.03823 0.00179 -0.00191 0.00752 0.00623 2.04446 A19 2.15416 -0.00104 -0.03227 0.01613 -0.01630 2.13786 A20 2.17838 -0.00254 0.00228 -0.02029 -0.01817 2.16021 A21 1.95059 0.00358 0.03009 0.00438 0.03431 1.98490 A22 2.17395 -0.00213 -0.00358 -0.02995 -0.03444 2.13951 A23 2.15422 0.00040 -0.01175 0.01484 0.00218 2.15640 A24 1.95461 0.00179 0.01820 0.01505 0.03234 1.98696 D1 -0.38654 0.00050 -0.11908 0.04286 -0.07586 -0.46241 D2 2.69968 0.00048 -0.11392 0.03926 -0.07534 2.62434 D3 2.81753 -0.00043 -0.09961 0.01799 -0.08107 2.73646 D4 -0.37944 -0.00045 -0.09444 0.01438 -0.08054 -0.45997 D5 0.07697 -0.00143 0.00916 -0.02714 -0.01744 0.05953 D6 -3.06097 -0.00134 0.02100 -0.03311 -0.01204 -3.07301 D7 -3.13111 -0.00037 -0.01166 0.00010 -0.01134 3.14073 D8 0.01413 -0.00028 0.00018 -0.00587 -0.00594 0.00819 D9 0.52304 0.00010 0.18471 -0.05132 0.13319 0.65623 D10 -2.40415 -0.00260 0.12363 -0.07874 0.04063 -2.36352 D11 -2.56583 0.00028 0.18086 -0.04634 0.13534 -2.43049 D12 0.79017 -0.00242 0.11978 -0.07375 0.04278 0.83295 D13 -2.83744 -0.00487 -0.12069 -0.07266 -0.19271 -3.03015 D14 0.31635 -0.00546 -0.08457 -0.09741 -0.18135 0.13500 D15 0.24599 -0.00479 -0.11722 -0.07666 -0.19452 0.05147 D16 -2.88341 -0.00538 -0.08110 -0.10142 -0.18315 -3.06657 D17 -0.37904 -0.00015 -0.15059 0.04955 -0.09983 -0.47888 D18 2.87124 -0.00197 -0.15179 0.00263 -0.14792 2.72333 D19 2.53699 0.00313 -0.06818 0.07664 0.00463 2.54162 D20 -0.49590 0.00131 -0.06938 0.02972 -0.04346 -0.53936 D21 0.30318 -0.00687 -0.27909 0.00212 -0.27695 0.02623 D22 -2.87148 -0.00447 -0.21530 0.00037 -0.21493 -3.08641 D23 -2.60249 -0.01052 -0.35097 -0.03057 -0.38154 -2.98403 D24 0.50604 -0.00811 -0.28719 -0.03231 -0.31952 0.18651 D25 0.06966 -0.00022 0.04052 -0.03609 0.00317 0.07283 D26 -3.03850 -0.00145 0.01598 -0.04928 -0.03377 -3.07227 D27 3.09601 0.00179 0.04174 0.01451 0.05460 -3.13257 D28 -0.01215 0.00056 0.01720 0.00132 0.01766 0.00551 D29 0.10095 -0.00074 0.03847 0.01790 0.05623 0.15718 D30 -3.04411 -0.00083 0.02723 0.02353 0.05106 -2.99305 D31 -3.07251 0.00043 0.06199 0.03037 0.09145 -2.98106 D32 0.06562 0.00034 0.05075 0.03601 0.08628 0.15189 Item Value Threshold Converged? Maximum Force 0.028638 0.000450 NO RMS Force 0.005395 0.000300 NO Maximum Displacement 0.459341 0.001800 NO RMS Displacement 0.122089 0.001200 NO Predicted change in Energy=-9.274880D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.935702 0.908325 -0.394594 2 6 0 -2.529817 0.782644 0.025426 3 6 0 -1.768529 2.094062 0.007378 4 6 0 -2.556823 3.262647 0.440138 5 6 0 -3.896337 3.261713 0.278046 6 6 0 -4.587048 2.079142 -0.238498 7 1 0 -4.423939 0.013313 -0.775498 8 1 0 -2.013209 4.120809 0.828950 9 1 0 -4.507820 4.127888 0.524932 10 1 0 -5.643156 2.186883 -0.480253 11 6 0 -1.993987 -0.367916 0.446495 12 6 0 -0.535668 2.210243 -0.495289 13 1 0 -0.993397 -0.429371 0.846582 14 1 0 -2.501789 -1.316484 0.401797 15 1 0 -0.009647 1.380114 -0.943801 16 1 0 0.034556 3.124822 -0.469585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472659 0.000000 3 C 2.502837 1.516477 0.000000 4 C 2.853229 2.514583 1.474544 0.000000 5 C 2.447945 2.842003 2.442179 1.349286 0.000000 6 C 1.348863 2.445968 2.829263 2.446026 1.463685 7 H 1.088351 2.195688 3.463179 3.939805 3.455491 8 H 3.938667 3.472158 2.200581 1.087720 2.141895 9 H 3.396827 3.918247 3.450801 2.135936 1.088633 10 H 2.134818 3.452604 3.906294 3.395562 2.186699 11 C 2.471129 1.337236 2.510974 3.673936 4.101405 12 C 3.642165 2.507153 1.336457 2.463259 3.605237 13 H 3.462240 2.122231 2.769983 4.029949 4.730158 14 H 2.764077 2.132787 3.510706 4.579622 4.787480 15 H 3.992258 2.765434 2.123235 3.456490 4.487726 16 H 4.547685 3.508112 2.130980 2.749879 4.003700 6 7 8 9 10 6 C 0.000000 7 H 2.140706 0.000000 8 H 3.454345 5.025674 0.000000 9 H 2.187799 4.316003 2.513078 0.000000 10 H 1.088769 2.509594 4.316318 2.463105 0.000000 11 C 3.630602 2.746502 4.505030 5.151481 4.549977 12 C 4.061627 4.474782 2.754451 4.527273 5.107563 13 H 4.514904 3.820436 4.663096 5.763960 5.497775 14 H 4.035909 2.617069 5.475885 5.803491 4.787461 15 H 4.683876 4.624115 3.829924 5.471837 5.709831 16 H 4.744057 5.445480 2.621359 4.756930 5.754673 11 12 13 14 15 11 C 0.000000 12 C 3.108143 0.000000 13 H 1.079364 2.996280 0.000000 14 H 1.076866 4.136206 1.805560 0.000000 15 H 2.987664 1.080267 2.729005 3.910632 0.000000 16 H 4.141668 1.078087 3.926993 5.188213 1.808548 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 -0.593032 1.388548 0.385076 2 6 0 0.659125 0.740131 -0.039641 3 6 0 0.606596 -0.774799 0.004265 4 6 0 -0.687683 -1.352034 -0.403067 5 6 0 -1.819477 -0.636019 -0.238938 6 6 0 -1.769131 0.741179 0.254180 7 1 0 -0.525823 2.412331 0.748199 8 1 0 -0.688501 -2.374209 -0.774943 9 1 0 -2.800931 -1.048185 -0.466950 10 1 0 -2.717753 1.215760 0.499755 11 6 0 1.719539 1.422194 -0.485189 12 6 0 1.594962 -1.520595 0.507297 13 1 0 2.594588 0.935323 -0.888021 14 1 0 1.794529 2.496134 -0.459275 15 1 0 2.487358 -1.090131 0.937768 16 1 0 1.591139 -2.598647 0.499573 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0347754 2.3769329 1.4466870 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 186.7326319160 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: "\\icnas3.cc.ic.ac.uk\ja1915\Xyleleneoptminimumexcercise3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.004766 -0.001005 -0.008240 Ang= -1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.906987598137E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0037 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 -0.001976998 0.001294400 0.002503414 2 6 0.007705260 0.015109761 -0.002612737 3 6 -0.010696019 -0.012416966 0.000259755 4 6 -0.002826068 -0.000749865 -0.001401778 5 6 0.002144437 0.000200633 0.001869766 6 6 0.000101676 -0.001503226 -0.001041888 7 1 0.000335371 0.000288153 0.000133230 8 1 0.000140138 -0.000565671 -0.000240196 9 1 -0.000054897 -0.000444496 0.000196183 10 1 0.000366013 0.000335866 -0.000576712 11 6 0.002553344 0.002669589 -0.003539271 12 6 0.001618055 -0.003623474 0.004221012 13 1 0.001039985 -0.001019392 -0.000492548 14 1 -0.001402385 -0.000464561 0.002169944 15 1 0.001443330 -0.000091986 0.001038321 16 1 -0.000491240 0.000981235 -0.002486496 ------------------------------------------------------------------- Cartesian Forces: Max 0.015109761 RMS 0.003758292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017698687 RMS 0.002408996 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -9.82D-03 DEPred=-9.27D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.08D-01 DXNew= 3.5260D+00 2.4250D+00 Trust test= 1.06D+00 RLast= 8.08D-01 DXMaxT set to 2.42D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00935 0.01053 0.01191 0.01288 0.01591 Eigenvalues --- 0.01805 0.02286 0.02395 0.02613 0.02858 Eigenvalues --- 0.02934 0.03062 0.03814 0.07166 0.07674 Eigenvalues --- 0.09205 0.09885 0.10379 0.10813 0.10876 Eigenvalues --- 0.11007 0.12434 0.14254 0.14600 0.15591 Eigenvalues --- 0.17138 0.25699 0.25742 0.25965 0.26195 Eigenvalues --- 0.26323 0.27095 0.27351 0.27540 0.34531 Eigenvalues --- 0.37470 0.49757 0.52207 0.52862 0.57816 Eigenvalues --- 0.66840 0.67821 RFO step: Lambda=-2.05774074D-03 EMin= 9.34668852D-03 Quartic linear search produced a step of 0.20473. Iteration 1 RMS(Cart)= 0.04925666 RMS(Int)= 0.00165026 Iteration 2 RMS(Cart)= 0.00197592 RMS(Int)= 0.00027913 Iteration 3 RMS(Cart)= 0.00000466 RMS(Int)= 0.00027910 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78292 0.00093 0.00106 0.00530 0.00620 2.78912 R2 2.54898 -0.00226 -0.00086 -0.00585 -0.00676 2.54222 R3 2.05669 -0.00043 0.00058 -0.00133 -0.00075 2.05593 R4 2.86573 -0.01770 -0.00962 -0.03537 -0.04506 2.82067 R5 2.52701 -0.00073 -0.00707 0.01156 0.00449 2.53151 R6 2.78648 -0.00014 0.00128 0.00568 0.00699 2.79347 R7 2.52554 0.00109 0.00116 0.00884 0.01000 2.53553 R8 2.54978 -0.00257 0.00034 -0.00854 -0.00806 2.54173 R9 2.05549 -0.00046 -0.00010 -0.00067 -0.00077 2.05472 R10 2.76596 -0.00094 0.00097 -0.00070 0.00039 2.76635 R11 2.05722 -0.00028 0.00038 -0.00085 -0.00047 2.05674 R12 2.05747 -0.00019 0.00064 -0.00145 -0.00081 2.05666 R13 2.03970 0.00084 -0.00146 0.00102 -0.00043 2.03927 R14 2.03498 0.00098 -0.00210 0.00375 0.00166 2.03664 R15 2.04141 0.00034 -0.00089 -0.00259 -0.00348 2.03793 R16 2.03729 0.00051 -0.00210 0.00418 0.00208 2.03937 A1 2.09678 0.00020 -0.00196 0.00749 0.00493 2.10171 A2 2.04643 -0.00021 0.00278 -0.00666 -0.00371 2.04272 A3 2.13849 0.00006 -0.00076 0.00028 -0.00029 2.13819 A4 1.98455 0.00226 -0.00432 0.01904 0.01432 1.99887 A5 2.14810 0.00062 -0.00580 -0.01200 -0.01761 2.13049 A6 2.14915 -0.00289 0.01011 -0.00699 0.00332 2.15247 A7 1.99706 0.00057 -0.00129 0.00626 0.00383 2.00089 A8 2.14451 -0.00251 0.01136 -0.00093 0.00995 2.15445 A9 2.13489 0.00203 -0.00695 -0.00160 -0.00915 2.12575 A10 2.08854 0.00123 -0.00373 0.01361 0.00946 2.09801 A11 2.05215 -0.00104 0.00370 -0.01196 -0.00838 2.04377 A12 2.14081 -0.00014 0.00079 -0.00045 0.00021 2.14101 A13 2.10765 -0.00137 -0.00203 -0.00150 -0.00368 2.10397 A14 2.12920 0.00090 0.00082 0.00336 0.00417 2.13337 A15 2.04633 0.00047 0.00131 -0.00186 -0.00056 2.04577 A16 2.11094 -0.00203 -0.00041 -0.00502 -0.00568 2.10527 A17 2.12774 0.00120 -0.00087 0.00474 0.00399 2.13174 A18 2.04446 0.00083 0.00128 0.00032 0.00171 2.04618 A19 2.13786 0.00114 -0.00334 0.00795 0.00456 2.14242 A20 2.16021 -0.00059 -0.00372 -0.00486 -0.00863 2.15158 A21 1.98490 -0.00053 0.00702 -0.00269 0.00428 1.98918 A22 2.13951 0.00099 -0.00705 0.02829 0.02079 2.16030 A23 2.15640 -0.00013 0.00045 -0.01964 -0.01964 2.13676 A24 1.98696 -0.00083 0.00662 -0.00720 -0.00103 1.98592 D1 -0.46241 0.00070 -0.01553 0.05272 0.03727 -0.42514 D2 2.62434 0.00045 -0.01542 0.05343 0.03797 2.66231 D3 2.73646 -0.00021 -0.01660 0.03154 0.01507 2.75153 D4 -0.45997 -0.00047 -0.01649 0.03225 0.01577 -0.44420 D5 0.05953 -0.00118 -0.00357 -0.02206 -0.02549 0.03404 D6 -3.07301 -0.00131 -0.00246 -0.02753 -0.02995 -3.10296 D7 3.14073 -0.00022 -0.00232 0.00006 -0.00215 3.13858 D8 0.00819 -0.00035 -0.00122 -0.00541 -0.00661 0.00158 D9 0.65623 -0.00133 0.02727 -0.07171 -0.04422 0.61201 D10 -2.36352 -0.00234 0.00832 -0.10523 -0.09759 -2.46111 D11 -2.43049 -0.00120 0.02771 -0.07224 -0.04419 -2.47467 D12 0.83295 -0.00222 0.00876 -0.10576 -0.09756 0.73539 D13 -3.03015 -0.00080 -0.03945 -0.01266 -0.05202 -3.08217 D14 0.13500 -0.00201 -0.03713 -0.03493 -0.07197 0.06303 D15 0.05147 -0.00091 -0.03982 -0.01110 -0.05101 0.00046 D16 -3.06657 -0.00212 -0.03750 -0.03337 -0.07095 -3.13752 D17 -0.47888 0.00071 -0.02044 0.05459 0.03437 -0.44451 D18 2.72333 -0.00022 -0.03028 0.03305 0.00305 2.72638 D19 2.54162 0.00136 0.00095 0.08795 0.08824 2.62986 D20 -0.53936 0.00043 -0.00890 0.06640 0.05692 -0.48244 D21 0.02623 -0.00081 -0.05670 0.05220 -0.00449 0.02173 D22 -3.08641 -0.00178 -0.04400 -0.01261 -0.05660 3.14017 D23 -2.98403 -0.00176 -0.07811 0.01554 -0.06259 -3.04662 D24 0.18651 -0.00273 -0.06542 -0.04928 -0.11470 0.07181 D25 0.07283 -0.00076 0.00065 -0.01980 -0.01934 0.05349 D26 -3.07227 -0.00096 -0.00691 -0.02181 -0.02880 -3.10107 D27 -3.13257 0.00019 0.01118 0.00251 0.01349 -3.11908 D28 0.00551 -0.00001 0.00361 0.00050 0.00404 0.00955 D29 0.15718 -0.00044 0.01151 -0.00055 0.01098 0.16817 D30 -2.99305 -0.00031 0.01045 0.00469 0.01525 -2.97780 D31 -2.98106 -0.00026 0.01872 0.00137 0.01997 -2.96109 D32 0.15189 -0.00013 0.01766 0.00661 0.02423 0.17612 Item Value Threshold Converged? Maximum Force 0.017699 0.000450 NO RMS Force 0.002409 0.000300 NO Maximum Displacement 0.215030 0.001800 NO RMS Displacement 0.049091 0.001200 NO Predicted change in Energy=-1.410285D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.950579 0.909477 -0.367381 2 6 0 -2.528376 0.796126 0.010620 3 6 0 -1.776519 2.085366 -0.012204 4 6 0 -2.564786 3.265972 0.400116 5 6 0 -3.903135 3.266442 0.266286 6 6 0 -4.602186 2.077777 -0.225016 7 1 0 -4.440201 0.006936 -0.727006 8 1 0 -2.012669 4.121866 0.780713 9 1 0 -4.512048 4.130832 0.524416 10 1 0 -5.659239 2.183712 -0.461450 11 6 0 -1.987105 -0.364714 0.403108 12 6 0 -0.511977 2.196273 -0.446850 13 1 0 -0.963068 -0.449484 0.732793 14 1 0 -2.529702 -1.295820 0.415810 15 1 0 0.063386 1.370581 -0.834401 16 1 0 0.015892 3.137491 -0.457329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475939 0.000000 3 C 2.497078 1.492632 0.000000 4 C 2.839461 2.500634 1.478243 0.000000 5 C 2.441120 2.838624 2.448467 1.345024 0.000000 6 C 1.345283 2.449254 2.833680 2.439999 1.463890 7 H 1.087953 2.195903 3.453406 3.925417 3.449558 8 H 3.923399 3.452469 2.198139 1.087309 2.137813 9 H 3.389348 3.913976 3.457601 2.134306 1.088383 10 H 2.133552 3.456957 3.909861 3.389576 2.187649 11 C 2.464233 1.339615 2.493937 3.676357 4.107941 12 C 3.672348 2.497109 1.341747 2.464879 3.626813 13 H 3.461557 2.126797 2.764450 4.059653 4.761273 14 H 2.737811 2.130825 3.490401 4.561953 4.766855 15 H 4.067264 2.785909 2.138265 3.467538 4.532006 16 H 4.550278 3.489164 2.125521 2.722429 3.987357 6 7 8 9 10 6 C 0.000000 7 H 2.136965 0.000000 8 H 3.448969 5.009868 0.000000 9 H 2.187420 4.310190 2.512501 0.000000 10 H 1.088340 2.508970 4.312411 2.465615 0.000000 11 C 3.633036 2.726346 4.502514 5.157517 4.552637 12 C 4.097934 4.505844 2.732562 4.548235 5.147298 13 H 4.532949 3.798656 4.690543 5.798100 5.514885 14 H 4.010861 2.579381 5.454520 5.778411 4.761379 15 H 4.758050 4.706735 3.806332 5.513616 5.792125 16 H 4.743797 5.452510 2.572315 4.738437 5.754722 11 12 13 14 15 11 C 0.000000 12 C 3.075237 0.000000 13 H 1.079134 2.931735 0.000000 14 H 1.077743 4.124331 1.808620 0.000000 15 H 2.957564 1.078428 2.611961 3.923878 0.000000 16 H 4.125262 1.079188 3.903990 5.186199 1.807321 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 -0.640757 1.378396 0.352926 2 6 0 0.635701 0.744117 -0.030138 3 6 0 0.626089 -0.747626 0.020462 4 6 0 -0.658997 -1.369108 -0.363615 5 6 0 -1.808998 -0.684986 -0.227365 6 6 0 -1.798458 0.702856 0.238207 7 1 0 -0.597516 2.410945 0.692944 8 1 0 -0.624978 -2.393769 -0.725768 9 1 0 -2.776652 -1.123005 -0.464770 10 1 0 -2.758818 1.154804 0.478906 11 6 0 1.687664 1.459560 -0.449763 12 6 0 1.663289 -1.479410 0.455194 13 1 0 2.607613 1.004503 -0.783150 14 1 0 1.695002 2.536780 -0.482526 15 1 0 2.584057 -1.055184 0.822924 16 1 0 1.638098 -2.557864 0.485991 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0806949 2.3721507 1.4357472 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 186.8594045977 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: "\\icnas3.cc.ic.ac.uk\ja1915\Xyleleneoptminimumexcercise3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.000370 -0.000614 -0.013254 Ang= 1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.889708473784E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-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 0.000612108 -0.001495037 0.001277913 2 6 0.001252810 0.002428161 -0.001174970 3 6 0.000881790 -0.001765401 -0.000082493 4 6 0.002450692 -0.001458743 -0.000988907 5 6 -0.002332021 0.000092766 0.001233674 6 6 -0.001547735 0.001715313 -0.000666535 7 1 0.000190353 -0.000129569 0.000246554 8 1 0.000326616 0.000174472 -0.000674007 9 1 -0.000063806 -0.000056889 -0.000142102 10 1 0.000037724 0.000246582 -0.000147124 11 6 0.000955427 0.002654949 -0.002636663 12 6 -0.004582650 -0.000125487 0.002357162 13 1 0.000504743 -0.000863148 0.000238456 14 1 -0.000044562 -0.000789338 0.000717481 15 1 0.000201904 -0.000571687 0.001055591 16 1 0.001156606 -0.000056944 -0.000614029 ------------------------------------------------------------------- Cartesian Forces: Max 0.004582650 RMS 0.001342819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004166289 RMS 0.001076711 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.73D-03 DEPred=-1.41D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 4.0783D+00 8.6395D-01 Trust test= 1.23D+00 RLast= 2.88D-01 DXMaxT set to 2.42D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00768 0.01038 0.01143 0.01276 0.01743 Eigenvalues --- 0.01834 0.01996 0.02312 0.02632 0.02845 Eigenvalues --- 0.03032 0.03063 0.03796 0.07192 0.07710 Eigenvalues --- 0.09409 0.09912 0.10353 0.10833 0.10877 Eigenvalues --- 0.11016 0.12497 0.14373 0.14733 0.15613 Eigenvalues --- 0.17297 0.25700 0.25737 0.25945 0.26198 Eigenvalues --- 0.26421 0.27096 0.27448 0.27538 0.34281 Eigenvalues --- 0.36962 0.49687 0.51735 0.52568 0.57739 Eigenvalues --- 0.67283 0.68438 RFO step: Lambda=-1.10457347D-03 EMin= 7.67626220D-03 Quartic linear search produced a step of 0.39312. Iteration 1 RMS(Cart)= 0.08039479 RMS(Int)= 0.00188693 Iteration 2 RMS(Cart)= 0.00279929 RMS(Int)= 0.00037168 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00037167 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78912 0.00033 0.00244 -0.00081 0.00152 2.79064 R2 2.54222 0.00219 -0.00266 0.00540 0.00294 2.54515 R3 2.05593 -0.00006 -0.00030 0.00026 -0.00004 2.05589 R4 2.82067 -0.00417 -0.01771 -0.00702 -0.02513 2.79554 R5 2.53151 -0.00079 0.00177 -0.00164 0.00013 2.53163 R6 2.79347 -0.00127 0.00275 -0.00481 -0.00221 2.79127 R7 2.53553 -0.00401 0.00393 -0.00463 -0.00070 2.53483 R8 2.54173 0.00240 -0.00317 0.00696 0.00396 2.54568 R9 2.05472 0.00007 -0.00030 0.00095 0.00065 2.05537 R10 2.76635 0.00002 0.00015 -0.00614 -0.00568 2.76068 R11 2.05674 -0.00004 -0.00019 -0.00039 -0.00058 2.05617 R12 2.05666 0.00002 -0.00032 -0.00031 -0.00063 2.05603 R13 2.03927 0.00062 -0.00017 0.00054 0.00037 2.03964 R14 2.03664 0.00071 0.00065 0.00260 0.00326 2.03990 R15 2.03793 0.00017 -0.00137 0.00523 0.00386 2.04179 R16 2.03937 0.00052 0.00082 -0.00198 -0.00116 2.03821 A1 2.10171 0.00011 0.00194 0.00864 0.00978 2.11149 A2 2.04272 -0.00031 -0.00146 -0.00438 -0.00559 2.03714 A3 2.13819 0.00022 -0.00012 -0.00385 -0.00371 2.13448 A4 1.99887 0.00089 0.00563 0.01355 0.01783 2.01670 A5 2.13049 0.00113 -0.00692 -0.00759 -0.01386 2.11663 A6 2.15247 -0.00202 0.00130 -0.00544 -0.00350 2.14897 A7 2.00089 0.00080 0.00151 0.01308 0.01292 2.01381 A8 2.15445 -0.00225 0.00391 -0.01633 -0.01196 2.14249 A9 2.12575 0.00146 -0.00360 0.00329 0.00017 2.12592 A10 2.09801 0.00045 0.00372 0.01093 0.01372 2.11172 A11 2.04377 -0.00051 -0.00329 -0.00490 -0.00792 2.03585 A12 2.14101 0.00007 0.00008 -0.00580 -0.00544 2.13558 A13 2.10397 -0.00064 -0.00145 -0.00017 -0.00199 2.10199 A14 2.13337 0.00044 0.00164 -0.00194 -0.00012 2.13326 A15 2.04577 0.00020 -0.00022 0.00217 0.00213 2.04790 A16 2.10527 -0.00097 -0.00223 -0.00169 -0.00423 2.10104 A17 2.13174 0.00069 0.00157 -0.00041 0.00131 2.13304 A18 2.04618 0.00028 0.00067 0.00211 0.00293 2.04911 A19 2.14242 0.00072 0.00179 0.00961 0.01136 2.15378 A20 2.15158 0.00023 -0.00339 0.00148 -0.00196 2.14962 A21 1.98918 -0.00095 0.00168 -0.01107 -0.00944 1.97975 A22 2.16030 -0.00128 0.00817 -0.02508 -0.01735 2.14295 A23 2.13676 0.00186 -0.00772 0.03426 0.02609 2.16285 A24 1.98592 -0.00057 -0.00041 -0.00794 -0.00879 1.97713 D1 -0.42514 0.00078 0.01465 0.05418 0.06919 -0.35596 D2 2.66231 0.00073 0.01493 0.06427 0.07948 2.74179 D3 2.75153 0.00028 0.00593 0.04125 0.04746 2.79899 D4 -0.44420 0.00023 0.00620 0.05133 0.05775 -0.38645 D5 0.03404 -0.00037 -0.01002 -0.00664 -0.01647 0.01757 D6 -3.10296 -0.00056 -0.01177 -0.01093 -0.02262 -3.12558 D7 3.13858 0.00015 -0.00085 0.00703 0.00647 -3.13813 D8 0.00158 -0.00004 -0.00260 0.00274 0.00032 0.00190 D9 0.61201 -0.00098 -0.01738 -0.08455 -0.10175 0.51025 D10 -2.46111 -0.00125 -0.03836 -0.08536 -0.12365 -2.58476 D11 -2.47467 -0.00103 -0.01737 -0.09471 -0.11191 -2.58659 D12 0.73539 -0.00131 -0.03835 -0.09552 -0.13380 0.60159 D13 -3.08217 -0.00009 -0.02045 -0.00385 -0.02417 -3.10635 D14 0.06303 -0.00049 -0.02829 -0.01036 -0.03853 0.02450 D15 0.00046 -0.00004 -0.02005 0.00772 -0.01246 -0.01200 D16 -3.13752 -0.00044 -0.02789 0.00120 -0.02682 3.11885 D17 -0.44451 0.00082 0.01351 0.07009 0.08382 -0.36068 D18 2.72638 0.00051 0.00120 0.06131 0.06268 2.78906 D19 2.62986 0.00093 0.03469 0.07002 0.10495 2.73481 D20 -0.48244 0.00062 0.02238 0.06124 0.08381 -0.39863 D21 0.02173 -0.00085 -0.00177 -0.03394 -0.03584 -0.01411 D22 3.14017 -0.00001 -0.02225 0.03571 0.01332 -3.12970 D23 -3.04662 -0.00111 -0.02461 -0.03509 -0.05955 -3.10618 D24 0.07181 -0.00027 -0.04509 0.03456 -0.01040 0.06142 D25 0.05349 -0.00047 -0.00760 -0.02284 -0.03038 0.02311 D26 -3.10107 -0.00034 -0.01132 -0.01648 -0.02777 -3.12884 D27 -3.11908 -0.00015 0.00530 -0.01352 -0.00802 -3.12711 D28 0.00955 -0.00002 0.00159 -0.00715 -0.00541 0.00413 D29 0.16817 -0.00025 0.00432 -0.01196 -0.00763 0.16054 D30 -2.97780 -0.00006 0.00599 -0.00789 -0.00177 -2.97957 D31 -2.96109 -0.00038 0.00785 -0.01799 -0.01010 -2.97119 D32 0.17612 -0.00019 0.00953 -0.01391 -0.00424 0.17188 Item Value Threshold Converged? Maximum Force 0.004166 0.000450 NO RMS Force 0.001077 0.000300 NO Maximum Displacement 0.320019 0.001800 NO RMS Displacement 0.080548 0.001200 NO Predicted change in Energy=-7.622113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.969385 0.909592 -0.313562 2 6 0 -2.528830 0.813565 -0.003154 3 6 0 -1.786810 2.093284 -0.015612 4 6 0 -2.580038 3.288585 0.336232 5 6 0 -3.923769 3.282084 0.240997 6 6 0 -4.629478 2.076762 -0.187212 7 1 0 -4.463012 -0.005765 -0.633013 8 1 0 -2.023905 4.163879 0.664204 9 1 0 -4.526894 4.154573 0.483722 10 1 0 -5.693383 2.166989 -0.396308 11 6 0 -1.963041 -0.357703 0.317409 12 6 0 -0.497158 2.180980 -0.373941 13 1 0 -0.921574 -0.462146 0.580838 14 1 0 -2.508603 -1.288705 0.346455 15 1 0 0.088899 1.321209 -0.665054 16 1 0 0.064668 3.101651 -0.379776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476744 0.000000 3 C 2.500707 1.479334 0.000000 4 C 2.830569 2.498706 1.477075 0.000000 5 C 2.436869 2.845883 2.458798 1.347117 0.000000 6 C 1.346838 2.458103 2.847891 2.437768 1.460887 7 H 1.087932 2.192962 3.456768 3.916346 3.444507 8 H 3.915520 3.453247 2.192197 1.087653 2.136855 9 H 3.387680 3.923219 3.465013 2.135869 1.088078 10 H 2.135431 3.464206 3.925771 3.389323 2.186580 11 C 2.455520 1.339681 2.479778 3.698169 4.135014 12 C 3.698166 2.476892 1.341376 2.463640 3.651333 13 H 3.459880 2.133485 2.763080 4.108324 4.811229 14 H 2.720665 2.131238 3.477057 4.577859 4.786013 15 H 4.094221 2.747420 2.129826 3.463578 4.557133 16 H 4.591632 3.478996 2.139483 2.746285 4.040487 6 7 8 9 10 6 C 0.000000 7 H 2.136204 0.000000 8 H 3.445284 5.001794 0.000000 9 H 2.185858 4.308084 2.509505 0.000000 10 H 1.088005 2.508128 4.310142 2.466909 0.000000 11 C 3.645703 2.697595 4.535270 5.192460 4.560583 12 C 4.137849 4.536184 2.709351 4.568307 5.196292 13 H 4.559004 3.771406 4.756279 5.858487 5.535100 14 H 4.013636 2.534759 5.483299 5.807032 4.757766 15 H 4.802320 4.741495 3.783072 5.536532 5.849988 16 H 4.808584 5.497276 2.565220 4.789229 5.833439 11 12 13 14 15 11 C 0.000000 12 C 3.011924 0.000000 13 H 1.079332 2.842156 0.000000 14 H 1.079466 4.074751 1.804660 0.000000 15 H 2.827443 1.080471 2.398679 3.818615 0.000000 16 H 4.069988 1.078572 3.820485 5.140463 1.803315 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 -0.665489 1.382974 0.290775 2 6 0 0.625067 0.738069 -0.024402 3 6 0 0.628051 -0.740475 0.023842 4 6 0 -0.661903 -1.386903 -0.292228 5 6 0 -1.820737 -0.706890 -0.195233 6 6 0 -1.822554 0.699769 0.199098 7 1 0 -0.630321 2.429932 0.584436 8 1 0 -0.623050 -2.430652 -0.595655 9 1 0 -2.782984 -1.166332 -0.411816 10 1 0 -2.785647 1.158856 0.412280 11 6 0 1.695505 1.461163 -0.379431 12 6 0 1.706586 -1.452736 0.382643 13 1 0 2.645422 1.024289 -0.647301 14 1 0 1.688050 2.539198 -0.434494 15 1 0 2.648454 -0.994594 0.647985 16 1 0 1.732923 -2.530525 0.414183 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1521800 2.3592862 1.4152712 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 186.9245735171 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: "\\icnas3.cc.ic.ac.uk\ja1915\Xyleleneoptminimumexcercise3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.002389 -0.000536 -0.004753 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.881547429753E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-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 0.000112749 0.000147856 0.000054904 2 6 -0.004595755 -0.003469770 -0.000523577 3 6 0.002401317 0.006012208 -0.000910852 4 6 0.000579222 -0.000637696 0.000104181 5 6 0.000858634 0.000601626 0.001052195 6 6 -0.000277442 -0.000801885 -0.000733226 7 1 -0.000153317 -0.000272484 0.000492780 8 1 0.000173602 0.000490083 -0.000757497 9 1 0.000031150 0.000191244 -0.000387292 10 1 -0.000110785 0.000027697 0.000191530 11 6 0.000690437 -0.001102732 -0.000515299 12 6 -0.000044901 -0.001333556 0.003428736 13 1 0.000192243 -0.000244201 0.000333380 14 1 0.000387617 -0.000425394 -0.000214727 15 1 0.000355185 0.000407984 -0.000870026 16 1 -0.000599955 0.000409020 -0.000745209 ------------------------------------------------------------------- Cartesian Forces: Max 0.006012208 RMS 0.001443849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005707139 RMS 0.000865932 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 Update second derivatives using D2CorX and points 9 10 11 DE= -8.16D-04 DEPred=-7.62D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 4.0783D+00 1.0213D+00 Trust test= 1.07D+00 RLast= 3.40D-01 DXMaxT set to 2.42D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00415 0.01037 0.01163 0.01307 0.01773 Eigenvalues --- 0.01839 0.02119 0.02335 0.02635 0.02876 Eigenvalues --- 0.03051 0.03464 0.03782 0.07157 0.07712 Eigenvalues --- 0.09756 0.10043 0.10367 0.10840 0.10878 Eigenvalues --- 0.11029 0.12641 0.14643 0.14999 0.15678 Eigenvalues --- 0.17107 0.25706 0.25767 0.26014 0.26198 Eigenvalues --- 0.26488 0.27098 0.27434 0.27538 0.34930 Eigenvalues --- 0.41461 0.49789 0.52498 0.56076 0.60138 Eigenvalues --- 0.67201 0.69119 RFO step: Lambda=-7.12590790D-04 EMin= 4.15395371D-03 Quartic linear search produced a step of 0.19349. Iteration 1 RMS(Cart)= 0.07558358 RMS(Int)= 0.00157434 Iteration 2 RMS(Cart)= 0.00246914 RMS(Int)= 0.00034399 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00034398 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79064 -0.00033 0.00029 0.00009 0.00024 2.79088 R2 2.54515 0.00029 0.00057 -0.00053 0.00021 2.54536 R3 2.05589 0.00015 -0.00001 0.00071 0.00070 2.05660 R4 2.79554 0.00571 -0.00486 0.00225 -0.00295 2.79259 R5 2.53163 0.00199 0.00002 0.00266 0.00268 2.53431 R6 2.79127 -0.00112 -0.00043 -0.00117 -0.00173 2.78953 R7 2.53483 -0.00080 -0.00014 0.00096 0.00082 2.53566 R8 2.54568 -0.00019 0.00077 -0.00109 -0.00016 2.54553 R9 2.05537 0.00025 0.00013 0.00101 0.00114 2.05650 R10 2.76068 0.00153 -0.00110 -0.00008 -0.00086 2.75981 R11 2.05617 0.00005 -0.00011 -0.00001 -0.00012 2.05605 R12 2.05603 0.00007 -0.00012 -0.00008 -0.00020 2.05583 R13 2.03964 0.00029 0.00007 0.00162 0.00169 2.04133 R14 2.03990 0.00017 0.00063 0.00091 0.00154 2.04144 R15 2.04179 0.00010 0.00075 -0.00337 -0.00262 2.03917 R16 2.03821 0.00004 -0.00023 0.00390 0.00367 2.04188 A1 2.11149 -0.00027 0.00189 0.00625 0.00738 2.11886 A2 2.03714 0.00008 -0.00108 -0.00380 -0.00452 2.03261 A3 2.13448 0.00018 -0.00072 -0.00245 -0.00281 2.13168 A4 2.01670 -0.00051 0.00345 0.00841 0.01057 2.02727 A5 2.11663 0.00079 -0.00268 -0.00277 -0.00484 2.11179 A6 2.14897 -0.00028 -0.00068 -0.00522 -0.00530 2.14367 A7 2.01381 0.00018 0.00250 0.00913 0.01014 2.02395 A8 2.14249 0.00073 -0.00231 0.00739 0.00550 2.14799 A9 2.12592 -0.00091 0.00003 -0.01517 -0.01471 2.11120 A10 2.11172 -0.00018 0.00265 0.00649 0.00839 2.12011 A11 2.03585 0.00010 -0.00153 -0.00290 -0.00407 2.03178 A12 2.13558 0.00008 -0.00105 -0.00364 -0.00433 2.13125 A13 2.10199 0.00048 -0.00038 0.00091 0.00022 2.10221 A14 2.13326 -0.00028 -0.00002 -0.00007 0.00005 2.13330 A15 2.04790 -0.00020 0.00041 -0.00078 -0.00023 2.04767 A16 2.10104 0.00053 -0.00082 0.00100 -0.00011 2.10092 A17 2.13304 -0.00020 0.00025 0.00035 0.00075 2.13379 A18 2.04911 -0.00033 0.00057 -0.00134 -0.00063 2.04847 A19 2.15378 0.00003 0.00220 0.00112 0.00331 2.15709 A20 2.14962 0.00047 -0.00038 0.00392 0.00354 2.15315 A21 1.97975 -0.00049 -0.00183 -0.00503 -0.00687 1.97288 A22 2.14295 0.00120 -0.00336 0.02865 0.02473 2.16768 A23 2.16285 -0.00104 0.00505 -0.02481 -0.02033 2.14252 A24 1.97713 -0.00013 -0.00170 -0.00240 -0.00467 1.97246 D1 -0.35596 0.00055 0.01339 0.05300 0.06652 -0.28944 D2 2.74179 0.00054 0.01538 0.06336 0.07884 2.82062 D3 2.79899 0.00061 0.00918 0.05247 0.06175 2.86073 D4 -0.38645 0.00060 0.01117 0.06282 0.07406 -0.31239 D5 0.01757 0.00018 -0.00319 -0.00577 -0.00889 0.00868 D6 -3.12558 0.00013 -0.00438 -0.00534 -0.00970 -3.13528 D7 -3.13813 0.00011 0.00125 -0.00520 -0.00385 3.14120 D8 0.00190 0.00006 0.00006 -0.00478 -0.00466 -0.00276 D9 0.51025 -0.00049 -0.01969 -0.07409 -0.09368 0.41658 D10 -2.58476 -0.00045 -0.02392 -0.10612 -0.13022 -2.71498 D11 -2.58659 -0.00051 -0.02165 -0.08474 -0.10627 -2.69285 D12 0.60159 -0.00047 -0.02589 -0.11676 -0.14281 0.45878 D13 -3.10635 0.00021 -0.00468 -0.00489 -0.00946 -3.11580 D14 0.02450 0.00032 -0.00746 -0.00440 -0.01175 0.01275 D15 -0.01200 0.00019 -0.00241 0.00662 0.00411 -0.00789 D16 3.11885 0.00030 -0.00519 0.00710 0.00181 3.12066 D17 -0.36068 0.00046 0.01622 0.05190 0.06828 -0.29240 D18 2.78906 0.00072 0.01213 0.05783 0.07009 2.85914 D19 2.73481 0.00046 0.02031 0.08425 0.10457 2.83938 D20 -0.39863 0.00072 0.01622 0.09017 0.10637 -0.29226 D21 -0.01411 0.00067 -0.00693 0.05396 0.04686 0.03275 D22 -3.12970 -0.00080 0.00258 -0.01871 -0.01628 3.13720 D23 -3.10618 0.00068 -0.01152 0.01923 0.00786 -3.09832 D24 0.06142 -0.00079 -0.00201 -0.05344 -0.05528 0.00614 D25 0.02311 0.00007 -0.00588 -0.00495 -0.01081 0.01230 D26 -3.12884 0.00030 -0.00537 0.00301 -0.00236 -3.13120 D27 -3.12711 -0.00020 -0.00155 -0.01122 -0.01271 -3.13982 D28 0.00413 0.00003 -0.00105 -0.00326 -0.00426 -0.00013 D29 0.16054 -0.00003 -0.00148 -0.01990 -0.02139 0.13915 D30 -2.97957 0.00002 -0.00034 -0.02031 -0.02062 -3.00018 D31 -2.97119 -0.00025 -0.00195 -0.02749 -0.02944 -3.00063 D32 0.17188 -0.00019 -0.00082 -0.02789 -0.02867 0.14322 Item Value Threshold Converged? Maximum Force 0.005707 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.246989 0.001800 NO RMS Displacement 0.075604 0.001200 NO Predicted change in Energy=-4.083030D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.990055 0.905711 -0.259503 2 6 0 -2.537220 0.812456 -0.011078 3 6 0 -1.792235 2.088696 -0.016376 4 6 0 -2.582858 3.299762 0.279047 5 6 0 -3.928048 3.295985 0.208671 6 6 0 -4.646911 2.076601 -0.150767 7 1 0 -4.496985 -0.019946 -0.525185 8 1 0 -2.020041 4.192192 0.545693 9 1 0 -4.522355 4.183787 0.414537 10 1 0 -5.717529 2.160106 -0.324924 11 6 0 -1.953931 -0.368725 0.240186 12 6 0 -0.479488 2.169105 -0.282246 13 1 0 -0.900418 -0.482402 0.450138 14 1 0 -2.493266 -1.304419 0.264759 15 1 0 0.139577 1.324326 -0.542112 16 1 0 0.059450 3.105598 -0.288614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476869 0.000000 3 C 2.507783 1.477775 0.000000 4 C 2.828731 2.504585 1.476158 0.000000 5 C 2.436482 2.854927 2.463715 1.347035 0.000000 6 C 1.346947 2.463406 2.857863 2.437452 1.460431 7 H 1.088304 2.190406 3.467121 3.915499 3.443492 8 H 3.915387 3.464114 2.189181 1.088254 2.134775 9 H 3.388725 3.935452 3.468234 2.135768 1.088013 10 H 2.135873 3.468288 3.938050 3.389654 2.185678 11 C 2.453503 1.341100 2.476062 3.722211 4.162720 12 C 3.731054 2.479575 1.341812 2.453080 3.661069 13 H 3.460680 2.137405 2.761071 4.143023 4.847789 14 H 2.720277 2.135224 3.476163 4.605075 4.819281 15 H 4.160405 2.776554 2.143025 3.462413 4.582215 16 H 4.608562 3.475374 2.130010 2.709564 4.022895 6 7 8 9 10 6 C 0.000000 7 H 2.134989 0.000000 8 H 3.444014 5.002414 0.000000 9 H 2.185250 4.307563 2.505763 0.000000 10 H 1.087901 2.506484 4.307989 2.463845 0.000000 11 C 3.658497 2.678538 4.571616 5.229968 4.569355 12 C 4.170522 4.581621 2.674260 4.570473 5.238223 13 H 4.576657 3.755052 4.807756 5.907031 5.548705 14 H 4.030154 2.507743 5.524093 5.853208 4.769333 15 H 4.861022 4.827532 3.751257 5.552054 5.920422 16 H 4.819509 5.530470 2.490189 4.759186 5.853953 11 12 13 14 15 11 C 0.000000 12 C 2.981191 0.000000 13 H 1.080228 2.782815 0.000000 14 H 1.080283 4.052147 1.802011 0.000000 15 H 2.803781 1.079085 2.308769 3.806994 0.000000 16 H 4.050216 1.080515 3.786930 5.125508 1.801003 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 -0.683613 1.392593 0.231668 2 6 0 0.618945 0.742785 -0.017796 3 6 0 0.629496 -0.734232 0.028354 4 6 0 -0.663382 -1.398142 -0.229968 5 6 0 -1.826876 -0.722806 -0.161372 6 6 0 -1.837782 0.702045 0.158846 7 1 0 -0.658377 2.454710 0.467628 8 1 0 -0.623627 -2.459330 -0.467863 9 1 0 -2.787261 -1.201871 -0.340063 10 1 0 -2.805150 1.167840 0.334236 11 6 0 1.709213 1.468910 -0.305208 12 6 0 1.731592 -1.450490 0.298200 13 1 0 2.676252 1.036791 -0.517341 14 1 0 1.707126 2.547815 -0.359715 15 1 0 2.692807 -1.019545 0.532241 16 1 0 1.732672 -2.530394 0.334535 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1819234 2.3565084 1.3954260 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 186.8493874720 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: "\\icnas3.cc.ic.ac.uk\ja1915\Xyleleneoptminimumexcercise3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000638 0.000250 -0.001673 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.877286670695E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-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 0.000735123 -0.000021291 -0.000118756 2 6 -0.004490800 -0.004473090 -0.000818391 3 6 0.002603679 0.004952870 0.001769295 4 6 0.000126349 -0.000105681 -0.000116596 5 6 0.000681874 0.000158081 0.000120361 6 6 0.000379838 -0.000656450 -0.000198336 7 1 -0.000284171 -0.000194382 0.000349542 8 1 -0.000024823 0.000507828 -0.000334496 9 1 0.000036315 0.000193941 -0.000191267 10 1 -0.000173105 -0.000113044 0.000280060 11 6 0.000310186 -0.001553426 0.000002829 12 6 -0.000076538 0.001821743 -0.001658449 13 1 -0.000232574 0.000091097 0.000197349 14 1 0.000256517 0.000198710 -0.000419700 15 1 -0.000461552 -0.000421447 0.000664345 16 1 0.000613682 -0.000385459 0.000472210 ------------------------------------------------------------------- Cartesian Forces: Max 0.004952870 RMS 0.001356741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006506831 RMS 0.000888494 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 11 12 DE= -4.26D-04 DEPred=-4.08D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 4.0783D+00 1.0391D+00 Trust test= 1.04D+00 RLast= 3.46D-01 DXMaxT set to 2.42D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00282 0.01048 0.01167 0.01302 0.01795 Eigenvalues --- 0.01977 0.02157 0.02321 0.02644 0.02880 Eigenvalues --- 0.03042 0.03771 0.04191 0.07159 0.07717 Eigenvalues --- 0.09874 0.10362 0.10826 0.10878 0.10967 Eigenvalues --- 0.11076 0.13126 0.14826 0.15144 0.15706 Eigenvalues --- 0.16948 0.25724 0.25770 0.26089 0.26199 Eigenvalues --- 0.26479 0.27102 0.27426 0.27538 0.34895 Eigenvalues --- 0.40129 0.49926 0.52557 0.53998 0.58693 Eigenvalues --- 0.67486 0.68327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-1.08453961D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.18855 -0.18855 Iteration 1 RMS(Cart)= 0.07089251 RMS(Int)= 0.00115506 Iteration 2 RMS(Cart)= 0.00194597 RMS(Int)= 0.00034634 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00034634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79088 -0.00111 0.00004 -0.00219 -0.00229 2.78858 R2 2.54536 -0.00012 0.00004 -0.00211 -0.00189 2.54347 R3 2.05660 0.00021 0.00013 0.00123 0.00136 2.05796 R4 2.79259 0.00651 -0.00056 0.01120 0.01031 2.80289 R5 2.53431 0.00122 0.00051 0.00359 0.00409 2.53840 R6 2.78953 -0.00050 -0.00033 -0.00263 -0.00313 2.78640 R7 2.53566 0.00024 0.00016 0.00298 0.00314 2.53879 R8 2.54553 -0.00029 -0.00003 -0.00239 -0.00226 2.54327 R9 2.05650 0.00032 0.00021 0.00158 0.00179 2.05830 R10 2.75981 0.00102 -0.00016 -0.00012 0.00006 2.75987 R11 2.05605 0.00010 -0.00002 0.00050 0.00047 2.05652 R12 2.05583 0.00012 -0.00004 0.00065 0.00061 2.05645 R13 2.04133 -0.00020 0.00032 -0.00110 -0.00078 2.04056 R14 2.04144 -0.00031 0.00029 -0.00112 -0.00083 2.04061 R15 2.03917 -0.00009 -0.00049 0.00146 0.00096 2.04014 R16 2.04188 -0.00003 0.00069 -0.00217 -0.00147 2.04040 A1 2.11886 -0.00027 0.00139 0.00421 0.00481 2.12367 A2 2.03261 0.00026 -0.00085 -0.00031 -0.00077 2.03184 A3 2.13168 0.00001 -0.00053 -0.00394 -0.00407 2.12761 A4 2.02727 -0.00050 0.00199 0.00640 0.00700 2.03427 A5 2.11179 -0.00006 -0.00091 -0.00556 -0.00580 2.10599 A6 2.14367 0.00056 -0.00100 -0.00069 -0.00101 2.14266 A7 2.02395 -0.00005 0.00191 0.00889 0.00936 2.03331 A8 2.14799 -0.00009 0.00104 -0.00781 -0.00612 2.14187 A9 2.11120 0.00013 -0.00277 -0.00122 -0.00334 2.10786 A10 2.12011 -0.00052 0.00158 0.00406 0.00479 2.12491 A11 2.03178 0.00051 -0.00077 0.00019 -0.00015 2.03163 A12 2.13125 0.00001 -0.00082 -0.00427 -0.00466 2.12658 A13 2.10221 0.00064 0.00004 0.00245 0.00215 2.10436 A14 2.13330 -0.00042 0.00001 -0.00148 -0.00131 2.13199 A15 2.04767 -0.00022 -0.00004 -0.00096 -0.00084 2.04683 A16 2.10092 0.00087 -0.00002 0.00325 0.00292 2.10385 A17 2.13379 -0.00050 0.00014 -0.00164 -0.00135 2.13244 A18 2.04847 -0.00037 -0.00012 -0.00161 -0.00157 2.04690 A19 2.15709 -0.00008 0.00062 0.00087 0.00150 2.15859 A20 2.15315 0.00008 0.00067 -0.00139 -0.00072 2.15243 A21 1.97288 0.00001 -0.00129 0.00054 -0.00075 1.97212 A22 2.16768 -0.00131 0.00466 -0.01231 -0.00779 2.15990 A23 2.14252 0.00128 -0.00383 0.01261 0.00864 2.15116 A24 1.97246 0.00006 -0.00088 0.00056 -0.00046 1.97200 D1 -0.28944 0.00035 0.01254 0.05370 0.06631 -0.22312 D2 2.82062 0.00031 0.01486 0.05887 0.07379 2.89441 D3 2.86073 0.00052 0.01164 0.05838 0.07003 2.93077 D4 -0.31239 0.00048 0.01396 0.06355 0.07750 -0.23489 D5 0.00868 0.00030 -0.00168 0.00279 0.00106 0.00975 D6 -3.13528 0.00027 -0.00183 0.00433 0.00242 -3.13285 D7 3.14120 0.00012 -0.00073 -0.00213 -0.00284 3.13837 D8 -0.00276 0.00009 -0.00088 -0.00059 -0.00148 -0.00423 D9 0.41658 -0.00043 -0.01766 -0.08218 -0.09988 0.31670 D10 -2.71498 -0.00003 -0.02455 -0.06715 -0.09174 -2.80671 D11 -2.69285 -0.00037 -0.02004 -0.08736 -0.10743 -2.80028 D12 0.45878 0.00003 -0.02693 -0.07233 -0.09929 0.35949 D13 -3.11580 0.00024 -0.00178 0.00530 0.00358 -3.11223 D14 0.01275 0.00040 -0.00222 0.00782 0.00566 0.01841 D15 -0.00789 0.00018 0.00077 0.01095 0.01166 0.00377 D16 3.12066 0.00033 0.00034 0.01346 0.01375 3.13441 D17 -0.29240 0.00046 0.01287 0.06051 0.07352 -0.21889 D18 2.85914 0.00060 0.01321 0.06273 0.07602 2.93516 D19 2.83938 0.00007 0.01972 0.04579 0.06553 2.90490 D20 -0.29226 0.00021 0.02006 0.04800 0.06803 -0.22423 D21 0.03275 -0.00072 0.00884 -0.01994 -0.01114 0.02162 D22 3.13720 0.00033 -0.00307 0.01083 0.00773 -3.13825 D23 -3.09832 -0.00030 0.00148 -0.00424 -0.00272 -3.10104 D24 0.00614 0.00075 -0.01042 0.02653 0.01614 0.02228 D25 0.01230 0.00012 -0.00204 -0.00478 -0.00685 0.00545 D26 -3.13120 0.00015 -0.00044 -0.00065 -0.00117 -3.13237 D27 -3.13982 -0.00003 -0.00240 -0.00710 -0.00945 3.13391 D28 -0.00013 0.00001 -0.00080 -0.00297 -0.00378 -0.00391 D29 0.13915 -0.00012 -0.00403 -0.02835 -0.03248 0.10668 D30 -3.00018 -0.00009 -0.00389 -0.02982 -0.03377 -3.03396 D31 -3.00063 -0.00015 -0.00555 -0.03228 -0.03788 -3.03851 D32 0.14322 -0.00012 -0.00540 -0.03375 -0.03918 0.10404 Item Value Threshold Converged? Maximum Force 0.006507 0.000450 NO RMS Force 0.000888 0.000300 NO Maximum Displacement 0.223664 0.001800 NO RMS Displacement 0.070848 0.001200 NO Predicted change in Energy=-2.245487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.000788 0.901830 -0.209493 2 6 0 -2.540589 0.813475 -0.015666 3 6 0 -1.794570 2.095374 -0.003180 4 6 0 -2.587986 3.316093 0.230240 5 6 0 -3.932675 3.308002 0.175244 6 6 0 -4.656830 2.073207 -0.114293 7 1 0 -4.518792 -0.032353 -0.421507 8 1 0 -2.026773 4.226288 0.437481 9 1 0 -4.524410 4.206695 0.338081 10 1 0 -5.734344 2.146519 -0.247781 11 6 0 -1.944480 -0.376366 0.166789 12 6 0 -0.469405 2.166457 -0.212469 13 1 0 -0.885132 -0.495220 0.339012 14 1 0 -2.479544 -1.314325 0.165854 15 1 0 0.151354 1.308821 -0.423754 16 1 0 0.082651 3.094335 -0.202333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475655 0.000000 3 C 2.516845 1.483228 0.000000 4 C 2.831615 2.515117 1.474499 0.000000 5 C 2.437688 2.863042 2.464507 1.345838 0.000000 6 C 1.345949 2.464777 2.864502 2.437947 1.460462 7 H 1.089026 2.189388 3.481897 3.919806 3.443489 8 H 3.920119 3.480897 2.188355 1.089203 2.131779 9 H 3.390597 3.946470 3.467876 2.134137 1.088263 10 H 2.134464 3.468567 3.947692 3.390573 2.184949 11 C 2.450261 1.343264 2.482109 3.748651 4.186593 12 C 3.750993 2.481752 1.343472 2.450722 3.667109 13 H 3.458311 2.139863 2.766831 4.175841 4.876354 14 H 2.714113 2.136401 3.481926 4.632135 4.845367 15 H 4.177539 2.767392 2.140600 3.458444 4.586373 16 H 4.634824 3.481171 2.135777 2.714516 4.038695 6 7 8 9 10 6 C 0.000000 7 H 2.132327 0.000000 8 H 3.443459 5.008398 0.000000 9 H 2.184937 4.306569 2.499691 0.000000 10 H 1.088224 2.501047 4.305939 2.459980 0.000000 11 C 3.665551 2.662991 4.611342 5.262114 4.571641 12 C 4.189613 4.612591 2.662844 4.572608 5.265096 13 H 4.585630 3.741138 4.858568 5.945785 5.553195 14 H 4.036635 2.479309 5.565714 5.890060 4.768885 15 H 4.878390 4.858911 3.741334 5.553454 5.947618 16 H 4.849034 5.567539 2.477973 4.770158 5.893883 11 12 13 14 15 11 C 0.000000 12 C 2.964056 0.000000 13 H 1.079816 2.749815 0.000000 14 H 1.079843 4.037280 1.800851 0.000000 15 H 2.753383 1.079594 2.216005 3.761670 0.000000 16 H 4.036245 1.079734 3.756935 5.112405 1.800502 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 -0.684317 1.403660 0.178892 2 6 0 0.620468 0.742079 -0.014513 3 6 0 0.623318 -0.740792 0.017880 4 6 0 -0.678430 -1.405612 -0.176066 5 6 0 -1.837012 -0.722752 -0.124403 6 6 0 -1.840412 0.716816 0.121734 7 1 0 -0.661162 2.477583 0.358143 8 1 0 -0.652106 -2.480311 -0.351258 9 1 0 -2.801820 -1.208098 -0.258201 10 1 0 -2.807451 1.197707 0.255189 11 6 0 1.729812 1.466532 -0.235609 12 6 0 1.737388 -1.460329 0.232429 13 1 0 2.703377 1.032956 -0.409351 14 1 0 1.736942 2.545881 -0.267482 15 1 0 2.707456 -1.023570 0.416097 16 1 0 1.749873 -2.539759 0.254806 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1954789 2.3553205 1.3804073 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 186.7532224837 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: "\\icnas3.cc.ic.ac.uk\ja1915\Xyleleneoptminimumexcercise3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000517 -0.000024 0.002053 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.874251691957E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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 0.001313716 -0.000922661 -0.000039644 2 6 -0.001675308 -0.003025767 -0.000259841 3 6 0.002260720 0.001978713 0.000315697 4 6 0.001475012 0.000002881 0.000266549 5 6 -0.001135574 -0.000295362 -0.000421701 6 6 -0.000114499 0.000941000 0.000220005 7 1 -0.000127279 -0.000116687 0.000113949 8 1 0.000034086 0.000177600 -0.000065836 9 1 -0.000031025 0.000125112 -0.000089788 10 1 -0.000128559 -0.000068519 0.000178006 11 6 -0.000644829 0.000539022 -0.000150794 12 6 -0.001149349 0.000630334 -0.000388236 13 1 -0.000100211 0.000108033 0.000029513 14 1 0.000104735 0.000118539 -0.000177235 15 1 -0.000127234 -0.000103674 0.000354053 16 1 0.000045597 -0.000088562 0.000115302 ------------------------------------------------------------------- Cartesian Forces: Max 0.003025767 RMS 0.000809995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002765644 RMS 0.000453237 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 12 13 DE= -3.03D-04 DEPred=-2.25D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 4.0783D+00 8.8708D-01 Trust test= 1.35D+00 RLast= 2.96D-01 DXMaxT set to 2.42D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00191 0.01045 0.01158 0.01295 0.01794 Eigenvalues --- 0.01933 0.02195 0.02316 0.02658 0.02890 Eigenvalues --- 0.03041 0.03771 0.04109 0.07155 0.07715 Eigenvalues --- 0.09912 0.10347 0.10821 0.10877 0.11000 Eigenvalues --- 0.11041 0.13374 0.14954 0.15262 0.15732 Eigenvalues --- 0.16987 0.25708 0.25778 0.26108 0.26199 Eigenvalues --- 0.26446 0.27102 0.27417 0.27539 0.35326 Eigenvalues --- 0.35869 0.49835 0.52525 0.53432 0.62140 Eigenvalues --- 0.67337 0.68285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-3.09453432D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56230 -0.44834 -0.11396 Iteration 1 RMS(Cart)= 0.05677826 RMS(Int)= 0.00083580 Iteration 2 RMS(Cart)= 0.00125835 RMS(Int)= 0.00043493 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00043493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78858 -0.00092 -0.00126 -0.00250 -0.00394 2.78464 R2 2.54347 0.00097 -0.00104 0.00360 0.00279 2.54626 R3 2.05796 0.00014 0.00085 0.00040 0.00125 2.05921 R4 2.80289 0.00277 0.00546 0.00322 0.00826 2.81115 R5 2.53840 -0.00100 0.00261 -0.00397 -0.00136 2.53704 R6 2.78640 -0.00026 -0.00196 -0.00077 -0.00294 2.78346 R7 2.53879 -0.00120 0.00186 -0.00380 -0.00194 2.53685 R8 2.54327 0.00112 -0.00129 0.00412 0.00304 2.54630 R9 2.05830 0.00015 0.00114 -0.00007 0.00107 2.05937 R10 2.75987 -0.00003 -0.00007 -0.00294 -0.00258 2.75729 R11 2.05652 0.00011 0.00025 0.00037 0.00062 2.05714 R12 2.05645 0.00010 0.00032 0.00038 0.00070 2.05715 R13 2.04056 -0.00011 -0.00024 0.00014 -0.00010 2.04046 R14 2.04061 -0.00015 -0.00029 -0.00011 -0.00040 2.04020 R15 2.04014 -0.00006 0.00024 0.00029 0.00053 2.04067 R16 2.04040 -0.00005 -0.00041 0.00004 -0.00037 2.04003 A1 2.12367 -0.00005 0.00354 0.00085 0.00336 2.12703 A2 2.03184 0.00007 -0.00095 0.00116 0.00073 2.03257 A3 2.12761 -0.00002 -0.00261 -0.00202 -0.00412 2.12349 A4 2.03427 -0.00007 0.00514 0.00074 0.00413 2.03841 A5 2.10599 -0.00017 -0.00381 -0.00152 -0.00447 2.10151 A6 2.14266 0.00025 -0.00117 0.00074 0.00043 2.14309 A7 2.03331 0.00003 0.00642 0.00083 0.00547 2.03879 A8 2.14187 0.00035 -0.00281 0.00340 0.00144 2.14331 A9 2.10786 -0.00038 -0.00355 -0.00421 -0.00691 2.10095 A10 2.12491 -0.00030 0.00365 -0.00008 0.00250 2.12741 A11 2.03163 0.00021 -0.00055 0.00109 0.00108 2.03271 A12 2.12658 0.00009 -0.00312 -0.00101 -0.00360 2.12299 A13 2.10436 0.00016 0.00123 0.00033 0.00111 2.10547 A14 2.13199 -0.00011 -0.00073 -0.00150 -0.00201 2.12998 A15 2.04683 -0.00005 -0.00050 0.00118 0.00090 2.04773 A16 2.10385 0.00030 0.00163 0.00052 0.00172 2.10557 A17 2.13244 -0.00020 -0.00067 -0.00194 -0.00240 2.13004 A18 2.04690 -0.00010 -0.00096 0.00143 0.00068 2.04758 A19 2.15859 -0.00013 0.00122 -0.00054 0.00067 2.15926 A20 2.15243 0.00007 0.00000 0.00088 0.00087 2.15330 A21 1.97212 0.00006 -0.00121 -0.00031 -0.00152 1.97060 A22 2.15990 -0.00029 -0.00156 0.00049 -0.00114 2.15876 A23 2.15116 0.00021 0.00254 0.00003 0.00251 2.15367 A24 1.97200 0.00009 -0.00079 -0.00041 -0.00126 1.97074 D1 -0.22312 0.00015 0.04487 0.00750 0.05244 -0.17069 D2 2.89441 0.00012 0.05047 0.00616 0.05668 2.95109 D3 2.93077 0.00021 0.04641 0.00835 0.05477 2.98554 D4 -0.23489 0.00018 0.05202 0.00700 0.05901 -0.17587 D5 0.00975 0.00013 -0.00042 0.00378 0.00330 0.01304 D6 -3.13285 0.00010 0.00026 0.00443 0.00460 -3.12825 D7 3.13837 0.00007 -0.00203 0.00291 0.00088 3.13925 D8 -0.00423 0.00004 -0.00136 0.00356 0.00218 -0.00205 D9 0.31670 -0.00018 -0.06684 -0.01054 -0.07740 0.23929 D10 -2.80671 -0.00007 -0.06642 -0.01132 -0.07776 -2.88447 D11 -2.80028 -0.00014 -0.07252 -0.00913 -0.08169 -2.88197 D12 0.35949 -0.00003 -0.07210 -0.00991 -0.08204 0.27745 D13 -3.11223 0.00006 0.00093 0.00118 0.00217 -3.11006 D14 0.01841 0.00017 0.00184 0.00339 0.00529 0.02370 D15 0.00377 0.00002 0.00703 -0.00025 0.00672 0.01049 D16 3.13441 0.00013 0.00794 0.00196 0.00984 -3.13893 D17 -0.21889 0.00013 0.04912 0.00271 0.05194 -0.16694 D18 2.93516 0.00019 0.05073 0.00271 0.05350 2.98867 D19 2.90490 0.00003 0.04876 0.00356 0.05237 2.95728 D20 -0.22423 0.00009 0.05037 0.00356 0.05393 -0.17030 D21 0.02162 -0.00034 -0.00092 -0.01012 -0.01109 0.01053 D22 -3.13825 0.00006 0.00249 -0.00216 0.00029 -3.13797 D23 -3.10104 -0.00023 -0.00064 -0.01099 -0.01158 -3.11262 D24 0.02228 0.00016 0.00278 -0.00303 -0.00021 0.02207 D25 0.00545 0.00016 -0.00508 0.00876 0.00366 0.00912 D26 -3.13237 0.00006 -0.00093 0.00423 0.00323 -3.12913 D27 3.13391 0.00009 -0.00676 0.00877 0.00206 3.13597 D28 -0.00391 0.00000 -0.00261 0.00424 0.00163 -0.00228 D29 0.10668 -0.00018 -0.02070 -0.01226 -0.03305 0.07362 D30 -3.03396 -0.00016 -0.02134 -0.01288 -0.03430 -3.06825 D31 -3.03851 -0.00009 -0.02466 -0.00795 -0.03265 -3.07116 D32 0.10404 -0.00006 -0.02530 -0.00857 -0.03389 0.07015 Item Value Threshold Converged? Maximum Force 0.002766 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.190663 0.001800 NO RMS Displacement 0.056764 0.001200 NO Predicted change in Energy=-8.492001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.006543 0.897701 -0.169233 2 6 0 -2.542976 0.811688 -0.020998 3 6 0 -1.794783 2.097206 0.003457 4 6 0 -2.587919 3.324140 0.190887 5 6 0 -3.934550 3.315261 0.144891 6 6 0 -4.662472 2.071605 -0.084034 7 1 0 -4.533474 -0.041129 -0.337642 8 1 0 -2.027628 4.244204 0.355677 9 1 0 -4.522707 4.222459 0.271742 10 1 0 -5.744784 2.136804 -0.180950 11 6 0 -1.941978 -0.381909 0.107661 12 6 0 -0.463677 2.167099 -0.156003 13 1 0 -0.878458 -0.505494 0.247450 14 1 0 -2.475231 -1.320466 0.088908 15 1 0 0.165647 1.305564 -0.322860 16 1 0 0.089223 3.094102 -0.136727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473567 0.000000 3 C 2.522007 1.487598 0.000000 4 C 2.833688 2.521772 1.472944 0.000000 5 C 2.438945 2.869124 2.466225 1.347446 0.000000 6 C 1.347425 2.466502 2.869138 2.438893 1.459095 7 H 1.089688 2.188525 3.491311 3.922954 3.443385 8 H 3.923101 3.491365 2.188122 1.089770 2.131600 9 H 3.393362 3.954541 3.468465 2.134694 1.088591 10 H 2.134712 3.468875 3.954502 3.393203 2.184463 11 C 2.444688 1.342544 2.485666 3.762841 4.200094 12 C 3.763435 2.485729 1.342443 2.443662 3.668211 13 H 3.453621 2.139545 2.770060 4.194229 4.893709 14 H 2.707733 2.136059 3.485799 4.647092 4.860320 15 H 4.194893 2.769778 2.139267 3.452638 4.590129 16 H 4.647638 3.485868 2.136102 2.706906 4.039674 6 7 8 9 10 6 C 0.000000 7 H 2.131808 0.000000 8 H 3.443245 5.012388 0.000000 9 H 2.184556 4.306931 2.496585 0.000000 10 H 1.088597 2.497042 4.306548 2.459342 0.000000 11 C 3.668455 2.651466 4.633548 5.280842 4.570399 12 C 4.200498 4.633844 2.649929 4.569814 5.281253 13 H 4.590216 3.730564 4.887938 5.969480 5.553953 14 H 4.039812 2.460693 5.589013 5.911819 4.766080 15 H 4.894343 4.888306 3.729138 5.553602 5.970284 16 H 4.860750 5.589219 2.458913 4.765494 5.912192 11 12 13 14 15 11 C 0.000000 12 C 2.958434 0.000000 13 H 1.079764 2.734515 0.000000 14 H 1.079629 4.033539 1.799722 0.000000 15 H 2.734044 1.079876 2.166874 3.746975 0.000000 16 H 4.033380 1.079540 3.747145 5.110357 1.799820 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 -0.684759 1.410200 0.136675 2 6 0 0.621366 0.743999 -0.010346 3 6 0 0.621723 -0.743429 0.012149 4 6 0 -0.683297 -1.410472 -0.134615 5 6 0 -1.842196 -0.724316 -0.092750 6 6 0 -1.842981 0.723210 0.090616 7 1 0 -0.665905 2.491442 0.270759 8 1 0 -0.663828 -2.492161 -0.265643 9 1 0 -2.808432 -1.216300 -0.189546 10 1 0 -2.809856 1.214091 0.186697 11 6 0 1.738771 1.468868 -0.178854 12 6 0 1.739642 -1.468001 0.177699 13 1 0 2.718096 1.036519 -0.319872 14 1 0 1.749763 2.548330 -0.194344 15 1 0 2.719120 -1.034899 0.316184 16 1 0 1.751431 -2.547377 0.192319 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1990362 2.3580676 1.3714924 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 186.7016283245 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: "\\icnas3.cc.ic.ac.uk\ja1915\Xyleleneoptminimumexcercise3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000094 0.000027 0.000798 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.873305167084E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-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 -0.000514090 0.000727277 0.000080238 2 6 -0.000114879 0.000355806 -0.000192722 3 6 -0.000276003 -0.000335604 0.000264167 4 6 -0.001172408 0.000455550 0.000031071 5 6 0.000667289 -0.000044827 -0.000109208 6 6 0.000385034 -0.000566074 -0.000051185 7 1 0.000027955 0.000045954 0.000032302 8 1 -0.000027141 -0.000052162 -0.000000228 9 1 0.000019811 -0.000049385 0.000001443 10 1 0.000046006 -0.000011538 0.000045914 11 6 0.000312017 -0.000369699 0.000035076 12 6 0.000693395 -0.000275880 -0.000080000 13 1 0.000038958 0.000083913 -0.000102788 14 1 -0.000027422 0.000015119 0.000030448 15 1 -0.000043915 -0.000026071 0.000056693 16 1 -0.000014607 0.000047620 -0.000041221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001172408 RMS 0.000309332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000738368 RMS 0.000190700 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 12 13 14 DE= -9.47D-05 DEPred=-8.49D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 4.0783D+00 6.9972D-01 Trust test= 1.11D+00 RLast= 2.33D-01 DXMaxT set to 2.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00124 0.01040 0.01155 0.01310 0.01790 Eigenvalues --- 0.01906 0.02209 0.02322 0.02662 0.02882 Eigenvalues --- 0.03044 0.03773 0.04151 0.07188 0.07726 Eigenvalues --- 0.09956 0.10375 0.10819 0.10880 0.11007 Eigenvalues --- 0.11146 0.13363 0.15057 0.15325 0.15775 Eigenvalues --- 0.16902 0.25716 0.25794 0.26106 0.26200 Eigenvalues --- 0.26466 0.27103 0.27464 0.27540 0.35007 Eigenvalues --- 0.41119 0.49763 0.52669 0.54691 0.63166 Eigenvalues --- 0.67387 0.69305 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-5.09186331D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82682 0.44240 -0.19287 -0.07635 Iteration 1 RMS(Cart)= 0.01879898 RMS(Int)= 0.00029486 Iteration 2 RMS(Cart)= 0.00013724 RMS(Int)= 0.00028425 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78464 0.00010 0.00008 -0.00011 -0.00014 2.78449 R2 2.54626 -0.00074 -0.00097 -0.00027 -0.00110 2.54517 R3 2.05921 -0.00006 0.00020 -0.00002 0.00019 2.05940 R4 2.81115 -0.00026 0.00112 -0.00088 -0.00004 2.81111 R5 2.53704 0.00038 0.00154 -0.00053 0.00101 2.53805 R6 2.78346 0.00055 -0.00047 0.00103 0.00043 2.78389 R7 2.53685 0.00062 0.00124 0.00005 0.00129 2.53814 R8 2.54630 -0.00073 -0.00115 -0.00010 -0.00112 2.54519 R9 2.05937 -0.00006 0.00038 -0.00026 0.00012 2.05949 R10 2.75729 -0.00007 0.00040 -0.00064 0.00004 2.75733 R11 2.05714 -0.00005 0.00001 0.00003 0.00004 2.05718 R12 2.05715 -0.00005 0.00003 0.00001 0.00004 2.05719 R13 2.04046 0.00002 -0.00006 0.00006 0.00000 2.04046 R14 2.04020 0.00000 -0.00004 -0.00012 -0.00015 2.04005 R15 2.04067 -0.00001 -0.00003 -0.00013 -0.00017 2.04050 R16 2.04003 0.00003 -0.00005 -0.00001 -0.00006 2.03997 A1 2.12703 0.00005 0.00127 0.00050 0.00111 2.12814 A2 2.03257 -0.00003 -0.00068 -0.00029 -0.00063 2.03194 A3 2.12349 -0.00002 -0.00060 -0.00020 -0.00047 2.12302 A4 2.03841 -0.00004 0.00198 0.00052 0.00135 2.03975 A5 2.10151 0.00029 -0.00116 -0.00001 -0.00061 2.10090 A6 2.14309 -0.00025 -0.00075 -0.00051 -0.00070 2.14238 A7 2.03879 -0.00014 0.00235 -0.00005 0.00113 2.03992 A8 2.14331 -0.00031 -0.00148 -0.00053 -0.00145 2.14186 A9 2.10095 0.00046 -0.00083 0.00056 0.00030 2.10125 A10 2.12741 -0.00003 0.00150 0.00017 0.00097 2.12838 A11 2.03271 0.00001 -0.00054 -0.00051 -0.00071 2.03200 A12 2.12299 0.00002 -0.00096 0.00035 -0.00026 2.12272 A13 2.10547 0.00008 0.00040 0.00013 0.00025 2.10571 A14 2.12998 -0.00003 0.00000 -0.00010 0.00004 2.13002 A15 2.04773 -0.00005 -0.00040 -0.00002 -0.00029 2.04745 A16 2.10557 0.00010 0.00048 -0.00001 0.00020 2.10577 A17 2.13004 -0.00005 0.00011 -0.00023 0.00001 2.13005 A18 2.04758 -0.00005 -0.00059 0.00024 -0.00022 2.04736 A19 2.15926 -0.00011 0.00054 -0.00106 -0.00052 2.15874 A20 2.15330 0.00002 -0.00008 -0.00004 -0.00011 2.15318 A21 1.97060 0.00008 -0.00046 0.00111 0.00065 1.97125 A22 2.15876 -0.00005 -0.00001 -0.00044 -0.00048 2.15828 A23 2.15367 0.00000 0.00034 -0.00058 -0.00027 2.15340 A24 1.97074 0.00006 -0.00026 0.00104 0.00075 1.97149 D1 -0.17069 0.00006 0.01385 0.00485 0.01874 -0.15194 D2 2.95109 0.00005 0.01607 0.00469 0.02079 2.97188 D3 2.98554 0.00004 0.01408 0.00406 0.01815 3.00368 D4 -0.17587 0.00003 0.01630 0.00390 0.02019 -0.15568 D5 0.01304 0.00000 -0.00096 0.00039 -0.00061 0.01244 D6 -3.12825 0.00000 -0.00088 0.00076 -0.00017 -3.12843 D7 3.13925 0.00002 -0.00121 0.00123 0.00002 3.13927 D8 -0.00205 0.00002 -0.00113 0.00159 0.00046 -0.00159 D9 0.23929 -0.00011 -0.02064 -0.00595 -0.02659 0.21270 D10 -2.88447 -0.00007 -0.02117 -0.00458 -0.02575 -2.91022 D11 -2.88197 -0.00011 -0.02289 -0.00579 -0.02869 -2.91067 D12 0.27745 -0.00007 -0.02343 -0.00442 -0.02786 0.24959 D13 -3.11006 -0.00008 -0.00013 -0.00380 -0.00390 -3.11396 D14 0.02370 -0.00003 -0.00029 -0.00171 -0.00197 0.02173 D15 0.01049 -0.00009 0.00229 -0.00396 -0.00170 0.00879 D16 -3.13893 -0.00003 0.00213 -0.00188 0.00023 -3.13871 D17 -0.16694 0.00004 0.01601 0.00186 0.01794 -0.14900 D18 2.98867 0.00004 0.01655 0.00066 0.01725 3.00592 D19 2.95728 0.00000 0.01655 0.00052 0.01711 2.97439 D20 -0.17030 -0.00001 0.01710 -0.00068 0.01641 -0.15388 D21 0.01053 -0.00007 0.00250 -0.00463 -0.00216 0.00836 D22 -3.13797 -0.00006 0.00079 -0.00268 -0.00193 -3.13989 D23 -3.11262 -0.00002 0.00187 -0.00321 -0.00131 -3.11392 D24 0.02207 -0.00002 0.00016 -0.00126 -0.00107 0.02100 D25 0.00912 0.00004 -0.00330 0.00357 0.00025 0.00937 D26 -3.12913 -0.00002 -0.00105 0.00078 -0.00032 -3.12945 D27 3.13597 0.00005 -0.00387 0.00482 0.00098 3.13695 D28 -0.00228 -0.00001 -0.00162 0.00204 0.00041 -0.00187 D29 0.07362 -0.00005 -0.00465 -0.00487 -0.00958 0.06405 D30 -3.06825 -0.00005 -0.00473 -0.00522 -0.00999 -3.07824 D31 -3.07116 0.00000 -0.00679 -0.00221 -0.00903 -3.08019 D32 0.07015 -0.00001 -0.00687 -0.00256 -0.00945 0.06070 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.065263 0.001800 NO RMS Displacement 0.018795 0.001200 NO Predicted change in Energy=-1.451718D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.008612 0.897419 -0.155223 2 6 0 -2.543629 0.812431 -0.021898 3 6 0 -1.795452 2.097843 0.006817 4 6 0 -2.589374 3.326895 0.178126 5 6 0 -3.935499 3.317617 0.134770 6 6 0 -4.664376 2.071086 -0.074782 7 1 0 -4.536900 -0.043227 -0.309281 8 1 0 -2.028863 4.249207 0.329477 9 1 0 -4.523331 4.226590 0.250089 10 1 0 -5.747719 2.134492 -0.161006 11 6 0 -1.939905 -0.382258 0.088085 12 6 0 -0.461659 2.164884 -0.136343 13 1 0 -0.874503 -0.505655 0.212914 14 1 0 -2.472555 -1.320990 0.065943 15 1 0 0.167970 1.301185 -0.289741 16 1 0 0.092093 3.091313 -0.115723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473491 0.000000 3 C 2.522966 1.487574 0.000000 4 C 2.833322 2.522822 1.473169 0.000000 5 C 2.438607 2.870158 2.466581 1.346855 0.000000 6 C 1.346845 2.466693 2.870209 2.438575 1.459114 7 H 1.089787 2.188120 3.492798 3.922772 3.442984 8 H 3.922860 3.492833 2.187912 1.089835 2.130970 9 H 3.393022 3.955968 3.468727 2.134202 1.088613 10 H 2.134215 3.468917 3.955998 3.392931 2.184356 11 C 2.444652 1.343079 2.485633 3.766661 4.204004 12 C 3.766657 2.485322 1.343128 2.444654 3.670131 13 H 3.453517 2.139736 2.769265 4.198861 4.898287 14 H 2.707346 2.136411 3.485740 4.650706 4.864321 15 H 4.198210 2.768282 2.139541 3.453310 4.591804 16 H 4.650862 3.485561 2.136545 2.707787 4.041714 6 7 8 9 10 6 C 0.000000 7 H 2.131093 0.000000 8 H 3.442901 5.012310 0.000000 9 H 2.184407 4.306323 2.495834 0.000000 10 H 1.088617 2.496102 4.306099 2.458659 0.000000 11 C 3.669900 2.649005 4.638605 5.286002 4.571162 12 C 4.204214 4.638238 2.649060 4.571340 5.286205 13 H 4.591895 3.728227 4.894369 5.975741 5.555036 14 H 4.041047 2.456622 5.594051 5.917368 4.766399 15 H 4.898012 4.893222 3.728317 5.554973 5.975479 16 H 4.864826 5.593780 2.457107 4.767054 5.917851 11 12 13 14 15 11 C 0.000000 12 C 2.953559 0.000000 13 H 1.079764 2.724738 0.000000 14 H 1.079548 4.029384 1.800039 0.000000 15 H 2.723943 1.079787 2.145713 3.738272 0.000000 16 H 4.029422 1.079508 3.739050 5.106744 1.800167 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 -0.685776 1.411411 0.122015 2 6 0 0.621092 0.743606 -0.009549 3 6 0 0.620968 -0.743845 0.009560 4 6 0 -0.685743 -1.411492 -0.120752 5 6 0 -1.843838 -0.724954 -0.082051 6 6 0 -1.843869 0.725022 0.080998 7 1 0 -0.667079 2.494515 0.241053 8 1 0 -0.667331 -2.494885 -0.237630 9 1 0 -2.810654 -1.218025 -0.167060 10 1 0 -2.810753 1.217978 0.165947 11 6 0 1.741920 1.468207 -0.159745 12 6 0 1.742163 -1.468074 0.159260 13 1 0 2.722882 1.034848 -0.285452 14 1 0 1.753904 2.547613 -0.172485 15 1 0 2.722909 -1.033906 0.284057 16 1 0 1.754625 -2.547420 0.173154 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2041519 2.3569338 1.3691941 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 186.6959274761 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: "\\icnas3.cc.ic.ac.uk\ja1915\Xyleleneoptminimumexcercise3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000074 -0.000009 0.000156 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.873147934746E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-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 -0.000155908 0.000069216 0.000101377 2 6 0.000130452 -0.000027228 -0.000049573 3 6 0.000230127 -0.000288660 -0.000030494 4 6 -0.000215987 0.000275764 0.000031300 5 6 -0.000024217 -0.000107197 -0.000089641 6 6 0.000081376 0.000068700 -0.000004118 7 1 0.000017826 0.000026042 0.000003564 8 1 -0.000008919 -0.000037261 0.000014526 9 1 0.000002867 -0.000027881 0.000013659 10 1 0.000022905 0.000003010 0.000007979 11 6 0.000001775 0.000062482 -0.000072528 12 6 -0.000097078 -0.000049000 0.000026272 13 1 0.000025467 0.000032281 -0.000049386 14 1 -0.000015409 0.000003160 0.000046440 15 1 0.000013855 -0.000020006 0.000063237 16 1 -0.000009132 0.000016577 -0.000012613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288660 RMS 0.000090085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279474 RMS 0.000055673 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 13 14 15 DE= -1.57D-05 DEPred=-1.45D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.80D-02 DXNew= 4.0783D+00 2.3405D-01 Trust test= 1.08D+00 RLast= 7.80D-02 DXMaxT set to 2.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00075 0.01045 0.01170 0.01306 0.01799 Eigenvalues --- 0.01998 0.02235 0.02333 0.02659 0.02866 Eigenvalues --- 0.03043 0.03800 0.04162 0.07231 0.07720 Eigenvalues --- 0.09954 0.10378 0.10819 0.10880 0.11007 Eigenvalues --- 0.11122 0.13678 0.15087 0.15350 0.15776 Eigenvalues --- 0.17424 0.25726 0.25792 0.26128 0.26200 Eigenvalues --- 0.26483 0.27103 0.27481 0.27541 0.35255 Eigenvalues --- 0.41253 0.49867 0.52675 0.54296 0.65812 Eigenvalues --- 0.67443 0.73619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.09855520D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50267 -0.38781 -0.08379 0.03307 -0.06414 Iteration 1 RMS(Cart)= 0.02628279 RMS(Int)= 0.00024960 Iteration 2 RMS(Cart)= 0.00027210 RMS(Int)= 0.00019557 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00019557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78449 0.00010 -0.00058 0.00050 -0.00017 2.78432 R2 2.54517 -0.00006 -0.00028 -0.00002 -0.00020 2.54497 R3 2.05940 -0.00003 0.00033 -0.00015 0.00017 2.05957 R4 2.81111 -0.00012 0.00106 -0.00088 -0.00002 2.81109 R5 2.53805 -0.00009 0.00065 -0.00024 0.00041 2.53846 R6 2.78389 0.00028 -0.00033 0.00078 0.00036 2.78424 R7 2.53814 -0.00010 0.00058 -0.00030 0.00028 2.53843 R8 2.54519 -0.00005 -0.00029 -0.00005 -0.00024 2.54494 R9 2.05949 -0.00003 0.00031 -0.00022 0.00010 2.05959 R10 2.75733 -0.00014 -0.00033 -0.00038 -0.00052 2.75680 R11 2.05718 -0.00002 0.00010 -0.00006 0.00003 2.05721 R12 2.05719 -0.00002 0.00011 -0.00008 0.00003 2.05722 R13 2.04046 0.00002 0.00007 0.00006 0.00014 2.04059 R14 2.04005 0.00000 -0.00005 0.00004 -0.00001 2.04004 R15 2.04050 0.00002 -0.00016 0.00028 0.00012 2.04062 R16 2.03997 0.00001 0.00012 -0.00009 0.00003 2.04001 A1 2.12814 0.00002 0.00157 0.00037 0.00146 2.12961 A2 2.03194 -0.00002 -0.00055 -0.00031 -0.00062 2.03132 A3 2.12302 -0.00001 -0.00102 -0.00004 -0.00082 2.12220 A4 2.03975 -0.00001 0.00205 0.00020 0.00145 2.04120 A5 2.10090 0.00010 -0.00131 -0.00053 -0.00145 2.09945 A6 2.14238 -0.00009 -0.00067 0.00033 0.00005 2.14243 A7 2.03992 -0.00004 0.00214 0.00004 0.00139 2.04130 A8 2.14186 -0.00002 -0.00040 0.00065 0.00064 2.14250 A9 2.10125 0.00006 -0.00169 -0.00067 -0.00197 2.09928 A10 2.12838 -0.00002 0.00146 0.00026 0.00125 2.12964 A11 2.03200 0.00000 -0.00050 -0.00040 -0.00067 2.03133 A12 2.12272 0.00002 -0.00097 0.00016 -0.00057 2.12216 A13 2.10571 0.00002 0.00033 -0.00003 0.00011 2.10583 A14 2.13002 0.00000 -0.00025 0.00007 -0.00009 2.12993 A15 2.04745 -0.00002 -0.00008 -0.00003 -0.00002 2.04743 A16 2.10577 0.00003 0.00038 -0.00009 0.00010 2.10587 A17 2.13005 -0.00001 -0.00026 0.00003 -0.00014 2.12991 A18 2.04736 -0.00002 -0.00012 0.00006 0.00003 2.04740 A19 2.15874 -0.00004 0.00007 -0.00005 0.00002 2.15876 A20 2.15318 0.00001 0.00025 -0.00006 0.00019 2.15337 A21 1.97125 0.00003 -0.00031 0.00011 -0.00020 1.97105 A22 2.15828 0.00001 0.00097 -0.00068 0.00028 2.15856 A23 2.15340 -0.00002 -0.00088 0.00097 0.00008 2.15349 A24 1.97149 0.00001 -0.00008 -0.00027 -0.00036 1.97113 D1 -0.15194 0.00005 0.02177 0.00415 0.02596 -0.12598 D2 2.97188 0.00004 0.02431 0.00437 0.02872 3.00060 D3 3.00368 0.00002 0.02155 0.00228 0.02384 3.02753 D4 -0.15568 0.00001 0.02409 0.00250 0.02660 -0.12908 D5 0.01244 -0.00002 -0.00046 -0.00171 -0.00218 0.01025 D6 -3.12843 -0.00002 -0.00011 -0.00167 -0.00179 -3.13022 D7 3.13927 0.00001 -0.00022 0.00026 0.00005 3.13932 D8 -0.00159 0.00001 0.00014 0.00030 0.00044 -0.00115 D9 0.21270 -0.00006 -0.03137 -0.00429 -0.03564 0.17706 D10 -2.91022 -0.00008 -0.03308 -0.00583 -0.03891 -2.94913 D11 -2.91067 -0.00005 -0.03396 -0.00450 -0.03845 -2.94912 D12 0.24959 -0.00007 -0.03567 -0.00604 -0.04172 0.20787 D13 -3.11396 -0.00004 -0.00221 -0.00292 -0.00510 -3.11906 D14 0.02173 -0.00004 -0.00096 -0.00332 -0.00426 0.01747 D15 0.00879 -0.00005 0.00054 -0.00269 -0.00217 0.00662 D16 -3.13871 -0.00005 0.00179 -0.00309 -0.00132 -3.14003 D17 -0.14900 0.00001 0.02165 0.00213 0.02382 -0.12518 D18 3.00592 0.00000 0.02167 0.00058 0.02228 3.02820 D19 2.97439 0.00003 0.02336 0.00364 0.02703 3.00142 D20 -0.15388 0.00001 0.02338 0.00210 0.02549 -0.12839 D21 0.00836 -0.00005 0.00030 -0.00223 -0.00196 0.00640 D22 -3.13989 0.00000 -0.00174 0.00168 -0.00009 -3.13998 D23 -3.11392 -0.00006 -0.00157 -0.00383 -0.00537 -3.11929 D24 0.02100 -0.00002 -0.00360 0.00008 -0.00350 0.01751 D25 0.00937 0.00002 -0.00036 0.00040 0.00004 0.00941 D26 -3.12945 -0.00001 0.00003 -0.00092 -0.00091 -3.13035 D27 3.13695 0.00004 -0.00038 0.00202 0.00167 3.13862 D28 -0.00187 0.00000 0.00000 0.00071 0.00072 -0.00115 D29 0.06405 -0.00002 -0.01099 -0.00072 -0.01173 0.05232 D30 -3.07824 -0.00003 -0.01133 -0.00076 -0.01210 -3.09034 D31 -3.08019 0.00001 -0.01136 0.00054 -0.01082 -3.09102 D32 0.06070 0.00001 -0.01170 0.00050 -0.01120 0.04951 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.092911 0.001800 NO RMS Displacement 0.026283 0.001200 NO Predicted change in Energy=-1.099762D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.011033 0.896528 -0.135382 2 6 0 -2.544242 0.812587 -0.024071 3 6 0 -1.795909 2.097800 0.008749 4 6 0 -2.590234 3.329563 0.159061 5 6 0 -3.936386 3.320217 0.120886 6 6 0 -4.666659 2.070596 -0.061747 7 1 0 -4.541339 -0.046135 -0.269520 8 1 0 -2.029250 4.254480 0.292012 9 1 0 -4.523282 4.231545 0.221642 10 1 0 -5.751194 2.131850 -0.133541 11 6 0 -1.938516 -0.383415 0.060318 12 6 0 -0.459446 2.163869 -0.109123 13 1 0 -0.870904 -0.508128 0.163748 14 1 0 -2.471279 -1.322029 0.036149 15 1 0 0.173449 1.299031 -0.241685 16 1 0 0.093911 3.090476 -0.085271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473401 0.000000 3 C 2.524005 1.487566 0.000000 4 C 2.832847 2.524049 1.473358 0.000000 5 C 2.438342 2.871809 2.467492 1.346726 0.000000 6 C 1.346738 2.467521 2.871744 2.438298 1.458837 7 H 1.089877 2.187703 3.494464 3.922477 3.442486 8 H 3.922496 3.494533 2.187683 1.089886 2.130563 9 H 3.392964 3.958061 3.469402 2.134048 1.088631 10 H 2.134053 3.469435 3.957990 3.392904 2.184142 11 C 2.443743 1.343297 2.485845 3.771033 4.208568 12 C 3.771023 2.485875 1.343277 2.443567 3.671397 13 H 3.452962 2.140006 2.769571 4.205233 4.904614 14 H 2.705968 2.136711 3.485987 4.654736 4.868693 15 H 4.205140 2.769446 2.139889 3.452767 4.594278 16 H 4.654727 3.486026 2.136742 2.705826 4.042100 6 7 8 9 10 6 C 0.000000 7 H 2.130593 0.000000 8 H 3.442444 5.012106 0.000000 9 H 2.184162 4.305823 2.495129 0.000000 10 H 1.088633 2.495167 4.305754 2.458179 0.000000 11 C 3.671490 2.645230 4.644566 5.291966 4.571723 12 C 4.208514 4.644535 2.644967 4.571592 5.291901 13 H 4.594390 3.724681 4.903127 5.983955 5.556536 14 H 4.042176 2.450814 5.599850 5.923454 4.766122 15 H 4.904523 4.903007 3.724433 5.556401 5.983868 16 H 4.868648 5.599806 2.450523 4.765994 5.923390 11 12 13 14 15 11 C 0.000000 12 C 2.950426 0.000000 13 H 1.079836 2.717227 0.000000 14 H 1.079545 4.027414 1.799976 0.000000 15 H 2.717026 1.079849 2.126235 3.733863 0.000000 16 H 4.027391 1.079524 3.734010 5.105403 1.800018 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 -0.687214 1.412834 0.101321 2 6 0 0.620964 0.743755 -0.007833 3 6 0 0.620885 -0.743728 0.007941 4 6 0 -0.687278 -1.412782 -0.100964 5 6 0 -1.845382 -0.726220 -0.067817 6 6 0 -1.845347 0.726331 0.067461 7 1 0 -0.669455 2.498107 0.199810 8 1 0 -0.669584 -2.498124 -0.198795 9 1 0 -2.812395 -1.221281 -0.137941 10 1 0 -2.812354 1.221402 0.137638 11 6 0 1.744632 1.469143 -0.132853 12 6 0 1.744431 -1.469305 0.132735 13 1 0 2.728451 1.036357 -0.236974 14 1 0 1.756582 2.548563 -0.144126 15 1 0 2.728296 -1.036497 0.236469 16 1 0 1.756321 -2.548706 0.143967 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2078773 2.3567051 1.3663323 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 186.6851469280 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: "\\icnas3.cc.ic.ac.uk\ja1915\Xyleleneoptminimumexcercise3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000004 0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.873026938824E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-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 -0.000117286 -0.000065762 0.000073961 2 6 0.000208218 -0.000048982 -0.000017995 3 6 0.000141072 -0.000151096 0.000001735 4 6 -0.000017789 0.000161579 -0.000045090 5 6 -0.000114765 -0.000081637 -0.000029241 6 6 0.000018767 0.000125868 -0.000002312 7 1 0.000003194 0.000015697 -0.000007535 8 1 -0.000011325 -0.000012550 0.000014182 9 1 0.000002181 -0.000014257 0.000023689 10 1 0.000011761 0.000002136 -0.000012402 11 6 -0.000000923 0.000119484 -0.000040931 12 6 -0.000070290 -0.000102767 0.000053143 13 1 0.000002353 0.000034428 -0.000029292 14 1 -0.000016418 0.000018083 0.000015595 15 1 -0.000015657 -0.000011132 0.000021488 16 1 -0.000023094 0.000010910 -0.000018995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208218 RMS 0.000067483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163325 RMS 0.000050389 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 13 14 15 16 DE= -1.21D-05 DEPred=-1.10D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 4.0783D+00 3.2690D-01 Trust test= 1.10D+00 RLast= 1.09D-01 DXMaxT set to 2.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00053 0.01048 0.01182 0.01294 0.01798 Eigenvalues --- 0.01985 0.02192 0.02331 0.02656 0.02867 Eigenvalues --- 0.03042 0.03799 0.04201 0.07233 0.07714 Eigenvalues --- 0.10007 0.10370 0.10823 0.10879 0.11008 Eigenvalues --- 0.11086 0.13714 0.15111 0.15425 0.15778 Eigenvalues --- 0.17378 0.25719 0.25792 0.26126 0.26199 Eigenvalues --- 0.26497 0.27104 0.27485 0.27541 0.35220 Eigenvalues --- 0.39877 0.49986 0.52545 0.53401 0.66245 Eigenvalues --- 0.67382 0.76841 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.99507903D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.82758 -0.49540 -0.27502 -0.06669 0.00953 Iteration 1 RMS(Cart)= 0.03273439 RMS(Int)= 0.00027041 Iteration 2 RMS(Cart)= 0.00042246 RMS(Int)= 0.00012661 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78432 0.00012 -0.00039 0.00022 -0.00023 2.78409 R2 2.54497 0.00005 -0.00035 0.00045 0.00016 2.54512 R3 2.05957 -0.00001 0.00026 -0.00010 0.00017 2.05973 R4 2.81109 -0.00015 0.00035 -0.00056 -0.00034 2.81075 R5 2.53846 -0.00016 0.00056 -0.00026 0.00030 2.53876 R6 2.78424 0.00016 0.00030 -0.00016 0.00009 2.78433 R7 2.53843 -0.00012 0.00052 -0.00015 0.00037 2.53880 R8 2.54494 0.00007 -0.00038 0.00049 0.00018 2.54513 R9 2.05959 -0.00001 0.00016 -0.00005 0.00012 2.05970 R10 2.75680 -0.00008 -0.00057 -0.00025 -0.00070 2.75610 R11 2.05721 -0.00001 0.00007 0.00000 0.00007 2.05728 R12 2.05722 -0.00001 0.00007 0.00000 0.00007 2.05729 R13 2.04059 0.00000 0.00011 -0.00008 0.00004 2.04063 R14 2.04004 -0.00001 -0.00007 -0.00003 -0.00010 2.03995 R15 2.04062 0.00000 0.00006 -0.00007 -0.00001 2.04061 R16 2.04001 0.00000 0.00000 -0.00003 -0.00003 2.03998 A1 2.12961 -0.00002 0.00173 -0.00029 0.00113 2.13073 A2 2.03132 0.00002 -0.00068 0.00033 -0.00019 2.03112 A3 2.12220 0.00001 -0.00103 -0.00003 -0.00090 2.12130 A4 2.04120 0.00003 0.00182 0.00039 0.00169 2.04289 A5 2.09945 0.00008 -0.00161 -0.00013 -0.00148 2.09797 A6 2.14243 -0.00011 -0.00016 -0.00026 -0.00017 2.14226 A7 2.04130 0.00000 0.00175 0.00033 0.00157 2.04287 A8 2.14250 -0.00012 0.00019 -0.00086 -0.00042 2.14208 A9 2.09928 0.00011 -0.00190 0.00054 -0.00111 2.09817 A10 2.12964 -0.00003 0.00146 -0.00013 0.00103 2.13066 A11 2.03133 0.00002 -0.00072 0.00035 -0.00023 2.03110 A12 2.12216 0.00001 -0.00072 -0.00020 -0.00077 2.12139 A13 2.10583 0.00002 0.00022 0.00009 0.00019 2.10601 A14 2.12993 0.00000 -0.00017 -0.00023 -0.00033 2.12960 A15 2.04743 -0.00001 -0.00005 0.00014 0.00015 2.04758 A16 2.10587 0.00001 0.00022 0.00006 0.00015 2.10602 A17 2.12991 0.00000 -0.00023 -0.00017 -0.00034 2.12958 A18 2.04740 -0.00001 0.00001 0.00011 0.00019 2.04758 A19 2.15876 -0.00003 -0.00013 0.00000 -0.00014 2.15862 A20 2.15337 -0.00001 0.00017 -0.00035 -0.00018 2.15319 A21 1.97105 0.00004 -0.00003 0.00035 0.00032 1.97137 A22 2.15856 -0.00001 0.00008 0.00001 0.00010 2.15866 A23 2.15349 -0.00002 0.00004 -0.00036 -0.00032 2.15317 A24 1.97113 0.00003 -0.00012 0.00034 0.00022 1.97135 D1 -0.12598 0.00003 0.03008 0.00237 0.03247 -0.09351 D2 3.00060 0.00003 0.03321 0.00316 0.03639 3.03699 D3 3.02753 0.00000 0.02822 0.00116 0.02939 3.05692 D4 -0.12908 0.00000 0.03136 0.00195 0.03331 -0.09577 D5 0.01025 -0.00002 -0.00183 -0.00116 -0.00298 0.00727 D6 -3.13022 -0.00002 -0.00130 -0.00155 -0.00286 -3.13307 D7 3.13932 0.00001 0.00012 0.00012 0.00026 3.13957 D8 -0.00115 0.00001 0.00065 -0.00028 0.00038 -0.00077 D9 0.17706 -0.00004 -0.04180 -0.00324 -0.04503 0.13203 D10 -2.94913 -0.00004 -0.04432 -0.00391 -0.04823 -2.99736 D11 -2.94912 -0.00004 -0.04500 -0.00405 -0.04904 -2.99816 D12 0.20787 -0.00004 -0.04752 -0.00472 -0.05224 0.15563 D13 -3.11906 -0.00003 -0.00543 -0.00034 -0.00576 -3.12483 D14 0.01747 -0.00002 -0.00393 -0.00032 -0.00424 0.01323 D15 0.00662 -0.00002 -0.00209 0.00050 -0.00160 0.00502 D16 -3.14003 -0.00001 -0.00059 0.00052 -0.00008 -3.14011 D17 -0.12518 0.00002 0.02794 0.00328 0.03125 -0.09393 D18 3.02820 0.00000 0.02650 0.00184 0.02835 3.05655 D19 3.00142 0.00003 0.03042 0.00392 0.03437 3.03579 D20 -0.12839 0.00000 0.02898 0.00248 0.03147 -0.09692 D21 0.00640 -0.00002 -0.00287 0.00043 -0.00245 0.00395 D22 -3.13998 -0.00002 -0.00077 -0.00073 -0.00151 -3.14149 D23 -3.11929 -0.00002 -0.00551 -0.00027 -0.00577 -3.12506 D24 0.01751 -0.00002 -0.00341 -0.00142 -0.00483 0.01268 D25 0.00941 0.00000 0.00039 -0.00210 -0.00170 0.00771 D26 -3.13035 -0.00002 -0.00066 -0.00210 -0.00277 -3.13312 D27 3.13862 0.00002 0.00191 -0.00058 0.00135 3.13996 D28 -0.00115 0.00000 0.00086 -0.00058 0.00028 -0.00087 D29 0.05232 0.00000 -0.01447 0.00095 -0.01352 0.03880 D30 -3.09034 0.00000 -0.01497 0.00133 -0.01364 -3.10399 D31 -3.09102 0.00001 -0.01346 0.00096 -0.01251 -3.10352 D32 0.04951 0.00002 -0.01397 0.00134 -0.01263 0.03688 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.114545 0.001800 NO RMS Displacement 0.032731 0.001200 NO Predicted change in Energy=-6.528221D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.013334 0.895317 -0.110398 2 6 0 -2.544756 0.813165 -0.026253 3 6 0 -1.796494 2.098069 0.011728 4 6 0 -2.591067 3.332739 0.134855 5 6 0 -3.937497 3.322891 0.103877 6 6 0 -4.668974 2.069984 -0.045431 7 1 0 -4.545661 -0.049475 -0.220025 8 1 0 -2.029956 4.260723 0.244348 9 1 0 -4.523443 4.236635 0.187175 10 1 0 -5.754690 2.128752 -0.099904 11 6 0 -1.936638 -0.383645 0.025779 12 6 0 -0.457317 2.161667 -0.074759 13 1 0 -0.866867 -0.508927 0.103133 14 1 0 -2.469414 -1.322081 -0.002379 15 1 0 0.177755 1.294834 -0.181305 16 1 0 0.096041 3.088185 -0.048217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473279 0.000000 3 C 2.525057 1.487387 0.000000 4 C 2.832670 2.525144 1.473403 0.000000 5 C 2.438192 2.873219 2.468315 1.346822 0.000000 6 C 1.346821 2.468251 2.873186 2.438186 1.458468 7 H 1.089964 2.187536 3.496223 3.922467 3.442039 8 H 3.922447 3.496269 2.187621 1.089949 2.130252 9 H 3.393105 3.959911 3.469942 2.133973 1.088668 10 H 2.133961 3.469851 3.959889 3.393111 2.183960 11 C 2.442736 1.343454 2.485708 3.775141 4.212832 12 C 3.774940 2.485602 1.343473 2.442998 3.673147 13 H 3.452210 2.140089 2.769294 4.210970 4.910357 14 H 2.704110 2.136708 3.485749 4.658431 4.872610 15 H 4.210685 2.769136 2.140118 3.452447 4.596699 16 H 4.658272 3.485686 2.136728 2.704417 4.043223 6 7 8 9 10 6 C 0.000000 7 H 2.130211 0.000000 8 H 3.442052 5.012207 0.000000 9 H 2.183955 4.305467 2.494259 0.000000 10 H 1.088668 2.494164 4.305514 2.457957 0.000000 11 C 3.673014 2.641797 4.650445 5.297603 4.572248 12 C 4.212757 4.650249 2.642169 4.572470 5.297535 13 H 4.596615 3.721431 4.911443 5.991491 5.557822 14 H 4.043022 2.444933 5.605505 5.929105 4.765584 15 H 4.910204 4.911142 3.721782 5.557988 5.991322 16 H 4.872587 5.605338 2.445465 4.765918 5.929100 11 12 13 14 15 11 C 0.000000 12 C 2.945694 0.000000 13 H 1.079856 2.707665 0.000000 14 H 1.079492 4.023714 1.800141 0.000000 15 H 2.707551 1.079846 2.103733 3.726628 0.000000 16 H 4.023787 1.079510 3.726836 5.102362 1.800138 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 -0.688494 1.414340 0.075399 2 6 0 0.620699 0.743571 -0.006039 3 6 0 0.620547 -0.743771 0.005544 4 6 0 -0.688923 -1.414297 -0.075706 5 6 0 -1.847082 -0.727310 -0.050273 6 6 0 -1.846850 0.727663 0.050623 7 1 0 -0.671714 2.501714 0.148595 8 1 0 -0.672371 -2.501635 -0.149269 9 1 0 -2.814255 -1.224340 -0.102576 10 1 0 -2.813859 1.225002 0.103029 11 6 0 1.747374 1.469381 -0.099172 12 6 0 1.747162 -1.469612 0.099421 13 1 0 2.733714 1.036741 -0.176920 14 1 0 1.759349 2.548777 -0.107161 15 1 0 2.733544 -1.037034 0.176850 16 1 0 1.758992 -2.549018 0.108671 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2129096 2.3561747 1.3636351 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 186.6793800053 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: "\\icnas3.cc.ic.ac.uk\ja1915\Xyleleneoptminimumexcercise3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 -0.000003 0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872947843546E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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 -0.000189384 0.000035299 0.000032793 2 6 0.000138305 -0.000113907 0.000022521 3 6 0.000157681 -0.000021530 -0.000045619 4 6 -0.000070023 0.000070071 -0.000041930 5 6 0.000046602 -0.000006495 0.000027540 6 6 0.000018213 -0.000028362 -0.000004399 7 1 0.000013562 0.000012097 -0.000006620 8 1 -0.000002652 -0.000019436 0.000004157 9 1 0.000001314 -0.000014338 0.000005778 10 1 0.000013445 0.000008946 -0.000016491 11 6 -0.000027974 0.000085089 -0.000029567 12 6 -0.000125215 0.000022967 0.000031584 13 1 0.000010509 -0.000001669 -0.000012571 14 1 0.000000813 -0.000016353 0.000017280 15 1 0.000004983 -0.000011628 0.000007146 16 1 0.000009821 -0.000000752 0.000008397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189384 RMS 0.000054538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141532 RMS 0.000027615 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 13 14 15 16 17 DE= -7.91D-06 DEPred=-6.53D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 4.0783D+00 4.0957D-01 Trust test= 1.21D+00 RLast= 1.37D-01 DXMaxT set to 2.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00033 0.01051 0.01159 0.01292 0.01801 Eigenvalues --- 0.02008 0.02146 0.02311 0.02659 0.02870 Eigenvalues --- 0.03042 0.03800 0.04177 0.07258 0.07722 Eigenvalues --- 0.10057 0.10370 0.10821 0.10879 0.11014 Eigenvalues --- 0.11062 0.13755 0.15134 0.15438 0.15789 Eigenvalues --- 0.17523 0.25699 0.25799 0.26124 0.26199 Eigenvalues --- 0.26514 0.27104 0.27495 0.27541 0.35071 Eigenvalues --- 0.38438 0.50174 0.52190 0.53002 0.66367 Eigenvalues --- 0.67514 0.78486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.81175989D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19540 0.36000 -0.62059 0.05231 0.01288 Iteration 1 RMS(Cart)= 0.01955052 RMS(Int)= 0.00011956 Iteration 2 RMS(Cart)= 0.00015194 RMS(Int)= 0.00008308 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78409 0.00014 -0.00008 0.00034 0.00022 2.78431 R2 2.54512 -0.00004 -0.00005 -0.00013 -0.00014 2.54499 R3 2.05973 -0.00002 0.00010 -0.00006 0.00004 2.05977 R4 2.81075 0.00003 -0.00018 0.00025 -0.00002 2.81074 R5 2.53876 -0.00007 0.00024 -0.00022 0.00002 2.53878 R6 2.78433 0.00004 0.00023 -0.00003 0.00016 2.78449 R7 2.53880 -0.00011 0.00017 -0.00016 0.00001 2.53881 R8 2.54513 -0.00005 -0.00007 -0.00012 -0.00014 2.54499 R9 2.05970 -0.00002 0.00006 -0.00002 0.00004 2.05974 R10 2.75610 0.00000 -0.00040 0.00013 -0.00019 2.75592 R11 2.05728 -0.00001 0.00002 -0.00002 0.00000 2.05729 R12 2.05729 -0.00001 0.00002 -0.00002 0.00000 2.05729 R13 2.04063 0.00001 0.00008 0.00004 0.00012 2.04076 R14 2.03995 0.00001 -0.00001 0.00006 0.00005 2.04000 R15 2.04061 0.00001 0.00007 0.00005 0.00012 2.04073 R16 2.03998 0.00000 0.00002 0.00000 0.00002 2.04000 A1 2.13073 -0.00002 0.00092 -0.00008 0.00063 2.13136 A2 2.03112 0.00000 -0.00035 -0.00009 -0.00034 2.03078 A3 2.12130 0.00001 -0.00055 0.00017 -0.00027 2.12102 A4 2.04289 -0.00002 0.00099 -0.00004 0.00061 2.04350 A5 2.09797 0.00004 -0.00100 0.00008 -0.00075 2.09722 A6 2.14226 -0.00002 0.00003 -0.00003 0.00017 2.14243 A7 2.04287 -0.00001 0.00093 0.00004 0.00064 2.04351 A8 2.14208 0.00002 0.00035 -0.00014 0.00037 2.14245 A9 2.09817 -0.00001 -0.00124 0.00010 -0.00098 2.09719 A10 2.13066 0.00001 0.00080 0.00002 0.00063 2.13129 A11 2.03110 -0.00001 -0.00038 -0.00004 -0.00033 2.03077 A12 2.12139 0.00000 -0.00040 0.00003 -0.00028 2.12111 A13 2.10601 0.00003 0.00007 0.00005 0.00005 2.10606 A14 2.12960 -0.00001 -0.00009 0.00005 0.00000 2.12959 A15 2.04758 -0.00002 0.00003 -0.00011 -0.00004 2.04753 A16 2.10602 0.00001 0.00005 0.00007 0.00004 2.10607 A17 2.12958 0.00000 -0.00011 0.00008 0.00000 2.12958 A18 2.04758 -0.00002 0.00006 -0.00015 -0.00004 2.04754 A19 2.15862 -0.00001 0.00001 0.00008 0.00009 2.15871 A20 2.15319 0.00001 0.00006 0.00014 0.00021 2.15340 A21 1.97137 -0.00001 -0.00007 -0.00022 -0.00029 1.97107 A22 2.15866 -0.00001 0.00022 -0.00014 0.00008 2.15874 A23 2.15317 0.00001 -0.00003 0.00019 0.00016 2.15333 A24 1.97135 0.00000 -0.00019 -0.00005 -0.00024 1.97111 D1 -0.09351 0.00001 0.01887 0.00021 0.01909 -0.07442 D2 3.03699 0.00001 0.02097 0.00050 0.02149 3.05848 D3 3.05692 0.00000 0.01710 -0.00015 0.01696 3.07388 D4 -0.09577 0.00000 0.01921 0.00015 0.01936 -0.07641 D5 0.00727 -0.00001 -0.00180 -0.00016 -0.00196 0.00532 D6 -3.13307 -0.00001 -0.00160 -0.00057 -0.00217 -3.13524 D7 3.13957 0.00001 0.00006 0.00021 0.00029 3.13986 D8 -0.00077 0.00000 0.00026 -0.00019 0.00007 -0.00070 D9 0.13203 -0.00001 -0.02586 -0.00067 -0.02652 0.10551 D10 -2.99736 -0.00002 -0.02835 -0.00107 -0.02942 -3.02677 D11 -2.99816 -0.00001 -0.02802 -0.00098 -0.02899 -3.02715 D12 0.15563 -0.00003 -0.03051 -0.00137 -0.03188 0.12376 D13 -3.12483 -0.00001 -0.00373 -0.00039 -0.00412 -3.12894 D14 0.01323 -0.00002 -0.00313 -0.00034 -0.00347 0.00976 D15 0.00502 -0.00001 -0.00149 -0.00007 -0.00157 0.00345 D16 -3.14011 -0.00001 -0.00089 -0.00003 -0.00092 -3.14104 D17 -0.09393 0.00001 0.01750 0.00119 0.01871 -0.07522 D18 3.05655 -0.00001 0.01610 0.00067 0.01678 3.07332 D19 3.03579 0.00002 0.01994 0.00158 0.02153 3.05732 D20 -0.09692 0.00001 0.01854 0.00106 0.01960 -0.07732 D21 0.00395 0.00000 -0.00128 0.00066 -0.00063 0.00332 D22 -3.14149 0.00002 -0.00022 0.00056 0.00034 -3.14116 D23 -3.12506 -0.00001 -0.00388 0.00025 -0.00362 -3.12868 D24 0.01268 0.00000 -0.00281 0.00015 -0.00266 0.01002 D25 0.00771 -0.00001 -0.00037 -0.00119 -0.00156 0.00615 D26 -3.13312 -0.00001 -0.00107 -0.00076 -0.00182 -3.13495 D27 3.13996 0.00001 0.00110 -0.00064 0.00047 3.14043 D28 -0.00087 0.00001 0.00041 -0.00021 0.00020 -0.00067 D29 0.03880 0.00001 -0.00811 0.00066 -0.00745 0.03135 D30 -3.10399 0.00001 -0.00830 0.00105 -0.00724 -3.11123 D31 -3.10352 0.00001 -0.00745 0.00025 -0.00720 -3.11072 D32 0.03688 0.00001 -0.00763 0.00064 -0.00699 0.02988 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.069772 0.001800 NO RMS Displacement 0.019551 0.001200 NO Predicted change in Energy=-1.970413D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.014532 0.894673 -0.095488 2 6 0 -2.544953 0.813235 -0.027699 3 6 0 -1.796668 2.098037 0.012896 4 6 0 -2.591418 3.334187 0.120015 5 6 0 -3.937879 3.324162 0.093982 6 6 0 -4.670061 2.069589 -0.035606 7 1 0 -4.547695 -0.051231 -0.190710 8 1 0 -2.030054 4.263610 0.215282 9 1 0 -4.523405 4.239044 0.167145 10 1 0 -5.756288 2.127380 -0.080012 11 6 0 -1.936040 -0.383864 0.005164 12 6 0 -0.456346 2.161001 -0.054236 13 1 0 -0.865212 -0.509688 0.066211 14 1 0 -2.468861 -1.322268 -0.024245 15 1 0 0.180235 1.293423 -0.145189 16 1 0 0.096866 3.087544 -0.025287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473394 0.000000 3 C 2.525619 1.487378 0.000000 4 C 2.832476 2.525703 1.473489 0.000000 5 C 2.438071 2.873988 2.468754 1.346750 0.000000 6 C 1.346748 2.468719 2.873943 2.438069 1.458368 7 H 1.089984 2.187431 3.496993 3.922323 3.441831 8 H 3.922303 3.497034 2.187496 1.089970 2.130041 9 H 3.393043 3.960859 3.470274 2.133908 1.088670 10 H 2.133898 3.470215 3.960819 3.393051 2.183844 11 C 2.442318 1.343466 2.485822 3.777116 4.214820 12 C 3.777033 2.485851 1.343479 2.442389 3.673689 13 H 3.452042 2.140204 2.769599 4.214031 4.913295 14 H 2.703517 2.136861 3.485930 4.660301 4.874557 15 H 4.213970 2.769663 2.140220 3.452117 4.597823 16 H 4.660172 3.485928 2.136833 2.703483 4.043438 6 7 8 9 10 6 C 0.000000 7 H 2.130001 0.000000 8 H 3.441847 5.012105 0.000000 9 H 2.183839 4.305241 2.493937 0.000000 10 H 1.088670 2.493852 4.305287 2.457684 0.000000 11 C 3.673685 2.640030 4.653171 5.300186 4.572516 12 C 4.214748 4.653143 2.640107 4.572554 5.300112 13 H 4.597816 3.719795 4.915634 5.995250 5.558609 14 H 4.043526 2.442294 5.608205 5.931776 4.765539 15 H 4.913229 4.915637 3.719856 5.558639 5.995168 16 H 4.874417 5.608139 2.442293 4.765490 5.931638 11 12 13 14 15 11 C 0.000000 12 C 2.944377 0.000000 13 H 1.079922 2.704489 0.000000 14 H 1.079522 4.022969 1.800044 0.000000 15 H 2.704536 1.079907 2.094960 3.724805 0.000000 16 H 4.022972 1.079520 3.724788 5.101902 1.800055 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 -0.689297 1.414979 0.059987 2 6 0 0.620669 0.743657 -0.004867 3 6 0 0.620597 -0.743691 0.004574 4 6 0 -0.689509 -1.414936 -0.060406 5 6 0 -1.847702 -0.727978 -0.040136 6 6 0 -1.847584 0.728158 0.040526 7 1 0 -0.672933 2.503274 0.118397 8 1 0 -0.673214 -2.503189 -0.119353 9 1 0 -2.814917 -1.225909 -0.082106 10 1 0 -2.814712 1.226244 0.082679 11 6 0 1.748438 1.469969 -0.079086 12 6 0 1.748255 -1.470145 0.079319 13 1 0 2.736222 1.037822 -0.140420 14 1 0 1.760341 2.549401 -0.086167 15 1 0 2.736069 -1.038150 0.141001 16 1 0 1.759946 -2.549578 0.086508 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2144862 2.3561108 1.3623250 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 186.6741281105 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: "\\icnas3.cc.ic.ac.uk\ja1915\Xyleleneoptminimumexcercise3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000001 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872924452589E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-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 -0.000072515 -0.000031303 0.000008668 2 6 0.000032394 -0.000047200 0.000002212 3 6 0.000049507 0.000046922 -0.000008674 4 6 0.000015654 0.000019454 -0.000030869 5 6 -0.000009040 -0.000005255 0.000020817 6 6 -0.000004753 0.000018374 0.000005690 7 1 0.000003043 0.000004061 -0.000001959 8 1 -0.000002754 -0.000003761 -0.000000672 9 1 0.000001782 -0.000003679 0.000001339 10 1 0.000004137 0.000002121 -0.000008074 11 6 0.000030515 0.000011001 -0.000009187 12 6 -0.000024986 -0.000023122 0.000019457 13 1 -0.000006579 0.000010899 0.000001312 14 1 -0.000003095 0.000006775 -0.000001680 15 1 -0.000010631 -0.000003890 0.000000598 16 1 -0.000002679 -0.000001399 0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072515 RMS 0.000020426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061124 RMS 0.000015643 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 14 15 16 17 18 DE= -2.34D-06 DEPred=-1.97D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 8.17D-02 DXNew= 4.0783D+00 2.4507D-01 Trust test= 1.19D+00 RLast= 8.17D-02 DXMaxT set to 2.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00020 0.01051 0.01150 0.01321 0.01801 Eigenvalues --- 0.02008 0.02148 0.02307 0.02670 0.02871 Eigenvalues --- 0.03041 0.03800 0.04212 0.07275 0.07730 Eigenvalues --- 0.10168 0.10374 0.10823 0.10879 0.11019 Eigenvalues --- 0.11057 0.13805 0.15142 0.15489 0.15794 Eigenvalues --- 0.17766 0.25695 0.25799 0.26124 0.26198 Eigenvalues --- 0.26640 0.27104 0.27505 0.27542 0.35276 Eigenvalues --- 0.38121 0.50081 0.52158 0.52994 0.66356 Eigenvalues --- 0.67607 0.77103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.34194954D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33304 0.00257 -0.38862 0.07007 -0.01706 Iteration 1 RMS(Cart)= 0.01685686 RMS(Int)= 0.00008468 Iteration 2 RMS(Cart)= 0.00011266 RMS(Int)= 0.00005629 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78431 0.00006 0.00000 0.00004 0.00001 2.78433 R2 2.54499 0.00002 0.00000 0.00002 0.00005 2.54503 R3 2.05977 0.00000 0.00006 -0.00003 0.00003 2.05981 R4 2.81074 0.00002 -0.00012 0.00018 0.00000 2.81074 R5 2.53878 -0.00002 0.00010 0.00004 0.00014 2.53892 R6 2.78449 0.00000 0.00007 -0.00012 -0.00007 2.78442 R7 2.53881 -0.00004 0.00013 -0.00003 0.00011 2.53891 R8 2.54499 0.00002 0.00001 0.00000 0.00004 2.54503 R9 2.05974 0.00000 0.00005 0.00000 0.00005 2.05979 R10 2.75592 0.00001 -0.00027 0.00005 -0.00016 2.75576 R11 2.05729 0.00000 0.00002 0.00000 0.00002 2.05731 R12 2.05729 0.00000 0.00002 -0.00001 0.00002 2.05730 R13 2.04076 -0.00001 0.00005 -0.00003 0.00001 2.04077 R14 2.04000 0.00000 -0.00002 -0.00001 -0.00003 2.03997 R15 2.04073 0.00000 0.00003 0.00001 0.00004 2.04077 R16 2.04000 0.00000 -0.00001 -0.00002 -0.00003 2.03997 A1 2.13136 -0.00003 0.00053 -0.00010 0.00029 2.13165 A2 2.03078 0.00001 -0.00016 0.00002 -0.00007 2.03071 A3 2.12102 0.00001 -0.00036 0.00008 -0.00021 2.12081 A4 2.04350 0.00001 0.00072 0.00003 0.00052 2.04402 A5 2.09722 0.00004 -0.00068 0.00013 -0.00044 2.09678 A6 2.14243 -0.00005 -0.00002 -0.00016 -0.00007 2.14236 A7 2.04351 0.00001 0.00068 0.00005 0.00050 2.04401 A8 2.14245 -0.00005 -0.00007 -0.00007 -0.00003 2.14243 A9 2.09719 0.00004 -0.00059 0.00002 -0.00046 2.09673 A10 2.13129 -0.00001 0.00050 -0.00003 0.00033 2.13162 A11 2.03077 0.00001 -0.00016 0.00003 -0.00007 2.03070 A12 2.12111 0.00000 -0.00033 0.00001 -0.00025 2.12086 A13 2.10606 0.00002 0.00008 0.00004 0.00007 2.10613 A14 2.12959 -0.00001 -0.00011 -0.00001 -0.00009 2.12950 A15 2.04753 -0.00001 0.00003 -0.00004 0.00002 2.04755 A16 2.10607 0.00001 0.00006 0.00006 0.00007 2.10613 A17 2.12958 0.00000 -0.00010 -0.00001 -0.00008 2.12950 A18 2.04754 -0.00001 0.00004 -0.00005 0.00002 2.04756 A19 2.15871 -0.00001 -0.00003 -0.00001 -0.00004 2.15867 A20 2.15340 0.00000 0.00000 -0.00002 -0.00002 2.15338 A21 1.97107 0.00001 0.00003 0.00003 0.00006 1.97114 A22 2.15874 -0.00001 0.00004 -0.00008 -0.00005 2.15869 A23 2.15333 0.00001 -0.00006 0.00009 0.00003 2.15336 A24 1.97111 0.00001 0.00003 -0.00001 0.00002 1.97113 D1 -0.07442 0.00000 0.01620 0.00007 0.01627 -0.05815 D2 3.05848 0.00000 0.01820 0.00000 0.01821 3.07669 D3 3.07388 0.00000 0.01456 0.00017 0.01473 3.08861 D4 -0.07641 0.00000 0.01656 0.00011 0.01667 -0.05974 D5 0.00532 0.00000 -0.00155 0.00025 -0.00130 0.00402 D6 -3.13524 0.00000 -0.00159 0.00005 -0.00154 -3.13678 D7 3.13986 0.00000 0.00018 0.00014 0.00033 3.14018 D8 -0.00070 0.00000 0.00014 -0.00005 0.00008 -0.00061 D9 0.10551 -0.00001 -0.02251 -0.00052 -0.02302 0.08249 D10 -3.02677 -0.00001 -0.02436 -0.00094 -0.02530 -3.05207 D11 -3.02715 -0.00001 -0.02456 -0.00045 -0.02502 -3.05216 D12 0.12376 -0.00001 -0.02641 -0.00088 -0.02729 0.09647 D13 -3.12894 0.00000 -0.00310 0.00051 -0.00258 -3.13153 D14 0.00976 0.00000 -0.00239 0.00038 -0.00200 0.00775 D15 0.00345 0.00000 -0.00097 0.00045 -0.00053 0.00292 D16 -3.14104 0.00000 -0.00026 0.00032 0.00005 -3.14099 D17 -0.07522 0.00001 0.01576 0.00072 0.01648 -0.05874 D18 3.07332 0.00000 0.01422 0.00063 0.01485 3.08817 D19 3.05732 0.00001 0.01756 0.00113 0.01870 3.07601 D20 -0.07732 0.00001 0.01602 0.00104 0.01706 -0.06026 D21 0.00332 0.00000 -0.00097 0.00032 -0.00065 0.00268 D22 -3.14116 0.00000 -0.00042 0.00046 0.00003 -3.14113 D23 -3.12868 0.00000 -0.00288 -0.00012 -0.00299 -3.13168 D24 0.01002 0.00000 -0.00234 0.00002 -0.00232 0.00770 D25 0.00615 -0.00001 -0.00109 -0.00043 -0.00151 0.00463 D26 -3.13495 0.00000 -0.00149 -0.00012 -0.00161 -3.13656 D27 3.14043 0.00000 0.00054 -0.00033 0.00021 3.14064 D28 -0.00067 0.00000 0.00013 -0.00002 0.00011 -0.00055 D29 0.03135 0.00000 -0.00656 -0.00007 -0.00663 0.02471 D30 -3.11123 0.00001 -0.00652 0.00011 -0.00640 -3.11764 D31 -3.11072 0.00000 -0.00618 -0.00037 -0.00654 -3.11726 D32 0.02988 0.00000 -0.00613 -0.00018 -0.00631 0.02357 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.058967 0.001800 NO RMS Displacement 0.016856 0.001200 NO Predicted change in Energy=-9.343581D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.015361 0.894068 -0.082768 2 6 0 -2.545152 0.813389 -0.029019 3 6 0 -1.796867 2.098114 0.013971 4 6 0 -2.591615 3.335349 0.107137 5 6 0 -3.938173 3.325093 0.085501 6 6 0 -4.670832 2.069247 -0.026968 7 1 0 -4.549157 -0.052670 -0.165559 8 1 0 -2.030160 4.265946 0.189873 9 1 0 -4.523372 4.240858 0.149839 10 1 0 -5.757441 2.126216 -0.062420 11 6 0 -1.935435 -0.383723 -0.012598 12 6 0 -0.455714 2.160164 -0.036494 13 1 0 -0.863926 -0.509500 0.035289 14 1 0 -2.468206 -1.322075 -0.043951 15 1 0 0.181549 1.291756 -0.113985 16 1 0 0.097549 3.086599 -0.005622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473402 0.000000 3 C 2.526025 1.487379 0.000000 4 C 2.832485 2.526059 1.473450 0.000000 5 C 2.438064 2.874418 2.468965 1.346771 0.000000 6 C 1.346774 2.468946 2.874402 2.438061 1.458283 7 H 1.090002 2.187404 3.497600 3.922372 3.441746 8 H 3.922362 3.497611 2.187433 1.089995 2.129932 9 H 3.393109 3.961425 3.470395 2.133883 1.088679 10 H 2.133880 3.470364 3.961410 3.393111 2.183786 11 C 2.442082 1.343541 2.485844 3.778412 4.216147 12 C 3.778389 2.485882 1.343535 2.442081 3.674161 13 H 3.451881 2.140255 2.769564 4.215795 4.915040 14 H 2.703051 2.136902 3.485935 4.661507 4.875831 15 H 4.215826 2.769649 2.140261 3.451899 4.598518 16 H 4.661457 3.485958 2.136890 2.702997 4.043790 6 7 8 9 10 6 C 0.000000 7 H 2.129916 0.000000 8 H 3.441752 5.012197 0.000000 9 H 2.183782 4.305174 2.493659 0.000000 10 H 1.088679 2.493618 4.305197 2.457579 0.000000 11 C 3.674188 2.639041 4.655039 5.301939 4.572746 12 C 4.216109 4.655058 2.639022 4.572728 5.301898 13 H 4.598515 3.718866 4.918219 5.997547 5.559050 14 H 4.043873 2.440602 5.610039 5.933590 4.765513 15 H 4.915045 4.918305 3.718843 5.559055 5.997548 16 H 4.875748 5.610033 2.440538 4.765437 5.933504 11 12 13 14 15 11 C 0.000000 12 C 2.943044 0.000000 13 H 1.079928 2.701647 0.000000 14 H 1.079505 4.021960 1.800075 0.000000 15 H 2.701690 1.079927 2.088019 3.722662 0.000000 16 H 4.021966 1.079507 3.722638 5.101075 1.800072 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 -0.689827 1.415474 0.046824 2 6 0 0.620536 0.743687 -0.003790 3 6 0 0.620526 -0.743673 0.003684 4 6 0 -0.689889 -1.415453 -0.047104 5 6 0 -1.848142 -0.728434 -0.031422 6 6 0 -1.848109 0.728484 0.031664 7 1 0 -0.673818 2.504402 0.092464 8 1 0 -0.673877 -2.504356 -0.093170 9 1 0 -2.815367 -1.227044 -0.064385 10 1 0 -2.815305 1.227142 0.064703 11 6 0 1.749224 1.470186 -0.061798 12 6 0 1.749141 -1.470255 0.061940 13 1 0 2.737787 1.038122 -0.109863 14 1 0 1.761132 2.549612 -0.067247 15 1 0 2.737744 -1.038288 0.110006 16 1 0 1.760944 -2.549683 0.067515 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2158558 2.3559874 1.3614586 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 186.6713221913 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: "\\icnas3.cc.ic.ac.uk\ja1915\Xyleleneoptminimumexcercise3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000000 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872913730481E-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 -0.000054599 0.000009278 -0.000002923 2 6 0.000025194 -0.000069265 -0.000003053 3 6 0.000053047 0.000043456 0.000009880 4 6 -0.000021298 0.000016236 -0.000018667 5 6 0.000018437 0.000004530 0.000011754 6 6 0.000005557 -0.000019256 0.000005338 7 1 0.000004366 0.000003766 -0.000000962 8 1 -0.000001851 -0.000004448 -0.000002066 9 1 0.000001338 -0.000003854 -0.000001316 10 1 0.000003999 0.000001722 -0.000002521 11 6 0.000002075 0.000036025 -0.000001033 12 6 -0.000027048 -0.000022321 0.000011399 13 1 -0.000002470 0.000003935 -0.000003958 14 1 -0.000001016 0.000000341 0.000001444 15 1 -0.000005605 -0.000000371 -0.000002315 16 1 -0.000000124 0.000000225 -0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069265 RMS 0.000019450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036592 RMS 0.000011097 Search for a local minimum. Step number 19 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 14 15 16 17 18 19 DE= -1.07D-06 DEPred=-9.34D-07 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.05D-02 DXNew= 4.0783D+00 2.1147D-01 Trust test= 1.15D+00 RLast= 7.05D-02 DXMaxT set to 2.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00013 0.01036 0.01143 0.01327 0.01801 Eigenvalues --- 0.02006 0.02149 0.02301 0.02660 0.02865 Eigenvalues --- 0.03041 0.03801 0.04224 0.07299 0.07746 Eigenvalues --- 0.10155 0.10376 0.10821 0.10879 0.11019 Eigenvalues --- 0.11058 0.13842 0.15148 0.15479 0.15803 Eigenvalues --- 0.17854 0.25688 0.25796 0.26123 0.26197 Eigenvalues --- 0.26683 0.27106 0.27512 0.27543 0.35146 Eigenvalues --- 0.38073 0.49738 0.52220 0.53010 0.66297 Eigenvalues --- 0.67631 0.73315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.88247063D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24494 -0.00236 -0.10090 -0.18407 0.04240 Iteration 1 RMS(Cart)= 0.01254698 RMS(Int)= 0.00005394 Iteration 2 RMS(Cart)= 0.00006222 RMS(Int)= 0.00004099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78433 0.00003 0.00003 0.00003 0.00004 2.78437 R2 2.54503 -0.00001 0.00001 -0.00005 -0.00002 2.54502 R3 2.05981 -0.00001 0.00003 -0.00001 0.00002 2.05982 R4 2.81074 0.00002 -0.00005 0.00018 0.00009 2.81083 R5 2.53892 -0.00004 0.00006 -0.00007 -0.00001 2.53892 R6 2.78442 0.00001 0.00002 -0.00003 -0.00003 2.78438 R7 2.53891 -0.00003 0.00007 -0.00005 0.00002 2.53893 R8 2.54503 -0.00001 0.00001 -0.00004 -0.00001 2.54502 R9 2.05979 0.00000 0.00003 -0.00001 0.00003 2.05982 R10 2.75576 0.00001 -0.00016 0.00005 -0.00007 2.75568 R11 2.05731 0.00000 0.00001 -0.00001 0.00000 2.05731 R12 2.05730 0.00000 0.00001 -0.00001 0.00001 2.05731 R13 2.04077 0.00000 0.00003 0.00000 0.00004 2.04080 R14 2.03997 0.00000 -0.00001 0.00001 0.00001 2.03998 R15 2.04077 0.00000 0.00003 0.00000 0.00003 2.04080 R16 2.03997 0.00000 -0.00001 0.00001 0.00000 2.03997 A1 2.13165 -0.00001 0.00032 -0.00001 0.00021 2.13186 A2 2.03071 0.00000 -0.00010 -0.00004 -0.00009 2.03062 A3 2.12081 0.00001 -0.00021 0.00005 -0.00011 2.12070 A4 2.04402 0.00000 0.00045 -0.00002 0.00026 2.04428 A5 2.09678 0.00002 -0.00044 0.00008 -0.00027 2.09651 A6 2.14236 -0.00002 0.00000 -0.00006 0.00002 2.14238 A7 2.04401 0.00000 0.00044 0.00000 0.00028 2.04429 A8 2.14243 -0.00003 0.00000 -0.00014 -0.00007 2.14236 A9 2.09673 0.00003 -0.00042 0.00014 -0.00020 2.09652 A10 2.13162 -0.00001 0.00033 0.00000 0.00023 2.13185 A11 2.03070 0.00000 -0.00010 -0.00003 -0.00008 2.03061 A12 2.12086 0.00000 -0.00021 0.00002 -0.00014 2.12071 A13 2.10613 0.00001 0.00005 0.00002 0.00003 2.10617 A14 2.12950 0.00000 -0.00007 0.00002 -0.00003 2.12947 A15 2.04755 -0.00001 0.00002 -0.00004 0.00000 2.04754 A16 2.10613 0.00001 0.00004 0.00003 0.00003 2.10617 A17 2.12950 0.00000 -0.00006 0.00002 -0.00002 2.12947 A18 2.04756 -0.00001 0.00002 -0.00005 -0.00001 2.04755 A19 2.15867 0.00000 -0.00001 0.00003 0.00002 2.15869 A20 2.15338 0.00000 0.00001 0.00003 0.00005 2.15342 A21 1.97114 0.00000 0.00000 -0.00007 -0.00007 1.97107 A22 2.15869 -0.00001 0.00001 0.00000 0.00001 2.15870 A23 2.15336 0.00000 0.00000 0.00004 0.00004 2.15340 A24 1.97113 0.00000 -0.00001 -0.00004 -0.00005 1.97109 D1 -0.05815 0.00000 0.01212 -0.00003 0.01209 -0.04606 D2 3.07669 0.00000 0.01361 -0.00011 0.01350 3.09020 D3 3.08861 0.00000 0.01088 0.00009 0.01096 3.09957 D4 -0.05974 0.00000 0.01237 0.00000 0.01238 -0.04736 D5 0.00402 0.00000 -0.00112 0.00030 -0.00082 0.00320 D6 -3.13678 0.00000 -0.00123 0.00018 -0.00105 -3.13783 D7 3.14018 0.00000 0.00018 0.00018 0.00036 3.14055 D8 -0.00061 0.00000 0.00007 0.00006 0.00013 -0.00048 D9 0.08249 0.00000 -0.01694 -0.00031 -0.01725 0.06524 D10 -3.05207 0.00000 -0.01851 -0.00016 -0.01868 -3.07075 D11 -3.05216 -0.00001 -0.01848 -0.00023 -0.01870 -3.07086 D12 0.09647 0.00000 -0.02005 -0.00008 -0.02013 0.07634 D13 -3.13153 0.00000 -0.00223 -0.00005 -0.00228 -3.13380 D14 0.00775 0.00000 -0.00175 -0.00003 -0.00178 0.00598 D15 0.00292 0.00000 -0.00065 -0.00014 -0.00078 0.00214 D16 -3.14099 0.00000 -0.00017 -0.00011 -0.00028 -3.14127 D17 -0.05874 0.00001 0.01199 0.00041 0.01240 -0.04634 D18 3.08817 0.00000 0.01078 0.00044 0.01122 3.09939 D19 3.07601 0.00001 0.01352 0.00026 0.01379 3.08980 D20 -0.06026 0.00000 0.01231 0.00030 0.01261 -0.04765 D21 0.00268 0.00000 -0.00058 0.00007 -0.00050 0.00217 D22 -3.14113 0.00000 -0.00012 0.00001 -0.00011 -3.14124 D23 -3.13168 0.00000 -0.00220 0.00023 -0.00197 -3.13365 D24 0.00770 0.00000 -0.00175 0.00016 -0.00158 0.00612 D25 0.00463 0.00000 -0.00099 -0.00015 -0.00115 0.00349 D26 -3.13656 0.00000 -0.00119 0.00003 -0.00116 -3.13772 D27 3.14064 0.00000 0.00028 -0.00019 0.00010 3.14073 D28 -0.00055 0.00000 0.00009 -0.00001 0.00008 -0.00047 D29 0.02471 0.00000 -0.00485 -0.00021 -0.00506 0.01965 D30 -3.11764 0.00000 -0.00475 -0.00010 -0.00484 -3.12248 D31 -3.11726 0.00000 -0.00466 -0.00038 -0.00505 -3.12231 D32 0.02357 0.00000 -0.00456 -0.00027 -0.00483 0.01874 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.043975 0.001800 NO RMS Displacement 0.012547 0.001200 NO Predicted change in Energy=-3.953836D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.015836 0.893661 -0.073335 2 6 0 -2.545236 0.813474 -0.029963 3 6 0 -1.796954 2.098192 0.014929 4 6 0 -2.591748 3.336122 0.097597 5 6 0 -3.938348 3.325698 0.079183 6 6 0 -4.671285 2.068979 -0.020512 7 1 0 -4.549978 -0.053649 -0.146960 8 1 0 -2.030236 4.267490 0.170920 9 1 0 -4.523374 4.242022 0.136829 10 1 0 -5.758123 2.125417 -0.049263 11 6 0 -1.935107 -0.383530 -0.025798 12 6 0 -0.455355 2.159577 -0.023224 13 1 0 -0.863175 -0.509294 0.012019 14 1 0 -2.467845 -1.321862 -0.058395 15 1 0 0.182305 1.290616 -0.090841 16 1 0 0.097983 3.085922 0.009037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473423 0.000000 3 C 2.526286 1.487428 0.000000 4 C 2.832465 2.526299 1.473432 0.000000 5 C 2.438046 2.874707 2.469103 1.346766 0.000000 6 C 1.346766 2.469103 2.874698 2.438047 1.458245 7 H 1.090012 2.187369 3.497967 3.922374 3.441688 8 H 3.922371 3.497972 2.187375 1.090009 2.129855 9 H 3.393123 3.961791 3.470480 2.133863 1.088682 10 H 2.133862 3.470477 3.961783 3.393126 2.183748 11 C 2.441906 1.343537 2.485898 3.779181 4.216914 12 C 3.779163 2.485888 1.343544 2.441932 3.674447 13 H 3.451788 2.140282 2.769645 4.216932 4.916133 14 H 2.702784 2.136928 3.486006 4.662242 4.876589 15 H 4.216902 2.769630 2.140288 3.451808 4.598940 16 H 4.662220 3.485992 2.136921 2.702794 4.044055 6 7 8 9 10 6 C 0.000000 7 H 2.129849 0.000000 8 H 3.441692 5.012225 0.000000 9 H 2.183747 4.305117 2.493501 0.000000 10 H 1.088682 2.493489 4.305125 2.457489 0.000000 11 C 3.674438 2.638380 4.656150 5.302952 4.572834 12 C 4.216904 4.656138 2.638416 4.572851 5.302942 13 H 4.598941 3.718253 4.919853 5.998970 5.559314 14 H 4.044056 2.439567 5.611145 5.934654 4.765475 15 H 4.916110 4.919828 3.718284 5.559320 5.998942 16 H 4.876573 5.611130 2.439595 4.765484 5.934639 11 12 13 14 15 11 C 0.000000 12 C 2.942289 0.000000 13 H 1.079947 2.700080 0.000000 14 H 1.079509 4.021414 1.800053 0.000000 15 H 2.700079 1.079943 2.084054 3.721476 0.000000 16 H 4.021413 1.079508 3.721479 5.100645 1.800058 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 -0.690112 1.415750 0.037073 2 6 0 0.620505 0.743698 -0.003002 3 6 0 0.620482 -0.743718 0.002905 4 6 0 -0.690158 -1.415741 -0.037216 5 6 0 -1.848418 -0.728674 -0.024914 6 6 0 -1.848393 0.728715 0.025046 7 1 0 -0.674263 2.505044 0.073286 8 1 0 -0.674332 -2.505028 -0.073604 9 1 0 -2.815670 -1.227643 -0.051055 10 1 0 -2.815626 1.227716 0.051258 11 6 0 1.749670 1.470314 -0.048921 12 6 0 1.749640 -1.470346 0.048996 13 1 0 2.738747 1.038370 -0.086823 14 1 0 1.761604 2.549748 -0.053368 15 1 0 2.738712 -1.038416 0.087079 16 1 0 1.761543 -2.549779 0.053422 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2166283 2.3559170 1.3609479 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 186.6695506724 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: "\\icnas3.cc.ic.ac.uk\ja1915\Xyleleneoptminimumexcercise3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872909250838E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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 -0.000028388 0.000007503 -0.000002447 2 6 -0.000003452 -0.000013441 0.000000194 3 6 0.000016589 0.000011156 -0.000003293 4 6 -0.000016032 0.000013377 -0.000003319 5 6 0.000016072 0.000002615 0.000004343 6 6 0.000005485 -0.000014789 0.000003973 7 1 0.000001953 0.000002251 0.000000807 8 1 -0.000000996 -0.000002487 -0.000001372 9 1 0.000001094 -0.000001940 -0.000001895 10 1 0.000002338 0.000000301 -0.000000216 11 6 0.000020320 -0.000000917 -0.000000674 12 6 -0.000000348 -0.000012289 0.000002773 13 1 -0.000004659 0.000005312 0.000001058 14 1 -0.000001740 0.000003150 -0.000002073 15 1 -0.000006211 0.000000384 0.000001315 16 1 -0.000002024 -0.000000185 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028388 RMS 0.000008147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022529 RMS 0.000006215 Search for a local minimum. Step number 20 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 14 15 16 17 18 19 20 DE= -4.48D-07 DEPred=-3.95D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 5.24D-02 DXMaxT set to 2.42D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00008 0.01013 0.01143 0.01362 0.01802 Eigenvalues --- 0.02000 0.02153 0.02301 0.02636 0.02861 Eigenvalues --- 0.03042 0.03801 0.04238 0.07296 0.07745 Eigenvalues --- 0.10176 0.10378 0.10819 0.10879 0.11013 Eigenvalues --- 0.11060 0.13910 0.15152 0.15488 0.15799 Eigenvalues --- 0.17708 0.25675 0.25791 0.26121 0.26194 Eigenvalues --- 0.26714 0.27107 0.27509 0.27543 0.34766 Eigenvalues --- 0.37709 0.49314 0.52204 0.53013 0.66078 Eigenvalues --- 0.67582 0.71500 Eigenvalue 1 is 8.36D-05 Eigenvector: D12 D10 D11 D9 D19 1 0.38522 0.35717 0.35524 0.32719 -0.26153 D2 D20 D4 D17 D1 1 -0.25839 -0.24088 -0.23871 -0.23236 -0.23110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.18739769D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.31563 0.09312 -0.42516 0.04213 -0.02571 Iteration 1 RMS(Cart)= 0.01145745 RMS(Int)= 0.00004111 Iteration 2 RMS(Cart)= 0.00005195 RMS(Int)= 0.00002895 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78437 0.00001 0.00001 0.00000 0.00000 2.78436 R2 2.54502 -0.00001 0.00002 -0.00006 -0.00002 2.54500 R3 2.05982 0.00000 0.00002 0.00000 0.00002 2.05984 R4 2.81083 0.00000 0.00002 0.00002 0.00001 2.81084 R5 2.53892 0.00000 0.00006 0.00000 0.00006 2.53898 R6 2.78438 0.00001 -0.00004 0.00003 -0.00002 2.78436 R7 2.53893 -0.00001 0.00006 -0.00001 0.00005 2.53898 R8 2.54502 -0.00001 0.00002 -0.00006 -0.00002 2.54500 R9 2.05982 0.00000 0.00003 -0.00001 0.00002 2.05984 R10 2.75568 0.00001 -0.00010 0.00004 -0.00004 2.75565 R11 2.05731 0.00000 0.00001 0.00000 0.00001 2.05732 R12 2.05731 0.00000 0.00001 0.00000 0.00001 2.05732 R13 2.04080 -0.00001 0.00002 -0.00001 0.00000 2.04081 R14 2.03998 0.00000 -0.00001 0.00000 -0.00001 2.03996 R15 2.04080 0.00000 0.00002 -0.00001 0.00001 2.04081 R16 2.03997 0.00000 -0.00001 0.00000 -0.00001 2.03996 A1 2.13186 -0.00001 0.00021 0.00000 0.00013 2.13200 A2 2.03062 0.00000 -0.00006 -0.00002 -0.00004 2.03057 A3 2.12070 0.00000 -0.00014 0.00002 -0.00008 2.12061 A4 2.04428 0.00000 0.00033 0.00000 0.00021 2.04449 A5 2.09651 0.00002 -0.00029 0.00006 -0.00017 2.09633 A6 2.14238 -0.00002 -0.00003 -0.00006 -0.00003 2.14235 A7 2.04429 0.00000 0.00032 0.00000 0.00020 2.04449 A8 2.14236 -0.00002 -0.00005 0.00000 0.00001 2.14237 A9 2.09652 0.00002 -0.00026 0.00000 -0.00020 2.09632 A10 2.13185 -0.00001 0.00023 -0.00001 0.00015 2.13200 A11 2.03061 0.00000 -0.00006 -0.00002 -0.00004 2.03057 A12 2.12071 0.00000 -0.00016 0.00003 -0.00010 2.12061 A13 2.10617 0.00001 0.00004 0.00001 0.00003 2.10619 A14 2.12947 0.00000 -0.00005 0.00002 -0.00002 2.12945 A15 2.04754 0.00000 0.00001 -0.00003 0.00000 2.04754 A16 2.10617 0.00001 0.00004 0.00001 0.00003 2.10619 A17 2.12947 0.00000 -0.00005 0.00001 -0.00002 2.12945 A18 2.04755 0.00000 0.00001 -0.00003 0.00000 2.04754 A19 2.15869 0.00000 -0.00001 -0.00001 -0.00003 2.15867 A20 2.15342 0.00000 0.00000 -0.00001 -0.00001 2.15341 A21 1.97107 0.00001 0.00002 0.00002 0.00004 1.97111 A22 2.15870 -0.00001 -0.00002 -0.00002 -0.00003 2.15867 A23 2.15340 0.00000 0.00001 0.00000 0.00001 2.15341 A24 1.97109 0.00000 0.00000 0.00002 0.00002 1.97111 D1 -0.04606 0.00000 0.01099 0.00000 0.01099 -0.03506 D2 3.09020 0.00000 0.01229 -0.00002 0.01227 3.10247 D3 3.09957 0.00000 0.00996 0.00010 0.01006 3.10963 D4 -0.04736 0.00000 0.01126 0.00008 0.01134 -0.03602 D5 0.00320 0.00000 -0.00083 0.00013 -0.00070 0.00250 D6 -3.13783 0.00000 -0.00100 0.00012 -0.00088 -3.13871 D7 3.14055 0.00000 0.00025 0.00003 0.00028 3.14083 D8 -0.00048 0.00000 0.00008 0.00002 0.00011 -0.00038 D9 0.06524 0.00000 -0.01558 -0.00009 -0.01567 0.04957 D10 -3.07075 0.00000 -0.01699 -0.00011 -0.01711 -3.08785 D11 -3.07086 0.00000 -0.01691 -0.00007 -0.01698 -3.08784 D12 0.07634 0.00000 -0.01833 -0.00009 -0.01842 0.05792 D13 -3.13380 0.00000 -0.00186 0.00009 -0.00177 -3.13557 D14 0.00598 0.00000 -0.00143 0.00011 -0.00132 0.00465 D15 0.00214 0.00000 -0.00048 0.00006 -0.00042 0.00172 D16 -3.14127 0.00000 -0.00005 0.00008 0.00003 -3.14124 D17 -0.04634 0.00000 0.01115 0.00005 0.01120 -0.03514 D18 3.09939 0.00000 0.01006 0.00011 0.01018 3.10957 D19 3.08980 0.00000 0.01253 0.00007 0.01260 3.10240 D20 -0.04765 0.00000 0.01144 0.00013 0.01158 -0.03608 D21 0.00217 0.00000 -0.00048 -0.00002 -0.00050 0.00167 D22 -3.14124 0.00000 -0.00007 0.00004 -0.00003 -3.14127 D23 -3.13365 0.00000 -0.00194 -0.00005 -0.00198 -3.13563 D24 0.00612 0.00000 -0.00153 0.00002 -0.00151 0.00462 D25 0.00349 0.00000 -0.00100 0.00009 -0.00091 0.00258 D26 -3.13772 0.00000 -0.00107 0.00011 -0.00096 -3.13868 D27 3.14073 0.00000 0.00014 0.00002 0.00016 3.14089 D28 -0.00047 0.00000 0.00008 0.00004 0.00011 -0.00036 D29 0.01965 0.00000 -0.00454 -0.00018 -0.00472 0.01494 D30 -3.12248 0.00000 -0.00438 -0.00017 -0.00455 -3.12703 D31 -3.12231 0.00000 -0.00447 -0.00020 -0.00467 -3.12698 D32 0.01874 0.00000 -0.00431 -0.00019 -0.00450 0.01424 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.040039 0.001800 NO RMS Displacement 0.011457 0.001200 NO Predicted change in Energy=-2.070660D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.016195 0.893293 -0.064741 2 6 0 -2.545323 0.813545 -0.030869 3 6 0 -1.797035 2.098205 0.015711 4 6 0 -2.591818 3.336725 0.088884 5 6 0 -3.938442 3.326172 0.073383 6 6 0 -4.671608 2.068736 -0.014598 7 1 0 -4.550613 -0.054493 -0.129909 8 1 0 -2.030240 4.268703 0.153643 9 1 0 -4.523328 4.242956 0.124886 10 1 0 -5.758619 2.124746 -0.037127 11 6 0 -1.934844 -0.383304 -0.037858 12 6 0 -0.455114 2.159067 -0.011156 13 1 0 -0.862613 -0.508911 -0.008975 14 1 0 -2.467561 -1.321591 -0.071813 15 1 0 0.182812 1.289630 -0.069653 16 1 0 0.098229 3.085354 0.022417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473422 0.000000 3 C 2.526452 1.487433 0.000000 4 C 2.832457 2.526448 1.473420 0.000000 5 C 2.438038 2.874882 2.469181 1.346755 0.000000 6 C 1.346755 2.469182 2.874885 2.438039 1.458225 7 H 1.090022 2.187347 3.498215 3.922385 3.441654 8 H 3.922385 3.498210 2.187344 1.090022 2.129798 9 H 3.393139 3.962023 3.470526 2.133842 1.088686 10 H 2.133842 3.470528 3.962026 3.393140 2.183731 11 C 2.441812 1.343570 2.485910 3.779721 4.217463 12 C 3.779730 2.485919 1.343569 2.441801 3.674624 13 H 3.451719 2.140299 2.769621 4.217657 4.916845 14 H 2.702596 2.136944 3.486010 4.662742 4.877118 15 H 4.217673 2.769635 2.140297 3.451709 4.599206 16 H 4.662748 3.486018 2.136945 2.702584 4.044169 6 7 8 9 10 6 C 0.000000 7 H 2.129798 0.000000 8 H 3.441655 5.012256 0.000000 9 H 2.183730 4.305083 2.493386 0.000000 10 H 1.088686 2.493386 4.305085 2.457439 0.000000 11 C 3.674632 2.637961 4.656925 5.303680 4.572918 12 C 4.217464 4.656938 2.637944 4.572906 5.303680 13 H 4.599211 3.717857 4.920914 5.999916 5.559480 14 H 4.044183 2.438856 5.611905 5.935407 4.765449 15 H 4.916852 4.920936 3.717840 5.559472 5.999923 16 H 4.877113 5.611914 2.438836 4.765431 5.935401 11 12 13 14 15 11 C 0.000000 12 C 2.941762 0.000000 13 H 1.079949 2.698919 0.000000 14 H 1.079501 4.021020 1.800071 0.000000 15 H 2.698923 1.079949 2.081188 3.720612 0.000000 16 H 4.021020 1.079501 3.720610 5.100326 1.800071 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 -0.690336 1.415947 0.028182 2 6 0 0.620447 0.743718 -0.002257 3 6 0 0.620456 -0.743708 0.002255 4 6 0 -0.690319 -1.415948 -0.028215 5 6 0 -1.848590 -0.728873 -0.018956 6 6 0 -1.848599 0.728858 0.018982 7 1 0 -0.674629 2.505508 0.055710 8 1 0 -0.674599 -2.505507 -0.055805 9 1 0 -2.815852 -1.228118 -0.038836 10 1 0 -2.815866 1.228092 0.038867 11 6 0 1.749993 1.470414 -0.037173 12 6 0 1.749998 -1.470408 0.037187 13 1 0 2.739389 1.038499 -0.066062 14 1 0 1.761926 2.549845 -0.040474 15 1 0 2.739395 -1.038492 0.066048 16 1 0 1.761931 -2.549838 0.040513 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2171768 2.3558839 1.3605914 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 186.6685309324 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: "\\icnas3.cc.ic.ac.uk\ja1915\Xyleleneoptminimumexcercise3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872906914888E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-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 -0.000013037 0.000000456 -0.000001217 2 6 0.000001998 -0.000021264 -0.000002812 3 6 0.000018134 0.000009651 0.000004697 4 6 -0.000008616 0.000012953 -0.000001570 5 6 0.000001743 0.000000076 0.000000319 6 6 0.000001168 -0.000001702 0.000001493 7 1 0.000002095 0.000001886 0.000000262 8 1 -0.000000851 -0.000002392 -0.000000956 9 1 0.000000603 -0.000002039 -0.000000837 10 1 0.000002055 0.000000580 0.000000529 11 6 0.000006558 0.000012659 -0.000000759 12 6 -0.000006158 -0.000014496 0.000002109 13 1 -0.000002141 0.000001777 -0.000001113 14 1 -0.000000495 0.000000108 0.000000899 15 1 -0.000002561 0.000001254 -0.000000431 16 1 -0.000000495 0.000000493 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021264 RMS 0.000006183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016692 RMS 0.000004473 Search for a local minimum. Step number 21 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 14 15 16 17 18 19 20 21 DE= -2.34D-07 DEPred=-2.07D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.78D-02 DXMaxT set to 2.42D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00006 0.00980 0.01143 0.01370 0.01798 Eigenvalues --- 0.01982 0.02155 0.02300 0.02609 0.02857 Eigenvalues --- 0.03042 0.03802 0.04251 0.07315 0.07761 Eigenvalues --- 0.10186 0.10375 0.10815 0.10878 0.11005 Eigenvalues --- 0.11057 0.13937 0.15149 0.15462 0.15797 Eigenvalues --- 0.17279 0.25651 0.25788 0.26116 0.26189 Eigenvalues --- 0.26749 0.27108 0.27519 0.27544 0.34255 Eigenvalues --- 0.37591 0.48945 0.52197 0.53009 0.65853 Eigenvalues --- 0.67494 0.70145 Eigenvalue 1 is 5.65D-05 Eigenvector: D12 D11 D10 D9 D19 1 0.38337 0.35624 0.35573 0.32861 -0.25995 D2 D20 D4 D17 D1 1 -0.25868 -0.23951 -0.23847 -0.23357 -0.23180 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.12278017D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.40698 0.13263 -0.47690 -0.10229 0.03958 Iteration 1 RMS(Cart)= 0.01179680 RMS(Int)= 0.00003806 Iteration 2 RMS(Cart)= 0.00005498 RMS(Int)= 0.00002216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78436 0.00001 0.00001 -0.00001 -0.00001 2.78435 R2 2.54500 0.00000 -0.00001 0.00000 0.00000 2.54500 R3 2.05984 0.00000 0.00002 0.00000 0.00001 2.05986 R4 2.81084 0.00000 0.00005 -0.00001 0.00002 2.81086 R5 2.53898 -0.00001 0.00003 0.00000 0.00003 2.53901 R6 2.78436 0.00001 -0.00004 0.00003 -0.00002 2.78434 R7 2.53898 -0.00001 0.00003 0.00000 0.00004 2.53902 R8 2.54500 0.00000 -0.00001 0.00000 0.00000 2.54500 R9 2.05984 0.00000 0.00003 -0.00001 0.00002 2.05986 R10 2.75565 0.00000 -0.00006 -0.00001 -0.00004 2.75561 R11 2.05732 0.00000 0.00001 0.00000 0.00000 2.05732 R12 2.05732 0.00000 0.00001 0.00000 0.00000 2.05732 R13 2.04081 0.00000 0.00002 0.00000 0.00001 2.04082 R14 2.03996 0.00000 -0.00001 0.00000 0.00000 2.03996 R15 2.04081 0.00000 0.00002 -0.00001 0.00001 2.04082 R16 2.03996 0.00000 -0.00001 0.00000 0.00000 2.03996 A1 2.13200 0.00000 0.00016 0.00000 0.00011 2.13211 A2 2.03057 0.00000 -0.00006 -0.00001 -0.00004 2.03053 A3 2.12061 0.00000 -0.00010 0.00000 -0.00007 2.12054 A4 2.04449 0.00000 0.00023 0.00000 0.00015 2.04464 A5 2.09633 0.00001 -0.00022 0.00003 -0.00014 2.09620 A6 2.14235 -0.00001 -0.00001 -0.00004 -0.00001 2.14235 A7 2.04449 0.00000 0.00024 0.00000 0.00015 2.04464 A8 2.14237 -0.00002 -0.00005 -0.00002 -0.00003 2.14234 A9 2.09632 0.00002 -0.00018 0.00002 -0.00012 2.09620 A10 2.13200 0.00000 0.00018 -0.00001 0.00012 2.13211 A11 2.03057 0.00000 -0.00005 -0.00001 -0.00004 2.03053 A12 2.12061 0.00000 -0.00012 0.00002 -0.00008 2.12054 A13 2.10619 0.00000 0.00003 0.00000 0.00001 2.10621 A14 2.12945 0.00000 -0.00003 0.00000 -0.00002 2.12943 A15 2.04754 0.00000 0.00000 -0.00001 0.00000 2.04755 A16 2.10619 0.00000 0.00003 0.00000 0.00001 2.10621 A17 2.12945 0.00000 -0.00003 0.00000 -0.00002 2.12943 A18 2.04754 0.00000 0.00000 0.00000 0.00000 2.04755 A19 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A20 2.15341 0.00000 0.00001 0.00000 0.00001 2.15342 A21 1.97111 0.00000 -0.00001 -0.00001 -0.00001 1.97110 A22 2.15867 0.00000 -0.00001 0.00001 0.00000 2.15866 A23 2.15341 0.00000 0.00002 -0.00001 0.00001 2.15342 A24 1.97111 0.00000 -0.00001 0.00000 -0.00001 1.97110 D1 -0.03506 0.00000 0.01126 0.00013 0.01140 -0.02366 D2 3.10247 0.00000 0.01257 0.00013 0.01270 3.11517 D3 3.10963 0.00000 0.01026 0.00014 0.01041 3.12004 D4 -0.03602 0.00000 0.01157 0.00014 0.01171 -0.02431 D5 0.00250 0.00000 -0.00073 -0.00002 -0.00075 0.00175 D6 -3.13871 0.00000 -0.00094 0.00002 -0.00091 -3.13962 D7 3.14083 0.00000 0.00032 -0.00003 0.00029 3.14112 D8 -0.00038 0.00000 0.00012 0.00001 0.00013 -0.00024 D9 0.04957 0.00000 -0.01608 -0.00012 -0.01620 0.03337 D10 -3.08785 0.00000 -0.01746 -0.00008 -0.01754 -3.10540 D11 -3.08784 0.00000 -0.01742 -0.00012 -0.01754 -3.10539 D12 0.05792 0.00000 -0.01881 -0.00008 -0.01889 0.03903 D13 -3.13557 0.00000 -0.00195 -0.00003 -0.00198 -3.13755 D14 0.00465 0.00000 -0.00149 -0.00004 -0.00153 0.00312 D15 0.00172 0.00000 -0.00056 -0.00004 -0.00060 0.00112 D16 -3.14124 0.00000 -0.00010 -0.00005 -0.00015 -3.14139 D17 -0.03514 0.00000 0.01154 -0.00001 0.01154 -0.02360 D18 3.10957 0.00000 0.01046 0.00005 0.01051 3.12008 D19 3.10240 0.00000 0.01289 -0.00004 0.01285 3.11524 D20 -0.03608 0.00000 0.01181 0.00001 0.01182 -0.02426 D21 0.00167 0.00000 -0.00049 -0.00005 -0.00054 0.00113 D22 -3.14127 0.00000 -0.00008 -0.00003 -0.00011 -3.14138 D23 -3.13563 0.00000 -0.00191 -0.00001 -0.00192 -3.13755 D24 0.00462 0.00000 -0.00151 0.00001 -0.00150 0.00312 D25 0.00258 0.00000 -0.00102 0.00013 -0.00089 0.00168 D26 -3.13868 0.00000 -0.00105 0.00008 -0.00097 -3.13964 D27 3.14089 0.00000 0.00011 0.00007 0.00018 3.14108 D28 -0.00036 0.00000 0.00009 0.00002 0.00011 -0.00025 D29 0.01494 0.00000 -0.00477 -0.00012 -0.00489 0.01005 D30 -3.12703 0.00000 -0.00458 -0.00016 -0.00474 -3.13176 D31 -3.12698 0.00000 -0.00475 -0.00007 -0.00482 -3.13180 D32 0.01424 0.00000 -0.00456 -0.00011 -0.00467 0.00957 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.041135 0.001800 NO RMS Displacement 0.011797 0.001200 NO Predicted change in Energy=-1.087488D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.016460 0.892932 -0.055870 2 6 0 -2.545377 0.813611 -0.031773 3 6 0 -1.797095 2.098221 0.016605 4 6 0 -2.591869 3.337275 0.079961 5 6 0 -3.938523 3.326597 0.067381 6 6 0 -4.671862 2.068499 -0.008530 7 1 0 -4.551089 -0.055302 -0.112327 8 1 0 -2.030239 4.269802 0.135909 9 1 0 -4.523298 4.243790 0.112507 10 1 0 -5.759008 2.124111 -0.024666 11 6 0 -1.934635 -0.383001 -0.050285 12 6 0 -0.454947 2.158545 0.001293 13 1 0 -0.862166 -0.508422 -0.030743 14 1 0 -2.467329 -1.321253 -0.085524 15 1 0 0.183163 1.288660 -0.047889 16 1 0 0.098421 3.084768 0.036178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473417 0.000000 3 C 2.526570 1.487444 0.000000 4 C 2.832441 2.526564 1.473409 0.000000 5 C 2.438030 2.875028 2.469251 1.346755 0.000000 6 C 1.346756 2.469255 2.875031 2.438031 1.458204 7 H 1.090029 2.187322 3.498395 3.922384 3.441623 8 H 3.922385 3.498391 2.187317 1.090030 2.129760 9 H 3.393152 3.962210 3.470569 2.133834 1.088687 10 H 2.133835 3.470574 3.962213 3.393152 2.183715 11 C 2.441727 1.343588 2.485932 3.780129 4.217882 12 C 3.780135 2.485928 1.343590 2.441726 3.674781 13 H 3.451665 2.140321 2.769643 4.218236 4.917415 14 H 2.702462 2.136967 3.486036 4.663130 4.877530 15 H 4.218234 2.769632 2.140320 3.451662 4.599431 16 H 4.663138 3.486034 2.136969 2.702468 4.044301 6 7 8 9 10 6 C 0.000000 7 H 2.129763 0.000000 8 H 3.441623 5.012268 0.000000 9 H 2.183714 4.305056 2.493304 0.000000 10 H 1.088687 2.493310 4.305054 2.457404 0.000000 11 C 3.674780 2.637625 4.657509 5.304231 4.572975 12 C 4.217888 4.657511 2.637626 4.572974 5.304236 13 H 4.599435 3.717543 4.921747 6.000660 5.559616 14 H 4.044294 2.438321 5.612484 5.935986 4.765437 15 H 4.917415 4.921740 3.717545 5.559612 6.000660 16 H 4.877540 5.612489 2.438328 4.765442 5.935995 11 12 13 14 15 11 C 0.000000 12 C 2.941360 0.000000 13 H 1.079955 2.698068 0.000000 14 H 1.079500 4.020723 1.800068 0.000000 15 H 2.698060 1.079955 2.079065 3.719969 0.000000 16 H 4.020723 1.079500 3.719975 5.100088 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 -0.690476 1.416092 0.019009 2 6 0 0.620421 0.743720 -0.001506 3 6 0 0.620424 -0.743721 0.001519 4 6 0 -0.690465 -1.416094 -0.018979 5 6 0 -1.848742 -0.728995 -0.012787 6 6 0 -1.848749 0.728985 0.012760 7 1 0 -0.674857 2.505851 0.037587 8 1 0 -0.674844 -2.505854 -0.037515 9 1 0 -2.816018 -1.228432 -0.026172 10 1 0 -2.816029 1.228415 0.026138 11 6 0 1.750248 1.470472 -0.025050 12 6 0 1.750259 -1.470462 0.025036 13 1 0 2.739897 1.038592 -0.044508 14 1 0 1.762203 2.549903 -0.027294 15 1 0 2.739902 -1.038568 0.044481 16 1 0 1.762226 -2.549893 0.027273 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2175987 2.3558396 1.3603222 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 186.6675982093 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: "\\icnas3.cc.ic.ac.uk\ja1915\Xyleleneoptminimumexcercise3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872905611660E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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 -0.000011444 0.000003141 0.000001267 2 6 0.000004284 -0.000017811 -0.000000686 3 6 0.000021248 0.000000639 -0.000000321 4 6 -0.000009232 0.000012558 0.000001431 5 6 0.000003241 -0.000001116 -0.000001540 6 6 0.000003467 -0.000003451 -0.000000627 7 1 0.000001356 0.000001495 0.000000325 8 1 -0.000000583 -0.000001915 -0.000000126 9 1 0.000000379 -0.000001478 -0.000000041 10 1 0.000001515 0.000000304 0.000000513 11 6 0.000003856 0.000013573 -0.000000871 12 6 -0.000011440 -0.000010015 0.000000144 13 1 -0.000002407 0.000001724 -0.000000004 14 1 -0.000000717 0.000000786 0.000000064 15 1 -0.000002407 0.000001389 0.000000423 16 1 -0.000001118 0.000000179 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021248 RMS 0.000005911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015334 RMS 0.000003889 Search for a local minimum. Step number 22 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 15 16 17 18 19 20 21 22 DE= -1.30D-07 DEPred=-1.09D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 4.93D-02 DXMaxT set to 2.42D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00004 0.00972 0.01143 0.01383 0.01799 Eigenvalues --- 0.01988 0.02139 0.02296 0.02558 0.02857 Eigenvalues --- 0.03042 0.03800 0.04233 0.07321 0.07757 Eigenvalues --- 0.10181 0.10335 0.10812 0.10878 0.10994 Eigenvalues --- 0.11057 0.13824 0.15151 0.15416 0.15694 Eigenvalues --- 0.15998 0.25637 0.25789 0.26098 0.26186 Eigenvalues --- 0.26778 0.27108 0.27523 0.27546 0.33773 Eigenvalues --- 0.37424 0.48972 0.52110 0.52992 0.65880 Eigenvalues --- 0.67523 0.70120 Eigenvalue 1 is 3.63D-05 Eigenvector: D12 D10 D11 D9 D19 1 0.38424 0.35642 0.35589 0.32807 -0.26019 D2 D20 D4 D17 D1 1 -0.25903 -0.23962 -0.23884 -0.23262 -0.23198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.04896873D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90735 0.41516 -0.07390 -0.25532 0.00672 Iteration 1 RMS(Cart)= 0.00558049 RMS(Int)= 0.00001819 Iteration 2 RMS(Cart)= 0.00001231 RMS(Int)= 0.00001682 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78435 0.00001 0.00001 0.00000 0.00000 2.78435 R2 2.54500 0.00000 -0.00001 0.00000 0.00000 2.54500 R3 2.05986 0.00000 0.00001 -0.00001 0.00000 2.05986 R4 2.81086 0.00000 0.00002 0.00000 0.00001 2.81087 R5 2.53901 -0.00001 0.00001 -0.00002 0.00000 2.53901 R6 2.78434 0.00001 -0.00001 0.00002 0.00000 2.78434 R7 2.53902 -0.00002 0.00002 -0.00002 0.00000 2.53901 R8 2.54500 0.00000 -0.00001 0.00000 0.00000 2.54499 R9 2.05986 0.00000 0.00001 -0.00001 0.00000 2.05986 R10 2.75561 0.00000 -0.00003 0.00000 -0.00001 2.75559 R11 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.04082 0.00000 0.00001 -0.00001 0.00000 2.04082 R14 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R15 2.04082 0.00000 0.00001 -0.00001 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.13211 0.00000 0.00008 -0.00001 0.00003 2.13214 A2 2.03053 0.00000 -0.00003 0.00000 -0.00001 2.03052 A3 2.12054 0.00000 -0.00005 0.00001 -0.00002 2.12052 A4 2.04464 0.00000 0.00012 0.00001 0.00005 2.04469 A5 2.09620 0.00001 -0.00011 0.00004 -0.00003 2.09616 A6 2.14235 -0.00001 0.00000 -0.00005 -0.00002 2.14233 A7 2.04464 0.00000 0.00012 0.00000 0.00005 2.04469 A8 2.14234 -0.00001 -0.00001 -0.00004 -0.00002 2.14232 A9 2.09620 0.00001 -0.00010 0.00003 -0.00003 2.09617 A10 2.13211 0.00000 0.00009 -0.00002 0.00003 2.13215 A11 2.03053 0.00000 -0.00003 0.00000 -0.00001 2.03052 A12 2.12054 0.00000 -0.00006 0.00002 -0.00002 2.12052 A13 2.10621 0.00000 0.00002 0.00001 0.00001 2.10622 A14 2.12943 0.00000 -0.00001 0.00000 -0.00001 2.12943 A15 2.04755 0.00000 0.00000 -0.00001 0.00000 2.04754 A16 2.10621 0.00000 0.00002 0.00001 0.00001 2.10621 A17 2.12943 0.00000 -0.00001 0.00000 -0.00001 2.12943 A18 2.04755 0.00000 0.00000 -0.00001 0.00000 2.04754 A19 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A20 2.15342 0.00000 0.00001 -0.00001 0.00000 2.15342 A21 1.97110 0.00000 0.00000 0.00001 0.00000 1.97110 A22 2.15866 0.00000 -0.00001 0.00001 0.00000 2.15866 A23 2.15342 0.00000 0.00001 -0.00001 0.00000 2.15342 A24 1.97110 0.00000 0.00000 0.00001 0.00000 1.97110 D1 -0.02366 0.00000 0.00539 0.00002 0.00541 -0.01825 D2 3.11517 0.00000 0.00601 0.00002 0.00604 3.12121 D3 3.12004 0.00000 0.00491 0.00003 0.00493 3.12497 D4 -0.02431 0.00000 0.00554 0.00003 0.00556 -0.01875 D5 0.00175 0.00000 -0.00035 -0.00003 -0.00038 0.00136 D6 -3.13962 0.00000 -0.00045 0.00000 -0.00045 -3.14006 D7 3.14112 0.00000 0.00015 -0.00003 0.00012 3.14124 D8 -0.00024 0.00000 0.00005 0.00000 0.00006 -0.00019 D9 0.03337 0.00000 -0.00769 0.00003 -0.00765 0.02572 D10 -3.10540 0.00000 -0.00836 0.00006 -0.00831 -3.11370 D11 -3.10539 0.00000 -0.00833 0.00003 -0.00830 -3.11369 D12 0.03903 0.00000 -0.00901 0.00006 -0.00895 0.03008 D13 -3.13755 0.00000 -0.00094 0.00003 -0.00090 -3.13846 D14 0.00312 0.00000 -0.00071 0.00002 -0.00069 0.00243 D15 0.00112 0.00000 -0.00027 0.00003 -0.00024 0.00088 D16 -3.14139 0.00000 -0.00005 0.00002 -0.00003 -3.14142 D17 -0.02360 0.00000 0.00551 -0.00009 0.00543 -0.01817 D18 3.12008 0.00000 0.00500 -0.00005 0.00495 3.12503 D19 3.11524 0.00000 0.00617 -0.00011 0.00606 3.12131 D20 -0.02426 0.00000 0.00566 -0.00008 0.00558 -0.01868 D21 0.00113 0.00000 -0.00023 -0.00003 -0.00026 0.00087 D22 -3.14138 0.00000 -0.00003 -0.00003 -0.00005 -3.14143 D23 -3.13755 0.00000 -0.00093 0.00000 -0.00093 -3.13848 D24 0.00312 0.00000 -0.00072 0.00000 -0.00072 0.00239 D25 0.00168 0.00000 -0.00049 0.00008 -0.00040 0.00128 D26 -3.13964 0.00000 -0.00050 0.00004 -0.00045 -3.14009 D27 3.14108 0.00000 0.00006 0.00005 0.00011 3.14118 D28 -0.00025 0.00000 0.00005 0.00001 0.00005 -0.00019 D29 0.01005 0.00000 -0.00228 -0.00002 -0.00231 0.00774 D30 -3.13176 0.00000 -0.00219 -0.00006 -0.00225 -3.13401 D31 -3.13180 0.00000 -0.00227 0.00001 -0.00226 -3.13406 D32 0.00957 0.00000 -0.00218 -0.00002 -0.00220 0.00738 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.019467 0.001800 NO RMS Displacement 0.005580 0.001200 NO Predicted change in Energy=-3.347322D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.016560 0.892762 -0.051660 2 6 0 -2.545398 0.813637 -0.032196 3 6 0 -1.797116 2.098220 0.017020 4 6 0 -2.591880 3.337510 0.075743 5 6 0 -3.938543 3.326771 0.064531 6 6 0 -4.671949 2.068388 -0.005668 7 1 0 -4.551267 -0.055667 -0.103976 8 1 0 -2.030225 4.270264 0.127539 9 1 0 -4.523280 4.244132 0.106643 10 1 0 -5.759145 2.123838 -0.018785 11 6 0 -1.934548 -0.382823 -0.056167 12 6 0 -0.454907 2.158292 0.007174 13 1 0 -0.861992 -0.508118 -0.041020 14 1 0 -2.467225 -1.321058 -0.092042 15 1 0 0.183251 1.288203 -0.037588 16 1 0 0.098472 3.084484 0.042675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473417 0.000000 3 C 2.526613 1.487448 0.000000 4 C 2.832444 2.526608 1.473410 0.000000 5 C 2.438029 2.875075 2.469272 1.346753 0.000000 6 C 1.346753 2.469276 2.875077 2.438029 1.458198 7 H 1.090030 2.187316 3.498458 3.922390 3.441615 8 H 3.922391 3.498455 2.187311 1.090031 2.129748 9 H 3.393155 3.962271 3.470582 2.133829 1.088688 10 H 2.133830 3.470587 3.962273 3.393155 2.183708 11 C 2.441703 1.343588 2.485923 3.780259 4.218015 12 C 3.780264 2.485920 1.343589 2.441702 3.674827 13 H 3.451649 2.140320 2.769625 4.218412 4.917590 14 H 2.702420 2.136964 3.486030 4.663255 4.877665 15 H 4.218410 2.769615 2.140319 3.451645 4.599497 16 H 4.663264 3.486029 2.136967 2.702426 4.044338 6 7 8 9 10 6 C 0.000000 7 H 2.129750 0.000000 8 H 3.441614 5.012277 0.000000 9 H 2.183708 4.305045 2.493279 0.000000 10 H 1.088688 2.493285 4.305043 2.457385 0.000000 11 C 3.674826 2.637524 4.657694 5.304409 4.572995 12 C 4.218020 4.657696 2.637525 4.572994 5.304413 13 H 4.599501 3.717448 4.922003 6.000893 5.559658 14 H 4.044331 2.438152 5.612670 5.936176 4.765439 15 H 4.917588 4.921997 3.717449 5.559654 6.000892 16 H 4.877674 5.612675 2.438161 4.765445 5.936185 11 12 13 14 15 11 C 0.000000 12 C 2.941192 0.000000 13 H 1.079956 2.697737 0.000000 14 H 1.079499 4.020591 1.800069 0.000000 15 H 2.697729 1.079956 2.078296 3.719709 0.000000 16 H 4.020591 1.079499 3.719715 5.099975 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 -0.690526 1.416146 0.014657 2 6 0 0.620411 0.743723 -0.001156 3 6 0 0.620413 -0.743723 0.001175 4 6 0 -0.690516 -1.416147 -0.014618 5 6 0 -1.848791 -0.729037 -0.009861 6 6 0 -1.848797 0.729028 0.009826 7 1 0 -0.674937 2.505970 0.028983 8 1 0 -0.674925 -2.505973 -0.028891 9 1 0 -2.816074 -1.228535 -0.020180 10 1 0 -2.816084 1.228519 0.020131 11 6 0 1.750336 1.470474 -0.019310 12 6 0 1.750346 -1.470465 0.019290 13 1 0 2.740062 1.038593 -0.034329 14 1 0 1.762307 2.549905 -0.021022 15 1 0 2.740067 -1.038571 0.034269 16 1 0 1.762329 -2.549897 0.021018 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177634 2.3558260 1.3602360 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 186.6674656605 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: "\\icnas3.cc.ic.ac.uk\ja1915\Xyleleneoptminimumexcercise3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872905246912E-01 A.U. after 9 cycles NFock= 8 Conv=0.78D-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 -0.000007057 0.000002154 0.000001159 2 6 0.000000495 -0.000009683 -0.000000356 3 6 0.000011404 0.000000312 0.000000214 4 6 -0.000006295 0.000009098 0.000001434 5 6 0.000001064 -0.000001557 -0.000001676 6 6 0.000002547 -0.000001116 -0.000001012 7 1 0.000001031 0.000000955 0.000000227 8 1 -0.000000278 -0.000001390 0.000000010 9 1 0.000000198 -0.000001061 0.000000083 10 1 0.000001034 0.000000236 0.000000556 11 6 0.000003252 0.000006106 -0.000000817 12 6 -0.000004260 -0.000006096 -0.000000367 13 1 -0.000001252 0.000000833 -0.000000412 14 1 -0.000000326 0.000000015 0.000000475 15 1 -0.000001155 0.000000940 0.000000295 16 1 -0.000000400 0.000000255 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011404 RMS 0.000003341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007144 RMS 0.000002112 Search for a local minimum. Step number 23 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 15 16 17 18 19 20 21 22 23 DE= -3.65D-08 DEPred=-3.35D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.33D-02 DXMaxT set to 2.42D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00002 0.00964 0.01143 0.01388 0.01797 Eigenvalues --- 0.01992 0.02107 0.02293 0.02524 0.02857 Eigenvalues --- 0.03042 0.03797 0.04223 0.07324 0.07758 Eigenvalues --- 0.10105 0.10269 0.10808 0.10878 0.10964 Eigenvalues --- 0.11053 0.13429 0.14424 0.15154 0.15514 Eigenvalues --- 0.15831 0.25624 0.25789 0.26078 0.26183 Eigenvalues --- 0.26797 0.27109 0.27521 0.27546 0.33307 Eigenvalues --- 0.37292 0.49019 0.52035 0.52982 0.66252 Eigenvalues --- 0.67539 0.70055 Eigenvalue 1 is 2.40D-05 Eigenvector: D12 D11 D10 D9 D2 1 0.38409 0.35619 0.35609 0.32820 -0.26008 D19 D4 D20 D1 D17 1 -0.25904 -0.23939 -0.23868 -0.23286 -0.23192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-6.85432265D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.86177 -0.53467 -0.31345 0.00657 -0.02022 Iteration 1 RMS(Cart)= 0.00913479 RMS(Int)= 0.00002194 Iteration 2 RMS(Cart)= 0.00003299 RMS(Int)= 0.00001170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78435 0.00000 0.00000 0.00000 -0.00001 2.78435 R2 2.54500 0.00000 0.00000 -0.00001 0.00000 2.54499 R3 2.05986 0.00000 0.00001 0.00000 0.00001 2.05986 R4 2.81087 0.00000 0.00001 0.00000 0.00000 2.81087 R5 2.53901 -0.00001 0.00001 0.00000 0.00002 2.53903 R6 2.78434 0.00001 -0.00001 0.00001 0.00000 2.78435 R7 2.53901 -0.00001 0.00001 0.00000 0.00001 2.53903 R8 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R9 2.05986 0.00000 0.00001 0.00000 0.00000 2.05987 R10 2.75559 0.00000 -0.00002 0.00000 -0.00002 2.75558 R11 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.04082 0.00000 0.00001 0.00000 0.00000 2.04082 R14 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R15 2.04082 0.00000 0.00001 0.00000 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.13214 0.00000 0.00007 0.00000 0.00005 2.13219 A2 2.03052 0.00000 -0.00003 0.00000 -0.00002 2.03050 A3 2.12052 0.00000 -0.00004 0.00000 -0.00003 2.12049 A4 2.04469 0.00000 0.00010 0.00000 0.00005 2.04474 A5 2.09616 0.00001 -0.00008 0.00001 -0.00005 2.09611 A6 2.14233 -0.00001 -0.00002 0.00000 0.00000 2.14233 A7 2.04469 0.00000 0.00010 0.00000 0.00005 2.04474 A8 2.14232 -0.00001 -0.00002 0.00001 0.00001 2.14233 A9 2.09617 0.00001 -0.00008 -0.00001 -0.00006 2.09611 A10 2.13215 0.00000 0.00007 0.00000 0.00004 2.13219 A11 2.03052 0.00000 -0.00002 -0.00001 -0.00002 2.03050 A12 2.12052 0.00000 -0.00005 0.00001 -0.00002 2.12049 A13 2.10622 0.00000 0.00001 0.00000 0.00000 2.10622 A14 2.12943 0.00000 -0.00001 0.00000 -0.00001 2.12942 A15 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A16 2.10621 0.00000 0.00001 0.00000 0.00000 2.10622 A17 2.12943 0.00000 -0.00001 0.00000 -0.00001 2.12942 A18 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A19 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A20 2.15342 0.00000 0.00000 0.00000 0.00001 2.15342 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97109 A22 2.15866 0.00000 0.00000 0.00000 0.00000 2.15866 A23 2.15342 0.00000 0.00000 0.00000 0.00000 2.15343 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 -0.01825 0.00000 0.00879 0.00010 0.00888 -0.00937 D2 3.12121 0.00000 0.00980 0.00012 0.00992 3.13113 D3 3.12497 0.00000 0.00801 0.00008 0.00809 3.13307 D4 -0.01875 0.00000 0.00903 0.00010 0.00913 -0.00962 D5 0.00136 0.00000 -0.00060 -0.00005 -0.00065 0.00071 D6 -3.14006 0.00000 -0.00072 -0.00002 -0.00073 -3.14080 D7 3.14124 0.00000 0.00021 -0.00003 0.00018 3.14142 D8 -0.00019 0.00000 0.00009 0.00000 0.00010 -0.00009 D9 0.02572 0.00000 -0.01246 -0.00007 -0.01252 0.01319 D10 -3.11370 0.00000 -0.01351 -0.00007 -0.01358 -3.12729 D11 -3.11369 0.00000 -0.01350 -0.00009 -0.01359 -3.12727 D12 0.03008 0.00000 -0.01455 -0.00010 -0.01465 0.01543 D13 -3.13846 0.00000 -0.00150 -0.00004 -0.00154 -3.14000 D14 0.00243 0.00000 -0.00115 -0.00004 -0.00119 0.00124 D15 0.00088 0.00000 -0.00042 -0.00002 -0.00044 0.00044 D16 -3.14142 0.00000 -0.00008 -0.00002 -0.00010 -3.14151 D17 -0.01817 0.00000 0.00886 -0.00001 0.00885 -0.00932 D18 3.12503 0.00000 0.00807 0.00001 0.00807 3.13310 D19 3.12131 0.00000 0.00988 0.00000 0.00988 3.13119 D20 -0.01868 0.00000 0.00909 0.00001 0.00910 -0.00958 D21 0.00087 0.00000 -0.00042 -0.00001 -0.00043 0.00045 D22 -3.14143 0.00000 -0.00008 0.00001 -0.00007 -3.14151 D23 -3.13848 0.00000 -0.00150 -0.00002 -0.00152 -3.14000 D24 0.00239 0.00000 -0.00117 0.00000 -0.00116 0.00123 D25 0.00128 0.00000 -0.00067 0.00006 -0.00062 0.00066 D26 -3.14009 0.00000 -0.00074 0.00002 -0.00072 -3.14082 D27 3.14118 0.00000 0.00016 0.00004 0.00020 3.14138 D28 -0.00019 0.00000 0.00009 0.00001 0.00010 -0.00010 D29 0.00774 0.00000 -0.00375 -0.00003 -0.00378 0.00396 D30 -3.13401 0.00000 -0.00364 -0.00006 -0.00370 -3.13771 D31 -3.13406 0.00000 -0.00369 0.00000 -0.00368 -3.13774 D32 0.00738 0.00000 -0.00358 -0.00003 -0.00360 0.00377 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.031907 0.001800 NO RMS Displacement 0.009135 0.001200 NO Predicted change in Energy=-2.991551D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.016671 0.892494 -0.044755 2 6 0 -2.545416 0.813670 -0.032877 3 6 0 -1.797137 2.098203 0.017712 4 6 0 -2.591879 3.337845 0.068858 5 6 0 -3.938558 3.327019 0.059848 6 6 0 -4.672049 2.068209 -0.001000 7 1 0 -4.551474 -0.056236 -0.090276 8 1 0 -2.030185 4.270928 0.113880 9 1 0 -4.523242 4.244628 0.097012 10 1 0 -5.759306 2.123416 -0.009176 11 6 0 -1.934456 -0.382531 -0.065799 12 6 0 -0.454869 2.157922 0.016799 13 1 0 -0.861796 -0.507621 -0.057904 14 1 0 -2.467130 -1.320730 -0.102670 15 1 0 0.183355 1.287537 -0.020741 16 1 0 0.098501 3.084079 0.053316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473414 0.000000 3 C 2.526652 1.487449 0.000000 4 C 2.832434 2.526651 1.473412 0.000000 5 C 2.438024 2.875129 2.469302 1.346752 0.000000 6 C 1.346752 2.469302 2.875130 2.438024 1.458189 7 H 1.090033 2.187304 3.498519 3.922386 3.441601 8 H 3.922386 3.498519 2.187303 1.090034 2.129735 9 H 3.393157 3.962341 3.470602 2.133825 1.088688 10 H 2.133825 3.470603 3.962341 3.393158 2.183701 11 C 2.441670 1.343596 2.485934 3.780414 4.218172 12 C 3.780415 2.485934 1.343596 2.441668 3.674879 13 H 3.451628 2.140330 2.769638 4.218633 4.917804 14 H 2.702368 2.136975 3.486041 4.663400 4.877816 15 H 4.218633 2.769637 2.140329 3.451625 4.599582 16 H 4.663401 3.486041 2.136975 2.702367 4.044367 6 7 8 9 10 6 C 0.000000 7 H 2.129735 0.000000 8 H 3.441601 5.012278 0.000000 9 H 2.183701 4.305032 2.493253 0.000000 10 H 1.088688 2.493254 4.305032 2.457371 0.000000 11 C 3.674880 2.637395 4.657910 5.304613 4.573013 12 C 4.218172 4.657911 2.637393 4.573012 5.304613 13 H 4.599583 3.717327 4.922314 6.001171 5.559706 14 H 4.044368 2.437948 5.612883 5.936386 4.765428 15 H 4.917804 4.922313 3.717325 5.559704 6.001171 16 H 4.877816 5.612884 2.437946 4.765427 5.936387 11 12 13 14 15 11 C 0.000000 12 C 2.941072 0.000000 13 H 1.079958 2.697460 0.000000 14 H 1.079499 4.020509 1.800068 0.000000 15 H 2.697459 1.079958 2.077575 3.719522 0.000000 16 H 4.020508 1.079499 3.719523 5.099915 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 -0.690573 1.416197 0.007521 2 6 0 0.620405 0.743725 -0.000592 3 6 0 0.620405 -0.743724 0.000603 4 6 0 -0.690571 -1.416197 -0.007499 5 6 0 -1.848847 -0.729078 -0.005057 6 6 0 -1.848848 0.729076 0.005037 7 1 0 -0.675015 2.506094 0.014872 8 1 0 -0.675012 -2.506095 -0.014818 9 1 0 -2.816136 -1.228644 -0.010342 10 1 0 -2.816138 1.228641 0.010316 11 6 0 1.750430 1.470503 -0.009906 12 6 0 1.750431 -1.470502 0.009895 13 1 0 2.740251 1.038640 -0.017600 14 1 0 1.762403 2.549935 -0.010793 15 1 0 2.740251 -1.038637 0.017577 16 1 0 1.762405 -2.549934 0.010777 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178980 2.3558159 1.3601369 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 186.6670835736 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: "\\icnas3.cc.ic.ac.uk\ja1915\Xyleleneoptminimumexcercise3.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=898255. 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) = 0.872904909903E-01 A.U. after 10 cycles NFock= 9 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 -0.000006841 0.000000541 0.000001240 2 6 0.000003540 -0.000010966 -0.000000506 3 6 0.000011773 0.000001889 0.000000075 4 6 -0.000004745 0.000006333 0.000000359 5 6 0.000001454 -0.000001065 -0.000000689 6 6 0.000001684 -0.000000481 -0.000000817 7 1 0.000000680 0.000000807 0.000000106 8 1 -0.000000388 -0.000001015 0.000000071 9 1 0.000000216 -0.000000794 0.000000236 10 1 0.000000810 0.000000174 0.000000119 11 6 0.000002274 0.000008794 -0.000000444 12 6 -0.000006504 -0.000006648 0.000000079 13 1 -0.000001525 0.000000959 0.000000160 14 1 -0.000000376 0.000000481 0.000000059 15 1 -0.000001435 0.000000885 -0.000000004 16 1 -0.000000615 0.000000105 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011773 RMS 0.000003458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008937 RMS 0.000002376 Search for a local minimum. Step number 24 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 16 17 18 19 20 21 22 23 24 DE= -3.37D-08 DEPred=-2.99D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.81D-02 DXMaxT set to 2.42D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00002 0.00968 0.01126 0.01395 0.01795 Eigenvalues --- 0.01995 0.02086 0.02290 0.02525 0.02858 Eigenvalues --- 0.03042 0.03797 0.04228 0.07326 0.07753 Eigenvalues --- 0.09861 0.10258 0.10807 0.10878 0.10933 Eigenvalues --- 0.11045 0.13004 0.14065 0.15155 0.15483 Eigenvalues --- 0.15829 0.25612 0.25786 0.26062 0.26179 Eigenvalues --- 0.26811 0.27109 0.27520 0.27547 0.32956 Eigenvalues --- 0.37257 0.48967 0.52010 0.52972 0.66136 Eigenvalues --- 0.67555 0.69801 Eigenvalue 1 is 1.86D-05 Eigenvector: D12 D10 D11 D9 D2 1 0.38407 0.35620 0.35619 0.32832 -0.25970 D19 D4 D20 D1 D17 1 -0.25964 -0.23906 -0.23899 -0.23261 -0.23253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-8.36151974D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.08871 1.30158 -1.37520 -0.14634 0.13125 Iteration 1 RMS(Cart)= 0.00722391 RMS(Int)= 0.00001415 Iteration 2 RMS(Cart)= 0.00002063 RMS(Int)= 0.00000810 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R2 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R3 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R4 2.81087 0.00000 0.00001 0.00000 0.00001 2.81088 R5 2.53903 -0.00001 -0.00001 0.00001 0.00000 2.53903 R6 2.78435 0.00000 0.00001 0.00000 0.00000 2.78435 R7 2.53903 -0.00001 -0.00001 0.00001 0.00000 2.53903 R8 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R9 2.05987 0.00000 0.00000 0.00000 0.00000 2.05986 R10 2.75558 0.00000 -0.00001 0.00000 -0.00001 2.75557 R11 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R14 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R15 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.13219 0.00000 0.00003 0.00000 0.00001 2.13220 A2 2.03050 0.00000 -0.00001 0.00000 0.00000 2.03050 A3 2.12049 0.00000 -0.00002 0.00001 -0.00001 2.12049 A4 2.04474 0.00000 0.00005 0.00000 0.00002 2.04476 A5 2.09611 0.00001 -0.00003 0.00001 -0.00001 2.09611 A6 2.14233 -0.00001 -0.00002 -0.00001 -0.00001 2.14232 A7 2.04474 0.00000 0.00005 0.00000 0.00002 2.04476 A8 2.14233 -0.00001 -0.00002 -0.00001 -0.00001 2.14232 A9 2.09611 0.00001 -0.00003 0.00001 -0.00001 2.09610 A10 2.13219 0.00000 0.00003 0.00000 0.00001 2.13220 A11 2.03050 0.00000 -0.00001 0.00000 0.00000 2.03050 A12 2.12049 0.00000 -0.00002 0.00000 0.00000 2.12049 A13 2.10622 0.00000 0.00001 0.00000 0.00000 2.10623 A14 2.12942 0.00000 -0.00001 0.00000 0.00000 2.12942 A15 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A16 2.10622 0.00000 0.00001 0.00000 0.00001 2.10623 A17 2.12942 0.00000 -0.00001 0.00000 0.00000 2.12942 A18 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A19 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A20 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A21 1.97109 0.00000 0.00000 0.00000 0.00000 1.97109 A22 2.15866 0.00000 0.00000 0.00000 0.00000 2.15867 A23 2.15343 0.00000 0.00000 0.00000 0.00000 2.15342 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 -0.00937 0.00000 0.00704 0.00000 0.00703 -0.00233 D2 3.13113 0.00000 0.00786 0.00000 0.00785 3.13898 D3 3.13307 0.00000 0.00641 -0.00001 0.00640 3.13947 D4 -0.00962 0.00000 0.00723 -0.00001 0.00722 -0.00240 D5 0.00071 0.00000 -0.00051 -0.00002 -0.00053 0.00018 D6 -3.14080 0.00000 -0.00058 -0.00001 -0.00059 -3.14139 D7 3.14142 0.00000 0.00015 -0.00001 0.00014 3.14155 D8 -0.00009 0.00000 0.00007 0.00000 0.00007 -0.00002 D9 0.01319 0.00000 -0.00994 0.00003 -0.00991 0.00328 D10 -3.12729 0.00000 -0.01077 0.00003 -0.01075 -3.13803 D11 -3.12727 0.00000 -0.01078 0.00003 -0.01075 -3.13803 D12 0.01543 0.00000 -0.01161 0.00002 -0.01159 0.00384 D13 -3.14000 0.00000 -0.00119 -0.00001 -0.00120 -3.14119 D14 0.00124 0.00000 -0.00092 -0.00001 -0.00093 0.00031 D15 0.00044 0.00000 -0.00033 0.00000 -0.00033 0.00011 D16 -3.14151 0.00000 -0.00005 -0.00001 -0.00006 -3.14157 D17 -0.00932 0.00000 0.00704 -0.00003 0.00701 -0.00232 D18 3.13310 0.00000 0.00641 -0.00003 0.00638 3.13948 D19 3.13119 0.00000 0.00785 -0.00003 0.00782 3.13900 D20 -0.00958 0.00000 0.00722 -0.00003 0.00720 -0.00238 D21 0.00045 0.00000 -0.00034 0.00001 -0.00033 0.00011 D22 -3.14151 0.00000 -0.00008 0.00001 -0.00006 -3.14157 D23 -3.14000 0.00000 -0.00120 0.00001 -0.00119 -3.14119 D24 0.00123 0.00000 -0.00093 0.00001 -0.00092 0.00031 D25 0.00066 0.00000 -0.00051 0.00001 -0.00050 0.00016 D26 -3.14082 0.00000 -0.00058 0.00000 -0.00058 -3.14140 D27 3.14138 0.00000 0.00015 0.00001 0.00015 3.14154 D28 -0.00010 0.00000 0.00007 0.00000 0.00007 -0.00002 D29 0.00396 0.00000 -0.00300 0.00002 -0.00298 0.00098 D30 -3.13771 0.00000 -0.00292 0.00001 -0.00292 -3.14063 D31 -3.13774 0.00000 -0.00292 0.00002 -0.00290 -3.14064 D32 0.00377 0.00000 -0.00285 0.00002 -0.00284 0.00093 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.025200 0.001800 NO RMS Displacement 0.007224 0.001200 NO Predicted change in Energy=-8.932062D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.016729 0.892283 -0.039290 2 6 0 -2.545424 0.813694 -0.033415 3 6 0 -1.797148 2.098189 0.018259 4 6 0 -2.591867 3.338082 0.063407 5 6 0 -3.938555 3.327184 0.056145 6 6 0 -4.672094 2.068070 0.002690 7 1 0 -4.551577 -0.056663 -0.079432 8 1 0 -2.030144 4.271391 0.103070 9 1 0 -4.523213 4.244959 0.089402 10 1 0 -5.759382 2.123113 -0.001585 11 6 0 -1.934393 -0.382253 -0.073417 12 6 0 -0.454882 2.157615 0.024411 13 1 0 -0.861682 -0.507134 -0.071240 14 1 0 -2.467051 -1.320429 -0.111090 15 1 0 0.183334 1.286997 -0.007419 16 1 0 0.098495 3.083736 0.061727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473414 0.000000 3 C 2.526670 1.487452 0.000000 4 C 2.832439 2.526670 1.473414 0.000000 5 C 2.438025 2.875147 2.469309 1.346752 0.000000 6 C 1.346752 2.469309 2.875146 2.438024 1.458186 7 H 1.090033 2.187301 3.498544 3.922392 3.441599 8 H 3.922392 3.498544 2.187302 1.090033 2.129732 9 H 3.393159 3.962362 3.470607 2.133824 1.088688 10 H 2.133824 3.470607 3.962362 3.393159 2.183697 11 C 2.441666 1.343596 2.485927 3.780461 4.218220 12 C 3.780460 2.485928 1.343596 2.441665 3.674899 13 H 3.451624 2.140329 2.769624 4.218691 4.917863 14 H 2.702361 2.136974 3.486037 4.663448 4.877869 15 H 4.218690 2.769624 2.140328 3.451624 4.599606 16 H 4.663447 3.486037 2.136974 2.702358 4.044388 6 7 8 9 10 6 C 0.000000 7 H 2.129732 0.000000 8 H 3.441599 5.012283 0.000000 9 H 2.183697 4.305028 2.493246 0.000000 10 H 1.088688 2.493246 4.305028 2.457361 0.000000 11 C 3.674899 2.637366 4.657974 5.304677 4.573025 12 C 4.218219 4.657974 2.637364 4.573024 5.304676 13 H 4.599607 3.717300 4.922397 6.001251 5.559723 14 H 4.044390 2.437900 5.612950 5.936459 4.765440 15 H 4.917862 4.922397 3.717298 5.559722 6.001250 16 H 4.877867 5.612950 2.437897 4.765438 5.936458 11 12 13 14 15 11 C 0.000000 12 C 2.940995 0.000000 13 H 1.079958 2.697318 0.000000 14 H 1.079499 4.020445 1.800069 0.000000 15 H 2.697317 1.079958 2.077267 3.719403 0.000000 16 H 4.020445 1.079499 3.719404 5.099859 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 -0.690592 1.416219 0.001874 2 6 0 0.620400 0.743726 -0.000146 3 6 0 0.620399 -0.743726 0.000150 4 6 0 -0.690593 -1.416218 -0.001866 5 6 0 -1.848866 -0.729091 -0.001259 6 6 0 -1.848866 0.729093 0.001251 7 1 0 -0.675043 2.506139 0.003705 8 1 0 -0.675045 -2.506139 -0.003683 9 1 0 -2.816159 -1.228677 -0.002572 10 1 0 -2.816158 1.228679 0.002563 11 6 0 1.750467 1.470495 -0.002466 12 6 0 1.750465 -1.470497 0.002462 13 1 0 2.740311 1.038623 -0.004384 14 1 0 1.762455 2.549927 -0.002686 15 1 0 2.740309 -1.038626 0.004376 16 1 0 1.762450 -2.549929 0.002680 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179687 2.3558054 1.3601059 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 186.6670402238 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: "\\icnas3.cc.ic.ac.uk\ja1915\Xyleleneoptminimumexcercise3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872904803032E-01 A.U. after 9 cycles NFock= 8 Conv=0.92D-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 -0.000004951 0.000001398 0.000000497 2 6 0.000002466 -0.000006550 -0.000000182 3 6 0.000006952 0.000001469 -0.000000033 4 6 -0.000003673 0.000003363 0.000000092 5 6 0.000001926 -0.000000648 -0.000000216 6 6 0.000001571 -0.000001371 -0.000000407 7 1 0.000000380 0.000000448 0.000000032 8 1 -0.000000213 -0.000000563 0.000000083 9 1 0.000000131 -0.000000432 0.000000131 10 1 0.000000445 0.000000080 0.000000026 11 6 0.000001037 0.000004943 0.000000008 12 6 -0.000003891 -0.000003563 -0.000000129 13 1 -0.000000841 0.000000553 0.000000009 14 1 -0.000000237 0.000000333 0.000000028 15 1 -0.000000790 0.000000479 0.000000074 16 1 -0.000000312 0.000000063 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006952 RMS 0.000002123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005208 RMS 0.000001359 Search for a local minimum. Step number 25 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 16 17 18 19 20 21 22 23 24 25 DE= -1.07D-08 DEPred=-8.93D-09 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.02D-02 DXMaxT set to 2.42D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00001 0.00969 0.01109 0.01396 0.01790 Eigenvalues --- 0.01998 0.02046 0.02291 0.02520 0.02858 Eigenvalues --- 0.03042 0.03798 0.04231 0.07328 0.07719 Eigenvalues --- 0.09043 0.10250 0.10802 0.10865 0.10884 Eigenvalues --- 0.11037 0.12089 0.13948 0.15155 0.15477 Eigenvalues --- 0.15826 0.25597 0.25783 0.26041 0.26176 Eigenvalues --- 0.26824 0.27109 0.27517 0.27547 0.32348 Eigenvalues --- 0.37191 0.48961 0.51993 0.52963 0.66216 Eigenvalues --- 0.67554 0.69705 Eigenvalue 1 is 1.42D-05 Eigenvector: D12 D11 D10 D9 D2 1 -0.38429 -0.35628 -0.35620 -0.32819 0.26031 D19 D4 D20 D1 D17 1 0.25924 0.23938 0.23856 0.23300 0.23201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.91338431D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.91572 -1.24224 0.47769 -0.22091 0.06974 Iteration 1 RMS(Cart)= 0.00363353 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78435 0.00000 0.00000 0.00000 0.00001 2.78436 R2 2.54499 0.00000 0.00000 -0.00001 -0.00001 2.54499 R3 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R4 2.81088 0.00000 0.00000 0.00001 0.00001 2.81089 R5 2.53903 -0.00001 -0.00001 0.00000 -0.00001 2.53902 R6 2.78435 0.00000 0.00000 0.00000 0.00001 2.78436 R7 2.53903 -0.00001 -0.00001 0.00000 -0.00001 2.53902 R8 2.54499 0.00000 0.00000 0.00000 -0.00001 2.54499 R9 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R10 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R11 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R14 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R15 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.13220 0.00000 -0.00001 0.00000 -0.00001 2.13219 A2 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A3 2.12049 0.00000 0.00001 0.00000 0.00001 2.12050 A4 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A5 2.09611 0.00000 0.00002 0.00000 0.00002 2.09612 A6 2.14232 0.00000 -0.00002 0.00000 -0.00002 2.14230 A7 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A8 2.14232 0.00000 -0.00002 0.00000 -0.00002 2.14230 A9 2.09610 0.00000 0.00002 0.00000 0.00002 2.09612 A10 2.13220 0.00000 -0.00001 0.00000 -0.00001 2.13219 A11 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A12 2.12049 0.00000 0.00001 0.00000 0.00001 2.12050 A13 2.10623 0.00000 0.00000 0.00000 0.00001 2.10623 A14 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A15 2.04754 0.00000 0.00000 0.00000 -0.00001 2.04753 A16 2.10623 0.00000 0.00000 0.00000 0.00001 2.10623 A17 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A18 2.04754 0.00000 0.00000 0.00000 -0.00001 2.04753 A19 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A20 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A21 1.97109 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A23 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 -0.00233 0.00000 0.00356 -0.00002 0.00354 0.00121 D2 3.13898 0.00000 0.00398 -0.00002 0.00396 -3.14025 D3 3.13947 0.00000 0.00324 -0.00002 0.00322 -3.14049 D4 -0.00240 0.00000 0.00366 -0.00002 0.00364 0.00124 D5 0.00018 0.00000 -0.00028 0.00001 -0.00027 -0.00009 D6 -3.14139 0.00000 -0.00031 0.00001 -0.00030 3.14149 D7 3.14155 0.00000 0.00006 0.00000 0.00007 -3.14157 D8 -0.00002 0.00000 0.00003 0.00000 0.00004 0.00001 D9 0.00328 0.00000 -0.00501 0.00003 -0.00498 -0.00170 D10 -3.13803 0.00000 -0.00544 0.00003 -0.00540 3.13975 D11 -3.13803 0.00000 -0.00544 0.00003 -0.00541 3.13975 D12 0.00384 0.00000 -0.00587 0.00004 -0.00583 -0.00199 D13 -3.14119 0.00000 -0.00059 -0.00002 -0.00061 3.14138 D14 0.00031 0.00000 -0.00046 -0.00002 -0.00047 -0.00016 D15 0.00011 0.00000 -0.00015 -0.00002 -0.00017 -0.00006 D16 -3.14157 0.00000 -0.00002 -0.00002 -0.00003 3.14158 D17 -0.00232 0.00000 0.00354 -0.00002 0.00352 0.00120 D18 3.13948 0.00000 0.00322 -0.00002 0.00321 -3.14049 D19 3.13900 0.00000 0.00396 -0.00002 0.00393 -3.14025 D20 -0.00238 0.00000 0.00364 -0.00002 0.00362 0.00124 D21 0.00011 0.00000 -0.00017 0.00000 -0.00017 -0.00006 D22 -3.14157 0.00000 -0.00003 0.00000 -0.00003 3.14158 D23 -3.14119 0.00000 -0.00060 0.00000 -0.00060 3.14139 D24 0.00031 0.00000 -0.00047 0.00001 -0.00046 -0.00016 D25 0.00016 0.00000 -0.00025 0.00000 -0.00025 -0.00009 D26 -3.14140 0.00000 -0.00030 0.00000 -0.00029 3.14149 D27 3.14154 0.00000 0.00008 0.00000 0.00008 -3.14157 D28 -0.00002 0.00000 0.00003 0.00000 0.00004 0.00001 D29 0.00098 0.00000 -0.00150 0.00001 -0.00149 -0.00051 D30 -3.14063 0.00000 -0.00147 0.00001 -0.00146 3.14109 D31 -3.14064 0.00000 -0.00146 0.00000 -0.00145 3.14109 D32 0.00093 0.00000 -0.00143 0.00000 -0.00142 -0.00049 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.012685 0.001800 NO RMS Displacement 0.003634 0.001200 NO Predicted change in Energy=-5.326603D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.016753 0.892178 -0.036539 2 6 0 -2.545429 0.813705 -0.033683 3 6 0 -1.797153 2.098185 0.018535 4 6 0 -2.591859 3.338196 0.060666 5 6 0 -3.938549 3.327257 0.054282 6 6 0 -4.672106 2.068000 0.004545 7 1 0 -4.551610 -0.056871 -0.073975 8 1 0 -2.030123 4.271605 0.097635 9 1 0 -4.523203 4.245103 0.085574 10 1 0 -5.759402 2.122975 0.002230 11 6 0 -1.934359 -0.382093 -0.077248 12 6 0 -0.454905 2.157448 0.028239 13 1 0 -0.861632 -0.506845 -0.077953 14 1 0 -2.466999 -1.320263 -0.115321 15 1 0 0.183281 1.286709 -0.000718 16 1 0 0.098488 3.083544 0.065956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473418 0.000000 3 C 2.526680 1.487459 0.000000 4 C 2.832450 2.526680 1.473418 0.000000 5 C 2.438027 2.875146 2.469306 1.346749 0.000000 6 C 1.346749 2.469306 2.875146 2.438027 1.458187 7 H 1.090031 2.187302 3.498551 3.922401 3.441601 8 H 3.922401 3.498552 2.187302 1.090031 2.129733 9 H 3.393156 3.962361 3.470606 2.133821 1.088688 10 H 2.133820 3.470606 3.962361 3.393156 2.183693 11 C 2.441677 1.343590 2.485915 3.780459 4.218217 12 C 3.780459 2.485915 1.343590 2.441678 3.674902 13 H 3.451633 2.140323 2.769601 4.218677 4.917849 14 H 2.702377 2.136969 3.486029 4.663454 4.877876 15 H 4.218676 2.769599 2.140323 3.451633 4.599602 16 H 4.663453 3.486029 2.136969 2.702377 4.044403 6 7 8 9 10 6 C 0.000000 7 H 2.129733 0.000000 8 H 3.441601 5.012290 0.000000 9 H 2.183693 4.305025 2.493250 0.000000 10 H 1.088688 2.493250 4.305025 2.457349 0.000000 11 C 3.674902 2.637382 4.657967 5.304674 4.573034 12 C 4.218216 4.657966 2.637383 4.573034 5.304673 13 H 4.599602 3.717315 4.922376 6.001237 5.559724 14 H 4.044403 2.437924 5.612950 5.936467 4.765462 15 H 4.917848 4.922375 3.717315 5.559724 6.001236 16 H 4.877875 5.612949 2.437925 4.765462 5.936466 11 12 13 14 15 11 C 0.000000 12 C 2.940949 0.000000 13 H 1.079956 2.697251 0.000000 14 H 1.079500 4.020399 1.800069 0.000000 15 H 2.697250 1.079956 2.077173 3.719331 0.000000 16 H 4.020399 1.079500 3.719332 5.099814 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 -0.690599 1.416225 -0.000968 2 6 0 0.620396 0.743729 0.000077 3 6 0 0.620395 -0.743730 -0.000079 4 6 0 -0.690601 -1.416225 0.000967 5 6 0 -1.848867 -0.729092 0.000651 6 6 0 -1.848866 0.729094 -0.000651 7 1 0 -0.675048 2.506145 -0.001914 8 1 0 -0.675051 -2.506144 0.001914 9 1 0 -2.816163 -1.228672 0.001335 10 1 0 -2.816161 1.228675 -0.001332 11 6 0 1.750475 1.470473 0.001277 12 6 0 1.750473 -1.470475 -0.001276 13 1 0 2.740311 1.038583 0.002271 14 1 0 1.762482 2.549906 0.001389 15 1 0 2.740310 -1.038585 -0.002264 16 1 0 1.762479 -2.549907 -0.001391 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180007 2.3557955 1.3601063 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 186.6671236105 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: "\\icnas3.cc.ic.ac.uk\ja1915\Xyleleneoptminimumexcercise3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872904796359E-01 A.U. after 9 cycles NFock= 8 Conv=0.31D-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 0.000001536 -0.000000942 0.000000022 2 6 -0.000000616 0.000002127 0.000000156 3 6 -0.000002110 -0.000000523 -0.000000354 4 6 0.000001366 -0.000000998 0.000000014 5 6 -0.000000806 -0.000000347 -0.000000006 6 6 -0.000000223 0.000001079 0.000000038 7 1 -0.000000216 -0.000000200 -0.000000004 8 1 0.000000076 0.000000271 0.000000064 9 1 -0.000000045 0.000000221 0.000000038 10 1 -0.000000215 -0.000000073 -0.000000022 11 6 -0.000000122 -0.000001523 -0.000000083 12 6 0.000001203 0.000000892 0.000000008 13 1 0.000000105 0.000000019 0.000000108 14 1 -0.000000018 0.000000124 -0.000000052 15 1 0.000000127 -0.000000114 0.000000076 16 1 -0.000000044 -0.000000015 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002127 RMS 0.000000689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001319 RMS 0.000000374 Search for a local minimum. Step number 26 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 16 17 18 19 20 21 22 23 24 25 26 DE= -6.67D-10 DEPred=-5.33D-10 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.52D-02 DXMaxT set to 2.42D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00001 0.00973 0.01097 0.01400 0.01788 Eigenvalues --- 0.02000 0.02043 0.02292 0.02533 0.02859 Eigenvalues --- 0.03042 0.03798 0.04246 0.07334 0.07753 Eigenvalues --- 0.09123 0.10257 0.10806 0.10862 0.10884 Eigenvalues --- 0.11033 0.12256 0.13925 0.15156 0.15472 Eigenvalues --- 0.15825 0.25604 0.25781 0.26039 0.26175 Eigenvalues --- 0.26845 0.27110 0.27515 0.27547 0.32623 Eigenvalues --- 0.37324 0.48947 0.51946 0.52949 0.66753 Eigenvalues --- 0.67593 0.69599 Eigenvalue 1 is 1.01D-05 Eigenvector: D12 D11 D10 D9 D2 1 -0.38475 -0.35639 -0.35634 -0.32798 0.26111 D19 D4 D20 D1 D17 1 0.25907 0.23964 0.23804 0.23349 0.23150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.26075235D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.69252 0.41244 -0.18959 0.09886 -0.01424 Iteration 1 RMS(Cart)= 0.00105340 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78436 0.00000 0.00000 0.00000 0.00000 2.78436 R2 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R3 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R4 2.81089 0.00000 0.00000 0.00000 0.00000 2.81089 R5 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R6 2.78436 0.00000 0.00000 0.00000 0.00000 2.78436 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R9 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R10 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R11 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R14 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R15 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A2 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A3 2.12050 0.00000 0.00000 0.00000 0.00000 2.12050 A4 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A5 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A6 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A7 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A8 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A9 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A10 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A11 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A12 2.12050 0.00000 0.00000 0.00000 0.00000 2.12050 A13 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A14 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A15 2.04753 0.00000 0.00000 0.00000 0.00000 2.04754 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A18 2.04753 0.00000 0.00000 0.00000 0.00000 2.04754 A19 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A20 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A23 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 0.00121 0.00000 -0.00102 0.00000 -0.00103 0.00018 D2 -3.14025 0.00000 -0.00115 0.00000 -0.00114 -3.14139 D3 -3.14049 0.00000 -0.00093 0.00000 -0.00093 -3.14143 D4 0.00124 0.00000 -0.00105 0.00000 -0.00105 0.00019 D5 -0.00009 0.00000 0.00008 0.00000 0.00008 -0.00001 D6 3.14149 0.00000 0.00009 0.00000 0.00009 3.14158 D7 -3.14157 0.00000 -0.00002 0.00000 -0.00002 -3.14159 D8 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D9 -0.00170 0.00000 0.00144 0.00000 0.00145 -0.00026 D10 3.13975 0.00000 0.00156 0.00000 0.00156 3.14131 D11 3.13975 0.00000 0.00157 0.00000 0.00157 3.14132 D12 -0.00199 0.00000 0.00169 0.00000 0.00169 -0.00030 D13 3.14138 0.00000 0.00018 0.00000 0.00018 3.14156 D14 -0.00016 0.00000 0.00014 0.00000 0.00014 -0.00002 D15 -0.00006 0.00000 0.00005 0.00000 0.00005 -0.00001 D16 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D17 0.00120 0.00000 -0.00102 0.00000 -0.00102 0.00018 D18 -3.14049 0.00000 -0.00093 0.00000 -0.00093 -3.14143 D19 -3.14025 0.00000 -0.00114 0.00000 -0.00114 -3.14139 D20 0.00124 0.00000 -0.00105 0.00000 -0.00105 0.00019 D21 -0.00006 0.00000 0.00005 0.00000 0.00005 -0.00001 D22 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D23 3.14139 0.00000 0.00017 0.00000 0.00017 3.14156 D24 -0.00016 0.00000 0.00013 0.00000 0.00013 -0.00002 D25 -0.00009 0.00000 0.00007 0.00000 0.00007 -0.00001 D26 3.14149 0.00000 0.00008 0.00000 0.00008 3.14158 D27 -3.14157 0.00000 -0.00002 0.00000 -0.00002 -3.14159 D28 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D29 -0.00051 0.00000 0.00043 0.00000 0.00044 -0.00008 D30 3.14109 0.00000 0.00043 0.00000 0.00043 3.14152 D31 3.14109 0.00000 0.00042 0.00000 0.00043 3.14152 D32 -0.00049 0.00000 0.00041 0.00000 0.00042 -0.00007 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.003682 0.001800 NO RMS Displacement 0.001053 0.001200 YES Predicted change in Energy=-1.872812D-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) 1.4734 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3467 -DE/DX = 0.0 ! ! R3 R(1,7) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4875 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3436 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4734 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3467 -DE/DX = 0.0 ! ! R9 R(4,8) 1.09 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4582 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,13) 1.08 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R15 R(12,15) 1.08 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1656 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.3389 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4956 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1562 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.099 -DE/DX = 0.0 ! ! A6 A(3,2,11) 122.7448 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1563 -DE/DX = 0.0 ! ! A8 A(2,3,12) 122.7447 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.099 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1655 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.3389 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4956 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6782 -DE/DX = 0.0 ! ! A14 A(4,5,9) 122.0067 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.3151 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6782 -DE/DX = 0.0 ! ! A17 A(1,6,10) 122.0067 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.3151 -DE/DX = 0.0 ! ! A19 A(2,11,13) 123.6825 -DE/DX = 0.0 ! ! A20 A(2,11,14) 123.382 -DE/DX = 0.0 ! ! A21 A(13,11,14) 112.9355 -DE/DX = 0.0 ! ! A22 A(3,12,15) 123.6824 -DE/DX = 0.0 ! ! A23 A(3,12,16) 123.382 -DE/DX = 0.0 ! ! A24 A(15,12,16) 112.9355 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0691 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -179.9229 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9371 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) 0.0709 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.005 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9943 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9985 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0007 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0975 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 179.8944 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 179.8942 -DE/DX = 0.0 ! ! D12 D(11,2,3,12) -0.1138 -DE/DX = 0.0 ! ! D13 D(1,2,11,13) 179.988 -DE/DX = 0.0 ! ! D14 D(1,2,11,14) -0.0093 -DE/DX = 0.0 ! ! D15 D(3,2,11,13) -0.0035 -DE/DX = 0.0 ! ! D16 D(3,2,11,14) 179.9992 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.069 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -179.937 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) -179.9231 -DE/DX = 0.0 ! ! D20 D(12,3,4,8) 0.0708 -DE/DX = 0.0 ! ! D21 D(2,3,12,15) -0.0033 -DE/DX = 0.0 ! ! D22 D(2,3,12,16) 179.9994 -DE/DX = 0.0 ! ! D23 D(4,3,12,15) 179.9885 -DE/DX = 0.0 ! ! D24 D(4,3,12,16) -0.0089 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.005 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) 179.9943 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) -179.9986 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) 0.0007 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0294 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 179.9713 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.9713 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.016753 0.892178 -0.036539 2 6 0 -2.545429 0.813705 -0.033683 3 6 0 -1.797153 2.098185 0.018535 4 6 0 -2.591859 3.338196 0.060666 5 6 0 -3.938549 3.327257 0.054282 6 6 0 -4.672106 2.068000 0.004545 7 1 0 -4.551610 -0.056871 -0.073975 8 1 0 -2.030123 4.271605 0.097635 9 1 0 -4.523203 4.245103 0.085574 10 1 0 -5.759402 2.122975 0.002230 11 6 0 -1.934359 -0.382093 -0.077248 12 6 0 -0.454905 2.157448 0.028239 13 1 0 -0.861632 -0.506845 -0.077953 14 1 0 -2.466999 -1.320263 -0.115321 15 1 0 0.183281 1.286709 -0.000718 16 1 0 0.098488 3.083544 0.065956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473418 0.000000 3 C 2.526680 1.487459 0.000000 4 C 2.832450 2.526680 1.473418 0.000000 5 C 2.438027 2.875146 2.469306 1.346749 0.000000 6 C 1.346749 2.469306 2.875146 2.438027 1.458187 7 H 1.090031 2.187302 3.498551 3.922401 3.441601 8 H 3.922401 3.498552 2.187302 1.090031 2.129733 9 H 3.393156 3.962361 3.470606 2.133821 1.088688 10 H 2.133820 3.470606 3.962361 3.393156 2.183693 11 C 2.441677 1.343590 2.485915 3.780459 4.218217 12 C 3.780459 2.485915 1.343590 2.441678 3.674902 13 H 3.451633 2.140323 2.769601 4.218677 4.917849 14 H 2.702377 2.136969 3.486029 4.663454 4.877876 15 H 4.218676 2.769599 2.140323 3.451633 4.599602 16 H 4.663453 3.486029 2.136969 2.702377 4.044403 6 7 8 9 10 6 C 0.000000 7 H 2.129733 0.000000 8 H 3.441601 5.012290 0.000000 9 H 2.183693 4.305025 2.493250 0.000000 10 H 1.088688 2.493250 4.305025 2.457349 0.000000 11 C 3.674902 2.637382 4.657967 5.304674 4.573034 12 C 4.218216 4.657966 2.637383 4.573034 5.304673 13 H 4.599602 3.717315 4.922376 6.001237 5.559724 14 H 4.044403 2.437924 5.612950 5.936467 4.765462 15 H 4.917848 4.922375 3.717315 5.559724 6.001236 16 H 4.877875 5.612949 2.437925 4.765462 5.936466 11 12 13 14 15 11 C 0.000000 12 C 2.940949 0.000000 13 H 1.079956 2.697251 0.000000 14 H 1.079500 4.020399 1.800069 0.000000 15 H 2.697250 1.079956 2.077173 3.719331 0.000000 16 H 4.020399 1.079500 3.719332 5.099814 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 -0.690599 1.416225 -0.000968 2 6 0 0.620396 0.743729 0.000077 3 6 0 0.620395 -0.743730 -0.000079 4 6 0 -0.690601 -1.416225 0.000967 5 6 0 -1.848867 -0.729092 0.000651 6 6 0 -1.848866 0.729094 -0.000651 7 1 0 -0.675048 2.506145 -0.001914 8 1 0 -0.675051 -2.506144 0.001914 9 1 0 -2.816163 -1.228672 0.001335 10 1 0 -2.816161 1.228675 -0.001332 11 6 0 1.750475 1.470473 0.001277 12 6 0 1.750473 -1.470475 -0.001276 13 1 0 2.740311 1.038583 0.002271 14 1 0 1.762482 2.549906 0.001389 15 1 0 2.740310 -1.038585 -0.002264 16 1 0 1.762479 -2.549907 -0.001391 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180007 2.3557955 1.3601063 ********************************************************************** 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 -0.83294 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 -0.39492 -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 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 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 4.169427 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937887 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169427 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138147 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138147 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849264 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 H 0.000000 0.000000 0.853872 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853872 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366011 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.366011 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.841795 0.000000 0.000000 0.000000 14 H 0.000000 0.843597 0.000000 0.000000 15 H 0.000000 0.000000 0.841795 0.000000 16 H 0.000000 0.000000 0.000000 0.843597 Mulliken charges: 1 1 C -0.169427 2 C 0.062113 3 C 0.062112 4 C -0.169427 5 C -0.138147 6 C -0.138147 7 H 0.150736 8 H 0.150736 9 H 0.146128 10 H 0.146128 11 C -0.366011 12 C -0.366011 13 H 0.158205 14 H 0.156403 15 H 0.158205 16 H 0.156403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018691 2 C 0.062113 3 C 0.062112 4 C -0.018691 5 C 0.007981 6 C 0.007981 11 C -0.051403 12 C -0.051403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866671236105D+02 E-N=-3.231312538821D+02 KE=-2.480824004718D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C8H8|JA1915|02-Nov-2017|0 ||# opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-4.0167530854,0.8921781171,-0.036538 9234|C,-2.5454289971,0.813704629,-0.0336832148|C,-1.7971526415,2.09818 46771,0.0185347153|C,-2.5918589399,3.33819593,0.0606659488|C,-3.938548 5025,3.3272571076,0.0542816688|C,-4.6721058635,2.0680002077,0.00454469 34|H,-4.5516103728,-0.0568707456,-0.0739754493|H,-2.0301227986,4.27160 54029,0.0976351568|H,-4.5232029141,4.245103009,0.0855741175|H,-5.75940 23328,2.1229747661,0.0022297065|C,-1.9343589298,-0.3820925308,-0.07724 75611|C,-0.4549049188,2.1574481619,0.0282393502|H,-0.8616323448,-0.506 845114,-0.0779526216|H,-2.4669988941,-1.3202634967,-0.1153208038|H,0.1 832810932,1.2867094398,-0.000717656|H,0.0984880625,3.0835437687,0.0659 556129||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=3.145e-00 9|RMSF=6.893e-007|Dipole=-0.0839321,0.0488357,0.0014526|PG=C01 [X(C8H8 )]||@ ONE THORN OF EXPERIENCE IS WORTH A WHOLE WILDERNESS OF WARNING.... LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 10 minutes 56.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 16:54:17 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Xyleleneoptminimumexcercise3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.0167530854,0.8921781171,-0.0365389234 C,0,-2.5454289971,0.813704629,-0.0336832148 C,0,-1.7971526415,2.0981846771,0.0185347153 C,0,-2.5918589399,3.33819593,0.0606659488 C,0,-3.9385485025,3.3272571076,0.0542816688 C,0,-4.6721058635,2.0680002077,0.0045446934 H,0,-4.5516103728,-0.0568707456,-0.0739754493 H,0,-2.0301227986,4.2716054029,0.0976351568 H,0,-4.5232029141,4.245103009,0.0855741175 H,0,-5.7594023328,2.1229747661,0.0022297065 C,0,-1.9343589298,-0.3820925308,-0.0772475611 C,0,-0.4549049188,2.1574481619,0.0282393502 H,0,-0.8616323448,-0.506845114,-0.0779526216 H,0,-2.4669988941,-1.3202634967,-0.1153208038 H,0,0.1832810932,1.2867094398,-0.000717656 H,0,0.0984880625,3.0835437687,0.0659556129 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4734 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3467 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4875 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3436 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4734 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3467 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.09 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4582 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.08 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.08 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.1656 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.3389 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.4956 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.1562 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.099 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 122.7448 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1563 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 122.7447 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.099 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.1655 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.3389 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.4956 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6782 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 122.0067 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.3151 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6782 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 122.0067 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.3151 calculate D2E/DX2 analytically ! ! A19 A(2,11,13) 123.6825 calculate D2E/DX2 analytically ! ! A20 A(2,11,14) 123.382 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 112.9355 calculate D2E/DX2 analytically ! ! A22 A(3,12,15) 123.6824 calculate D2E/DX2 analytically ! ! A23 A(3,12,16) 123.382 calculate D2E/DX2 analytically ! ! A24 A(15,12,16) 112.9355 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0691 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -179.9229 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9371 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) 0.0709 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.005 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9943 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9985 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0007 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0975 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 179.8944 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 179.8942 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,12) -0.1138 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,13) 179.988 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,14) -0.0093 calculate D2E/DX2 analytically ! ! D15 D(3,2,11,13) -0.0035 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,14) 179.9992 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.069 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) -179.937 calculate D2E/DX2 analytically ! ! D19 D(12,3,4,5) -179.9231 calculate D2E/DX2 analytically ! ! D20 D(12,3,4,8) 0.0708 calculate D2E/DX2 analytically ! ! D21 D(2,3,12,15) -0.0033 calculate D2E/DX2 analytically ! ! D22 D(2,3,12,16) 179.9994 calculate D2E/DX2 analytically ! ! D23 D(4,3,12,15) 179.9885 calculate D2E/DX2 analytically ! ! D24 D(4,3,12,16) -0.0089 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -0.005 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) 179.9943 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,6) -179.9986 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) 0.0007 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0294 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) 179.9713 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) 179.9713 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) -0.028 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.016753 0.892178 -0.036539 2 6 0 -2.545429 0.813705 -0.033683 3 6 0 -1.797153 2.098185 0.018535 4 6 0 -2.591859 3.338196 0.060666 5 6 0 -3.938549 3.327257 0.054282 6 6 0 -4.672106 2.068000 0.004545 7 1 0 -4.551610 -0.056871 -0.073975 8 1 0 -2.030123 4.271605 0.097635 9 1 0 -4.523203 4.245103 0.085574 10 1 0 -5.759402 2.122975 0.002230 11 6 0 -1.934359 -0.382093 -0.077248 12 6 0 -0.454905 2.157448 0.028239 13 1 0 -0.861632 -0.506845 -0.077953 14 1 0 -2.466999 -1.320263 -0.115321 15 1 0 0.183281 1.286709 -0.000718 16 1 0 0.098488 3.083544 0.065956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473418 0.000000 3 C 2.526680 1.487459 0.000000 4 C 2.832450 2.526680 1.473418 0.000000 5 C 2.438027 2.875146 2.469306 1.346749 0.000000 6 C 1.346749 2.469306 2.875146 2.438027 1.458187 7 H 1.090031 2.187302 3.498551 3.922401 3.441601 8 H 3.922401 3.498552 2.187302 1.090031 2.129733 9 H 3.393156 3.962361 3.470606 2.133821 1.088688 10 H 2.133820 3.470606 3.962361 3.393156 2.183693 11 C 2.441677 1.343590 2.485915 3.780459 4.218217 12 C 3.780459 2.485915 1.343590 2.441678 3.674902 13 H 3.451633 2.140323 2.769601 4.218677 4.917849 14 H 2.702377 2.136969 3.486029 4.663454 4.877876 15 H 4.218676 2.769599 2.140323 3.451633 4.599602 16 H 4.663453 3.486029 2.136969 2.702377 4.044403 6 7 8 9 10 6 C 0.000000 7 H 2.129733 0.000000 8 H 3.441601 5.012290 0.000000 9 H 2.183693 4.305025 2.493250 0.000000 10 H 1.088688 2.493250 4.305025 2.457349 0.000000 11 C 3.674902 2.637382 4.657967 5.304674 4.573034 12 C 4.218216 4.657966 2.637383 4.573034 5.304673 13 H 4.599602 3.717315 4.922376 6.001237 5.559724 14 H 4.044403 2.437924 5.612950 5.936467 4.765462 15 H 4.917848 4.922375 3.717315 5.559724 6.001236 16 H 4.877875 5.612949 2.437925 4.765462 5.936466 11 12 13 14 15 11 C 0.000000 12 C 2.940949 0.000000 13 H 1.079956 2.697251 0.000000 14 H 1.079500 4.020399 1.800069 0.000000 15 H 2.697250 1.079956 2.077173 3.719331 0.000000 16 H 4.020399 1.079500 3.719332 5.099814 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 -0.690599 1.416225 -0.000968 2 6 0 0.620396 0.743729 0.000077 3 6 0 0.620395 -0.743730 -0.000079 4 6 0 -0.690601 -1.416225 0.000967 5 6 0 -1.848867 -0.729092 0.000651 6 6 0 -1.848866 0.729094 -0.000651 7 1 0 -0.675048 2.506145 -0.001914 8 1 0 -0.675051 -2.506144 0.001914 9 1 0 -2.816163 -1.228672 0.001335 10 1 0 -2.816161 1.228675 -0.001332 11 6 0 1.750475 1.470473 0.001277 12 6 0 1.750473 -1.470475 -0.001276 13 1 0 2.740311 1.038583 0.002271 14 1 0 1.762482 2.549906 0.001389 15 1 0 2.740310 -1.038585 -0.002264 16 1 0 1.762479 -2.549907 -0.001391 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180007 2.3557955 1.3601063 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 186.6671236105 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: "\\icnas3.cc.ic.ac.uk\ja1915\Xyleleneoptminimumexcercise3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872904796358E-01 A.U. after 2 cycles NFock= 1 Conv=0.53D-09 -V/T= 1.0035 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -0.83294 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 -0.39492 -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 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 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 4.169427 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937887 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169427 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138147 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138147 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849264 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 H 0.000000 0.000000 0.853872 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853872 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366011 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.366011 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.841795 0.000000 0.000000 0.000000 14 H 0.000000 0.843597 0.000000 0.000000 15 H 0.000000 0.000000 0.841795 0.000000 16 H 0.000000 0.000000 0.000000 0.843597 Mulliken charges: 1 1 C -0.169427 2 C 0.062113 3 C 0.062112 4 C -0.169427 5 C -0.138147 6 C -0.138147 7 H 0.150736 8 H 0.150736 9 H 0.146128 10 H 0.146128 11 C -0.366011 12 C -0.366011 13 H 0.158205 14 H 0.156403 15 H 0.158205 16 H 0.156403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018691 2 C 0.062113 3 C 0.062112 4 C -0.018691 5 C 0.007981 6 C 0.007981 11 C -0.051403 12 C -0.051403 APT charges: 1 1 C -0.193723 2 C 0.072242 3 C 0.072241 4 C -0.193723 5 C -0.153134 6 C -0.153134 7 H 0.172882 8 H 0.172882 9 H 0.178364 10 H 0.178364 11 C -0.463329 12 C -0.463329 13 H 0.165543 14 H 0.221132 15 H 0.165543 16 H 0.221132 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020842 2 C 0.072242 3 C 0.072241 4 C -0.020841 5 C 0.025230 6 C 0.025230 11 C -0.076654 12 C -0.076653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866671236105D+02 E-N=-3.231312538847D+02 KE=-2.480824004721D+01 Exact polarizability: 107.319 0.000 101.900 0.000 0.025 13.023 Approx polarizability: 84.768 0.000 65.481 0.000 0.008 8.422 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.9977 -0.1909 -0.0039 0.3945 1.9477 2.1347 Low frequencies --- 5.6953 194.4178 337.1285 Diagonal vibrational polarizability: 2.6909273 2.6604415 10.8006753 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 5.6938 194.4178 337.1285 Red. masses -- 3.1294 3.1732 2.5155 Frc consts -- 0.0001 0.0707 0.1685 IR Inten -- 0.0000 0.8177 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 -0.03 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 4 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 0.03 0.00 5 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 7 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 -0.03 0.00 8 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 0.03 0.00 9 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 10 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 0.01 0.00 11 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 12 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 13 1 0.00 0.00 0.41 0.00 0.00 -0.28 0.01 0.49 0.00 14 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 15 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 16 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.2904 410.9454 419.8422 Red. masses -- 2.0942 2.2754 2.9206 Frc consts -- 0.1841 0.2264 0.3033 IR Inten -- 0.0000 9.3248 2.1015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 2 6 0.00 0.00 0.10 0.00 0.00 0.20 0.02 0.19 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 -0.02 0.19 0.00 4 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.07 0.02 0.00 5 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.00 0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 8 1 0.00 0.00 -0.10 0.00 0.00 -0.45 0.22 0.02 0.00 9 1 0.00 0.00 0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 10 1 0.00 0.00 -0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 11 6 0.00 0.00 -0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 12 6 0.00 0.00 0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 13 1 0.00 0.00 -0.30 0.00 0.00 0.13 0.06 -0.32 0.00 14 1 0.00 0.00 0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 15 1 0.00 0.00 0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 16 1 0.00 0.00 -0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 7 8 9 A A A Frequencies -- 473.5213 553.9543 576.4540 Red. masses -- 4.7292 6.8549 1.0732 Frc consts -- 0.6248 1.2394 0.2101 IR Inten -- 0.4048 0.8629 12.3125 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 0.02 2 6 0.19 0.01 0.00 -0.17 0.02 0.00 0.00 0.00 -0.05 3 6 -0.19 0.01 0.00 -0.17 -0.02 0.00 0.00 0.00 -0.05 4 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 0.02 5 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 -0.01 6 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 -0.01 7 1 0.08 -0.11 0.00 0.04 0.33 0.00 0.00 0.00 0.25 8 1 -0.08 -0.11 0.00 0.04 -0.33 0.00 0.00 0.00 0.25 9 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 0.11 10 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 0.11 11 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 0.01 12 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 0.01 13 1 0.20 0.40 0.00 -0.17 -0.03 0.00 0.00 0.00 0.48 14 1 -0.13 0.18 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.43 15 1 -0.20 0.40 0.00 -0.17 0.03 0.00 0.00 0.00 0.48 16 1 0.13 0.18 0.00 -0.16 0.02 0.00 0.00 0.00 -0.43 10 11 12 A A A Frequencies -- 594.9841 707.7350 805.4827 Red. masses -- 1.1189 2.6659 1.2631 Frc consts -- 0.2334 0.7868 0.4828 IR Inten -- 0.0000 0.0000 73.0277 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.07 2 6 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 0.00 -0.06 3 6 0.00 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 4 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.07 5 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.05 6 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.05 7 1 0.00 0.00 0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 8 1 0.00 0.00 -0.20 0.00 0.00 0.48 0.00 0.00 -0.32 9 1 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 10 1 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 -0.60 11 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.48 0.00 0.00 0.08 0.00 0.00 0.16 14 1 0.00 0.00 -0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 15 1 0.00 0.00 -0.48 0.00 0.00 -0.08 0.00 0.00 0.16 16 1 0.00 0.00 0.45 0.00 0.00 0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.6028 836.6603 895.7784 Red. masses -- 5.9969 3.4511 1.5249 Frc consts -- 2.3619 1.4233 0.7209 IR Inten -- 1.9309 0.7519 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.23 0.00 -0.12 0.16 0.00 0.00 0.00 0.10 2 6 0.13 -0.01 0.00 0.05 0.16 0.00 0.00 0.00 -0.08 3 6 -0.13 -0.01 0.00 0.05 -0.16 0.00 0.00 0.00 0.08 4 6 0.07 -0.23 0.00 -0.12 -0.16 0.00 0.00 0.00 -0.10 5 6 0.31 0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.08 6 6 -0.31 0.17 0.00 -0.06 0.02 0.00 0.00 0.00 0.08 7 1 0.09 -0.21 0.00 -0.26 0.15 0.00 0.00 0.00 -0.56 8 1 -0.09 -0.21 0.00 -0.26 -0.15 0.00 0.00 0.00 0.56 9 1 0.34 0.05 0.00 -0.14 0.11 0.00 0.00 0.00 0.39 10 1 -0.34 0.05 0.00 -0.14 -0.11 0.00 0.00 0.00 -0.39 11 6 0.15 0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 12 6 -0.15 0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 13 1 0.22 0.23 0.00 0.03 -0.11 0.00 0.00 0.00 0.10 14 1 0.02 0.07 0.00 0.49 0.13 0.00 0.00 0.00 0.06 15 1 -0.22 0.23 0.00 0.03 0.11 0.00 0.00 0.00 -0.10 16 1 -0.02 0.07 0.00 0.49 -0.13 0.00 0.00 0.00 -0.06 16 17 18 A A A Frequencies -- 951.4847 954.1780 958.9111 Red. masses -- 1.5681 1.5648 1.4495 Frc consts -- 0.8364 0.8394 0.7853 IR Inten -- 5.9324 2.6769 0.0356 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.00 -0.05 0.10 0.00 0.00 0.00 -0.11 2 6 -0.03 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 0.02 3 6 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 0.02 4 6 0.05 0.08 0.00 0.05 0.10 0.00 0.00 0.00 -0.11 5 6 0.04 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 6 6 0.04 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 7 1 0.05 -0.07 0.00 -0.11 0.08 0.00 0.00 0.00 0.54 8 1 0.05 0.07 0.00 0.11 0.08 0.00 0.00 0.00 0.54 9 1 0.08 -0.05 0.00 0.08 -0.17 0.00 0.00 0.00 -0.42 10 1 0.08 0.05 0.00 -0.08 -0.17 0.00 0.00 0.00 -0.42 11 6 -0.09 0.08 0.00 0.07 -0.08 0.00 0.00 0.00 0.01 12 6 -0.09 -0.08 0.00 -0.07 -0.08 0.00 0.00 0.00 0.01 13 1 -0.27 -0.45 0.00 0.25 0.42 0.00 0.00 0.00 -0.10 14 1 0.43 0.04 0.00 -0.43 -0.04 0.00 0.00 0.00 -0.02 15 1 -0.27 0.45 0.00 -0.25 0.42 0.00 0.00 0.00 -0.10 16 1 0.43 -0.04 0.00 0.43 -0.04 0.00 0.00 0.00 -0.02 19 20 21 A A A Frequencies -- 983.7635 1029.2097 1036.7981 Red. masses -- 1.6672 1.3926 1.3614 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0001 187.9477 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 3 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.04 4 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 5 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.37 0.00 0.00 -0.06 0.00 0.00 0.07 8 1 0.00 0.00 -0.37 0.00 0.00 0.06 0.00 0.00 0.07 9 1 0.00 0.00 0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 10 1 0.00 0.00 -0.57 0.00 0.00 0.02 0.00 0.00 -0.01 11 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 13 1 0.00 0.00 -0.07 0.00 0.00 -0.49 0.00 0.00 0.49 14 1 0.00 0.00 -0.05 0.00 0.00 -0.49 0.00 0.00 0.49 15 1 0.00 0.00 0.07 0.00 0.00 0.49 0.00 0.00 0.49 16 1 0.00 0.00 0.05 0.00 0.00 0.49 0.00 0.00 0.49 22 23 24 A A A Frequencies -- 1099.1351 1163.6163 1194.5548 Red. masses -- 1.8781 1.4190 1.0639 Frc consts -- 1.3368 1.1320 0.8944 IR Inten -- 3.3482 16.1382 3.3856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 2 6 -0.01 0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 3 6 -0.01 -0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 4 6 -0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 5 6 0.09 0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.09 -0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.58 -0.06 0.00 -0.31 -0.05 0.00 0.30 -0.01 0.00 8 1 -0.58 0.06 0.00 0.31 -0.05 0.00 0.30 0.01 0.00 9 1 -0.03 0.34 0.00 -0.26 0.50 0.00 -0.29 0.56 0.00 10 1 -0.03 -0.34 0.00 0.26 0.50 0.00 -0.29 -0.56 0.00 11 6 0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 12 6 0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 13 1 0.03 0.04 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 14 1 -0.07 -0.01 0.00 -0.23 -0.03 0.00 0.04 0.00 0.00 15 1 0.03 -0.04 0.00 -0.04 0.08 0.00 -0.02 0.04 0.00 16 1 -0.07 0.01 0.00 0.23 -0.03 0.00 0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1268.0680 1314.9762 1330.1118 Red. masses -- 1.3564 1.2502 1.1721 Frc consts -- 1.2850 1.2737 1.2217 IR Inten -- 0.0114 7.3999 33.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.07 -0.04 0.00 -0.02 -0.02 0.00 2 6 0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 0.02 0.00 3 6 -0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 -0.02 0.00 4 6 0.01 0.03 0.00 -0.07 -0.04 0.00 -0.02 0.02 0.00 5 6 0.00 0.02 0.00 -0.01 0.05 0.00 0.02 0.05 0.00 6 6 0.00 0.02 0.00 0.01 0.05 0.00 0.02 -0.05 0.00 7 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 0.21 -0.02 0.00 8 1 0.67 0.04 0.00 0.16 -0.02 0.00 0.21 0.02 0.00 9 1 0.00 0.04 0.00 0.17 -0.33 0.00 0.06 -0.04 0.00 10 1 0.00 0.04 0.00 -0.17 -0.33 0.00 0.06 0.04 0.00 11 6 -0.01 0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 12 6 0.01 0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 13 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 0.18 0.46 0.00 14 1 0.14 0.02 0.00 -0.43 0.01 0.00 0.44 -0.02 0.00 15 1 0.04 -0.08 0.00 0.14 -0.34 0.00 0.18 -0.46 0.00 16 1 -0.14 0.02 0.00 0.43 0.01 0.00 0.44 0.02 0.00 28 29 30 A A A Frequencies -- 1354.6437 1378.1296 1414.9174 Red. masses -- 1.5153 1.7720 6.0123 Frc consts -- 1.6384 1.9829 7.0917 IR Inten -- 2.0689 4.0724 23.3426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.00 2 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 3 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 4 6 0.08 0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.00 5 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 6 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 7 1 0.20 0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 8 1 -0.20 0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 9 1 -0.15 0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 10 1 0.15 0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 11 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 12 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 13 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 14 1 -0.34 0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 15 1 0.15 -0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 16 1 0.34 0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 31 32 33 A A A Frequencies -- 1715.7631 1748.5802 1748.6625 Red. masses -- 10.1087 9.7326 9.4671 Frc consts -- 17.5331 17.5328 17.0561 IR Inten -- 0.3035 1.3475 0.8830 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.18 0.00 0.07 0.07 0.00 0.22 0.11 0.00 2 6 -0.14 -0.08 0.00 0.36 0.30 0.00 0.32 0.18 0.00 3 6 -0.14 0.08 0.00 0.36 -0.31 0.00 -0.32 0.18 0.00 4 6 0.40 -0.18 0.00 0.07 -0.07 0.00 -0.22 0.11 0.00 5 6 -0.31 0.30 0.00 -0.11 0.11 0.00 0.25 -0.14 0.00 6 6 -0.31 -0.30 0.00 -0.11 -0.11 0.00 -0.25 -0.14 0.00 7 1 -0.04 0.16 0.00 0.11 0.07 0.00 0.04 0.11 0.00 8 1 -0.04 -0.16 0.00 0.11 -0.07 0.00 -0.04 0.11 0.00 9 1 -0.22 0.05 0.00 -0.08 0.00 0.00 0.04 0.19 0.00 10 1 -0.22 -0.05 0.00 -0.08 0.00 0.00 -0.04 0.19 0.00 11 6 0.07 0.06 0.00 -0.31 -0.21 0.00 -0.28 -0.17 0.00 12 6 0.07 -0.06 0.00 -0.31 0.21 0.00 0.28 -0.17 0.00 13 1 0.03 -0.01 0.00 -0.18 0.09 0.00 -0.16 0.09 0.00 14 1 0.01 0.06 0.00 -0.02 -0.19 0.00 0.03 -0.17 0.00 15 1 0.03 0.01 0.00 -0.18 -0.09 0.00 0.16 0.09 0.00 16 1 0.01 -0.06 0.00 -0.02 0.19 0.00 -0.03 -0.17 0.00 34 35 36 A A A Frequencies -- 1766.0173 2726.9567 2727.0296 Red. masses -- 9.7945 1.0956 1.0941 Frc consts -- 17.9979 4.8004 4.7941 IR Inten -- 0.0367 42.8989 37.5988 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 -0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.35 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 0.15 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 8 1 0.10 0.15 0.00 0.00 0.07 0.00 0.00 0.09 0.00 9 1 0.03 0.20 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 10 1 -0.04 0.20 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 11 6 0.19 0.12 0.00 0.04 -0.05 0.00 -0.04 0.05 0.00 12 6 -0.19 0.12 0.00 0.04 0.05 0.00 0.04 0.05 0.00 13 1 0.10 -0.04 0.00 -0.50 0.18 0.00 0.49 -0.18 0.00 14 1 -0.02 0.12 0.00 0.04 0.46 0.00 -0.04 -0.46 0.00 15 1 -0.10 -0.04 0.00 -0.49 -0.17 0.00 -0.49 -0.18 0.00 16 1 0.02 0.12 0.00 0.04 -0.46 0.00 0.04 -0.47 0.00 37 38 39 A A A Frequencies -- 2744.9825 2748.5980 2755.6127 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.4821 39.1607 98.3462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 5 6 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.04 -0.02 0.00 6 6 -0.03 0.01 0.00 -0.03 0.01 0.00 0.04 -0.02 0.00 7 1 0.01 0.54 0.00 0.01 0.60 0.00 0.01 0.44 0.00 8 1 -0.01 0.54 0.00 0.01 -0.60 0.00 -0.01 0.44 0.00 9 1 -0.40 -0.20 0.00 0.32 0.16 0.00 0.49 0.25 0.00 10 1 0.40 -0.20 0.00 0.32 -0.16 0.00 -0.49 0.25 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 0.02 0.00 -0.06 0.02 0.00 -0.05 0.02 0.00 14 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 15 1 0.06 0.02 0.00 -0.06 -0.02 0.00 0.05 0.02 0.00 16 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 2764.4306 2781.9087 2788.6721 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8076 4.8319 IR Inten -- 190.3999 238.8401 115.2972 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 -0.01 -0.35 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 8 1 -0.01 0.35 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 9 1 0.54 0.27 0.00 -0.03 -0.02 0.00 -0.06 -0.03 0.00 10 1 0.54 -0.27 0.00 0.03 -0.02 0.00 -0.06 0.03 0.00 11 6 -0.01 0.00 0.00 0.04 0.03 0.00 -0.04 -0.03 0.00 12 6 -0.01 0.00 0.00 -0.04 0.03 0.00 -0.04 0.03 0.00 13 1 0.07 -0.03 0.00 -0.43 0.19 0.00 0.42 -0.18 0.00 14 1 0.00 0.06 0.00 -0.01 -0.52 0.00 0.01 0.53 0.00 15 1 0.07 0.03 0.00 0.43 0.19 0.00 0.42 0.18 0.00 16 1 0.00 -0.06 0.00 0.01 -0.52 0.00 0.01 -0.53 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.82686 766.085681326.91185 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11306 0.06527 Rotational constants (GHZ): 3.21800 2.35580 1.36011 Zero-point vibrational energy 325780.2 (Joules/Mol) 77.86335 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.19 279.72 485.05 555.79 591.26 (Kelvin) 604.06 681.29 797.02 829.39 856.05 1018.27 1158.91 1176.35 1203.77 1288.82 1368.97 1372.85 1379.66 1415.41 1480.80 1491.72 1581.41 1674.18 1718.70 1824.46 1891.96 1913.73 1949.03 1982.82 2035.75 2468.60 2515.81 2515.93 2540.90 3923.48 3923.58 3949.41 3954.61 3964.71 3977.39 4002.54 4012.27 Zero-point correction= 0.124083 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090739 Sum of electronic and zero-point Energies= 0.211374 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178029 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.505 87.182 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.544 19.510 Vibration 1 0.593 1.987 9.130 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.446 0.923 Vibration 6 0.783 1.427 0.893 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.183346D-41 -41.736727 -96.102367 Total V=0 0.217487D+16 15.337434 35.315746 Vib (Bot) 0.162575D-54 -54.788945 -126.156209 Vib (Bot) 1 0.363936D+02 1.561025 3.594392 Vib (Bot) 2 0.102776D+01 0.011893 0.027385 Vib (Bot) 3 0.551781D+00 -0.258233 -0.594604 Vib (Bot) 4 0.465987D+00 -0.331626 -0.763597 Vib (Bot) 5 0.430220D+00 -0.366309 -0.843458 Vib (Bot) 6 0.418278D+00 -0.378535 -0.871610 Vib (Bot) 7 0.355154D+00 -0.449583 -1.035203 Vib (Bot) 8 0.282219D+00 -0.549414 -1.265073 Vib (Bot) 9 0.265282D+00 -0.576292 -1.326961 Vib (Bot) 10 0.252258D+00 -0.598155 -1.377302 Vib (V=0) 0.192848D+03 2.285216 5.261904 Vib (V=0) 1 0.368970D+02 1.566991 3.608130 Vib (V=0) 2 0.164293D+01 0.215620 0.496483 Vib (V=0) 3 0.124462D+01 0.095037 0.218832 Vib (V=0) 4 0.118348D+01 0.073161 0.168459 Vib (V=0) 5 0.115961D+01 0.064313 0.148086 Vib (V=0) 6 0.115189D+01 0.061410 0.141401 Vib (V=0) 7 0.111330D+01 0.046611 0.107327 Vib (V=0) 8 0.107415D+01 0.031065 0.071529 Vib (V=0) 9 0.106602D+01 0.027764 0.063929 Vib (V=0) 10 0.106003D+01 0.025318 0.058298 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270284D+06 5.431821 12.507229 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001536 -0.000000942 0.000000022 2 6 -0.000000616 0.000002127 0.000000156 3 6 -0.000002109 -0.000000522 -0.000000354 4 6 0.000001366 -0.000000997 0.000000015 5 6 -0.000000805 -0.000000347 -0.000000006 6 6 -0.000000223 0.000001079 0.000000037 7 1 -0.000000216 -0.000000200 -0.000000004 8 1 0.000000076 0.000000271 0.000000065 9 1 -0.000000045 0.000000221 0.000000038 10 1 -0.000000215 -0.000000073 -0.000000022 11 6 -0.000000122 -0.000001522 -0.000000085 12 6 0.000001203 0.000000891 0.000000010 13 1 0.000000105 0.000000020 0.000000109 14 1 -0.000000018 0.000000123 -0.000000053 15 1 0.000000127 -0.000000114 0.000000075 16 1 -0.000000044 -0.000000015 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002127 RMS 0.000000689 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001319 RMS 0.000000374 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10591 0.10775 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15351 0.16556 Eigenvalues --- 0.18515 0.26236 0.26377 0.26901 0.26946 Eigenvalues --- 0.27529 0.27962 0.28032 0.28087 0.37884 Eigenvalues --- 0.38725 0.39902 0.42610 0.66343 0.71791 Eigenvalues --- 0.75016 0.76602 Angle between quadratic step and forces= 88.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00102294 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78436 0.00000 0.00000 0.00000 0.00000 2.78435 R2 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R3 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R4 2.81089 0.00000 0.00000 0.00000 0.00000 2.81089 R5 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R6 2.78436 0.00000 0.00000 0.00000 0.00000 2.78435 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R9 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R10 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R11 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R14 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R15 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A2 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A3 2.12050 0.00000 0.00000 0.00000 0.00000 2.12050 A4 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A5 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A6 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A7 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A8 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A9 2.09612 0.00000 0.00000 -0.00001 0.00000 2.09612 A10 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A11 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A12 2.12050 0.00000 0.00000 0.00000 0.00000 2.12050 A13 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A14 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A15 2.04753 0.00000 0.00000 0.00000 0.00000 2.04754 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A18 2.04753 0.00000 0.00000 0.00000 0.00000 2.04754 A19 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A20 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A23 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 0.00121 0.00000 0.00000 -0.00099 -0.00099 0.00021 D2 -3.14025 0.00000 0.00000 -0.00111 -0.00111 -3.14136 D3 -3.14049 0.00000 0.00000 -0.00091 -0.00091 -3.14140 D4 0.00124 0.00000 0.00000 -0.00102 -0.00102 0.00022 D5 -0.00009 0.00000 0.00000 0.00007 0.00007 -0.00002 D6 3.14149 0.00000 0.00000 0.00008 0.00008 3.14158 D7 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 -0.00170 0.00000 0.00000 0.00140 0.00140 -0.00030 D10 3.13975 0.00000 0.00000 0.00152 0.00152 3.14127 D11 3.13975 0.00000 0.00000 0.00152 0.00152 3.14127 D12 -0.00199 0.00000 0.00000 0.00164 0.00164 -0.00035 D13 3.14138 0.00000 0.00000 0.00017 0.00017 3.14156 D14 -0.00016 0.00000 0.00000 0.00013 0.00013 -0.00003 D15 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D16 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D17 0.00120 0.00000 0.00000 -0.00099 -0.00099 0.00021 D18 -3.14049 0.00000 0.00000 -0.00091 -0.00091 -3.14140 D19 -3.14025 0.00000 0.00000 -0.00111 -0.00111 -3.14136 D20 0.00124 0.00000 0.00000 -0.00102 -0.00102 0.00022 D21 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D22 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D23 3.14139 0.00000 0.00000 0.00017 0.00017 3.14156 D24 -0.00016 0.00000 0.00000 0.00013 0.00013 -0.00003 D25 -0.00009 0.00000 0.00000 0.00007 0.00007 -0.00002 D26 3.14149 0.00000 0.00000 0.00008 0.00008 3.14158 D27 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 -0.00051 0.00000 0.00000 0.00042 0.00042 -0.00009 D30 3.14109 0.00000 0.00000 0.00041 0.00041 3.14151 D31 3.14109 0.00000 0.00000 0.00041 0.00041 3.14151 D32 -0.00049 0.00000 0.00000 0.00040 0.00040 -0.00009 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.003573 0.001800 NO RMS Displacement 0.001023 0.001200 YES Predicted change in Energy=-1.626133D-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) 1.4734 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3467 -DE/DX = 0.0 ! ! R3 R(1,7) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4875 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3436 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4734 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3467 -DE/DX = 0.0 ! ! R9 R(4,8) 1.09 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4582 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,13) 1.08 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R15 R(12,15) 1.08 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1656 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.3389 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4956 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1562 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.099 -DE/DX = 0.0 ! ! A6 A(3,2,11) 122.7448 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1563 -DE/DX = 0.0 ! ! A8 A(2,3,12) 122.7447 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.099 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1655 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.3389 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4956 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6782 -DE/DX = 0.0 ! ! A14 A(4,5,9) 122.0067 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.3151 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6782 -DE/DX = 0.0 ! ! A17 A(1,6,10) 122.0067 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.3151 -DE/DX = 0.0 ! ! A19 A(2,11,13) 123.6825 -DE/DX = 0.0 ! ! A20 A(2,11,14) 123.382 -DE/DX = 0.0 ! ! A21 A(13,11,14) 112.9355 -DE/DX = 0.0 ! ! A22 A(3,12,15) 123.6824 -DE/DX = 0.0 ! ! A23 A(3,12,16) 123.382 -DE/DX = 0.0 ! ! A24 A(15,12,16) 112.9355 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0691 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -179.9229 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9371 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) 0.0709 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.005 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9943 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9985 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0007 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0975 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 179.8944 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 179.8942 -DE/DX = 0.0 ! ! D12 D(11,2,3,12) -0.1138 -DE/DX = 0.0 ! ! D13 D(1,2,11,13) 179.988 -DE/DX = 0.0 ! ! D14 D(1,2,11,14) -0.0093 -DE/DX = 0.0 ! ! D15 D(3,2,11,13) -0.0035 -DE/DX = 0.0 ! ! D16 D(3,2,11,14) 179.9992 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.069 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -179.937 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) -179.9231 -DE/DX = 0.0 ! ! D20 D(12,3,4,8) 0.0708 -DE/DX = 0.0 ! ! D21 D(2,3,12,15) -0.0033 -DE/DX = 0.0 ! ! D22 D(2,3,12,16) 179.9994 -DE/DX = 0.0 ! ! D23 D(4,3,12,15) 179.9885 -DE/DX = 0.0 ! ! D24 D(4,3,12,16) -0.0089 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.005 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) 179.9943 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) -179.9986 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) 0.0007 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0294 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 179.9713 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.9713 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C8H8|JA1915|02-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-4.0167530854,0.8921781171,-0.0365389234|C,-2.54 54289971,0.813704629,-0.0336832148|C,-1.7971526415,2.0981846771,0.0185 347153|C,-2.5918589399,3.33819593,0.0606659488|C,-3.9385485025,3.32725 71076,0.0542816688|C,-4.6721058635,2.0680002077,0.0045446934|H,-4.5516 103728,-0.0568707456,-0.0739754493|H,-2.0301227986,4.2716054029,0.0976 351568|H,-4.5232029141,4.245103009,0.0855741175|H,-5.7594023328,2.1229 747661,0.0022297065|C,-1.9343589298,-0.3820925308,-0.0772475611|C,-0.4 549049188,2.1574481619,0.0282393502|H,-0.8616323448,-0.506845114,-0.07 79526216|H,-2.4669988941,-1.3202634967,-0.1153208038|H,0.1832810932,1. 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WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 16:54:35 2017.