Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8672. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New f older\xylylene_OPT_PM6.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.84375 0.59375 0. C -0.44859 0.59375 0. C 0.24895 1.8015 0. C -0.44871 3.01001 -0.0012 C -1.84353 3.00993 -0.00168 C -2.54113 1.80173 -0.00068 H -2.39351 -0.35857 0.00045 H 0.10149 3.96215 -0.00126 H -2.39365 3.96221 -0.00263 H -3.64074 1.80191 -0.00086 C 0.22862 -0.58011 0.00162 H 1.29861 -0.58471 0.00035 H -0.30853 -1.50552 0.00418 C 1.60415 1.8016 0.00078 H 2.14275 2.72616 -0.00036 H 2.13738 0.87393 0.00255 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) 1.3552 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3954 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3552 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(11,12) 1.07 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 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(2,3,14) 120.0128 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 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(2,11,12) 120.2269 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 119.8865 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 119.8865 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 120.2269 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 119.8865 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 119.8865 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(1,2,3,14) 179.9619 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) -179.9777 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,14) 0.041 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) 179.921 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) -0.079 calculate D2E/DX2 analytically ! ! D15 D(3,2,11,12) -0.1581 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,13) 179.8419 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(14,3,4,5) -179.9846 calculate D2E/DX2 analytically ! ! D20 D(14,3,4,8) -0.0151 calculate D2E/DX2 analytically ! ! D21 D(2,3,14,15) 179.9291 calculate D2E/DX2 analytically ! ! D22 D(2,3,14,16) -0.0709 calculate D2E/DX2 analytically ! ! D23 D(4,3,14,15) -0.0522 calculate D2E/DX2 analytically ! ! D24 D(4,3,14,16) 179.9478 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 -1.843750 0.593750 0.000000 2 6 0 -0.448590 0.593750 0.000000 3 6 0 0.248948 1.801501 0.000000 4 6 0 -0.448706 3.010010 -0.001199 5 6 0 -1.843531 3.009932 -0.001678 6 6 0 -2.541132 1.801726 -0.000682 7 1 0 -2.393509 -0.358567 0.000450 8 1 0 0.101494 3.962153 -0.001258 9 1 0 -2.393653 3.962213 -0.002631 10 1 0 -3.640736 1.801909 -0.000862 11 6 0 0.228616 -0.580114 0.001621 12 1 0 1.298605 -0.584713 0.000352 13 1 0 -0.308528 -1.505516 0.004177 14 6 0 1.604148 1.801600 0.000781 15 1 0 2.142747 2.726158 -0.000360 16 1 0 2.137378 0.873935 0.002546 --------------------------------------------------------------------- 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 2.381735 1.355200 2.381702 3.653459 4.145146 12 H 3.356065 2.107479 2.606875 3.996891 4.774359 13 H 2.600739 2.103938 3.353679 4.517705 4.769229 14 C 3.653341 2.381729 1.355200 2.382114 3.653295 15 H 4.520987 3.355920 2.107479 2.606953 3.996366 16 H 3.990976 2.601104 2.103938 3.354201 4.517758 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 3.653036 2.631468 4.544046 5.244907 4.543779 12 H 4.520916 3.699034 4.701816 5.857245 5.485714 13 H 3.990288 2.379633 5.483024 5.851825 4.694965 14 C 4.145280 4.543961 2.631723 4.544301 5.244884 15 H 4.774233 5.485723 2.386294 4.701783 5.856869 16 H 4.769619 4.695530 3.698909 5.483405 5.852158 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 2.750390 2.405794 3.820387 0.000000 15 H 3.820385 3.416789 4.890383 1.070000 0.000000 16 H 2.399506 1.682616 3.412367 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636496 -1.394891 -0.000096 2 6 0 0.571686 -0.697203 -0.000590 3 6 0 0.571771 0.697509 0.000003 4 6 0 -0.636732 1.395173 -0.000108 5 6 0 -1.844585 0.697585 -0.000093 6 6 0 -1.844497 -0.697553 0.000310 7 1 0 -0.636344 -2.494502 -0.000113 8 1 0 -0.636415 2.494853 0.000301 9 1 0 -2.797195 1.247139 -0.000188 10 1 0 -2.796824 -1.247281 0.000519 11 6 0 1.745157 -1.375091 -0.000026 12 1 0 2.674046 -0.843996 -0.001676 13 1 0 1.742775 -2.445087 0.002077 14 6 0 1.745299 1.375299 0.000304 15 1 0 1.749364 2.445291 -0.000385 16 1 0 2.670971 0.838615 0.001235 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4949596 2.4132615 1.4275451 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 189.3077903458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.114602164856 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 1.0046 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=1.49D-02 Max=8.18D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.95D-03 Max=2.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.14D-04 Max=3.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.42D-05 Max=7.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.25D-05 Max=7.83D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.19D-06 Max=1.76D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=4.15D-07 Max=5.16D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=8.44D-08 Max=7.96D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.10D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -1.12567 -1.02674 -0.99743 -0.88177 -0.85431 Alpha occ. eigenvalues -- -0.77651 -0.71435 -0.62891 -0.61358 -0.57854 Alpha occ. eigenvalues -- -0.52107 -0.51973 -0.50500 -0.49780 -0.49766 Alpha occ. eigenvalues -- -0.44010 -0.43716 -0.39571 -0.39243 -0.29947 Alpha virt. eigenvalues -- -0.04082 0.03779 0.03884 0.10276 0.15227 Alpha virt. eigenvalues -- 0.15295 0.17742 0.18183 0.18599 0.19626 Alpha virt. eigenvalues -- 0.19780 0.21041 0.21603 0.21853 0.22094 Alpha virt. eigenvalues -- 0.22257 0.22672 0.23171 0.23441 0.24768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.168335 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.960380 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.960691 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167843 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.139314 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138829 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.846851 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846862 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852748 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852800 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.344529 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841751 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.846566 0.000000 0.000000 0.000000 14 C 0.000000 4.344239 0.000000 0.000000 15 H 0.000000 0.000000 0.846379 0.000000 16 H 0.000000 0.000000 0.000000 0.841882 Mulliken charges: 1 1 C -0.168335 2 C 0.039620 3 C 0.039309 4 C -0.167843 5 C -0.139314 6 C -0.138829 7 H 0.153149 8 H 0.153138 9 H 0.147252 10 H 0.147200 11 C -0.344529 12 H 0.158249 13 H 0.153434 14 C -0.344239 15 H 0.153621 16 H 0.158118 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015187 2 C 0.039620 3 C 0.039309 4 C -0.014705 5 C 0.007938 6 C 0.008371 11 C -0.032846 14 C -0.032499 APT charges: 1 1 C -0.168335 2 C 0.039620 3 C 0.039309 4 C -0.167843 5 C -0.139314 6 C -0.138829 7 H 0.153149 8 H 0.153138 9 H 0.147252 10 H 0.147200 11 C -0.344529 12 H 0.158249 13 H 0.153434 14 C -0.344239 15 H 0.153621 16 H 0.158118 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015187 2 C 0.039620 3 C 0.039309 4 C -0.014705 5 C 0.007938 6 C 0.008371 11 C -0.032846 14 C -0.032499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3151 Y= -0.0009 Z= 0.0007 Tot= 0.3151 N-N= 1.893077903458D+02 E-N=-3.280247792086D+02 KE=-2.495371036846D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.651 0.003 76.093 0.001 -0.006 8.506 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 -0.085159623 0.030592676 -0.000020170 2 6 0.016064035 -0.071313283 0.000155979 3 6 0.069677320 0.022513798 -0.000075684 4 6 -0.068892088 0.058257796 -0.000043636 5 6 0.051846531 0.043448721 0.000004278 6 6 -0.011618717 -0.066590085 -0.000009187 7 1 0.001939778 0.004581571 0.000002314 8 1 -0.003035788 -0.004009488 -0.000023915 9 1 0.002629279 -0.004677343 0.000005640 10 1 0.005288158 0.000073436 0.000010565 11 6 -0.009751402 -0.004640293 -0.000036550 12 1 0.006127355 -0.010059961 0.000042056 13 1 0.004579102 -0.008226170 -0.000035341 14 6 -0.000915292 0.010304978 0.000003397 15 1 0.008942355 0.000080149 0.000029713 16 1 0.012278997 -0.000336504 -0.000009457 ------------------------------------------------------------------- Cartesian Forces: Max 0.085159623 RMS 0.027751663 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.097689718 RMS 0.019241877 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 --- -0.00129 0.00755 0.00979 0.01522 0.01609 Eigenvalues --- 0.02107 0.02327 0.02519 0.02655 0.02943 Eigenvalues --- 0.03138 0.05215 0.05224 0.08892 0.08964 Eigenvalues --- 0.10458 0.10891 0.11198 0.11261 0.12340 Eigenvalues --- 0.12929 0.15400 0.16276 0.17515 0.19380 Eigenvalues --- 0.25825 0.25909 0.27067 0.27261 0.27534 Eigenvalues --- 0.27735 0.28233 0.28246 0.35020 0.43511 Eigenvalues --- 0.52205 0.52500 0.54094 0.62514 0.68596 Eigenvalues --- 0.75249 0.88537 RFO step: Lambda=-4.44771115D-02 EMin=-1.28772897D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.919 Iteration 1 RMS(Cart)= 0.15096583 RMS(Int)= 0.01294853 Iteration 2 RMS(Cart)= 0.02483731 RMS(Int)= 0.00138613 Iteration 3 RMS(Cart)= 0.00033978 RMS(Int)= 0.00137342 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00137342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.06588 0.00000 0.10502 0.10463 2.74110 R2 2.63584 -0.03077 0.00000 -0.08193 -0.08153 2.55432 R3 2.07796 -0.00494 0.00000 -0.01388 -0.01388 2.06409 R4 2.63562 0.09769 0.00000 0.11973 0.11898 2.75460 R5 2.56096 0.02034 0.00000 -0.01350 -0.01350 2.54746 R6 2.63697 0.06562 0.00000 0.10472 0.10432 2.74130 R7 2.56096 0.02031 0.00000 -0.01353 -0.01353 2.54743 R8 2.63584 -0.03081 0.00000 -0.08195 -0.08155 2.55429 R9 2.07809 -0.00499 0.00000 -0.01400 -0.01400 2.06410 R10 2.63643 0.04733 0.00000 0.09008 0.09089 2.72732 R11 2.07825 -0.00537 0.00000 -0.01563 -0.01563 2.06262 R12 2.07795 -0.00529 0.00000 -0.01539 -0.01539 2.06256 R13 2.02201 0.00617 0.00000 0.01627 0.01627 2.03827 R14 2.02201 0.00482 0.00000 0.01253 0.01253 2.03454 R15 2.02201 0.00457 0.00000 0.01230 0.01230 2.03431 R16 2.02201 0.00641 0.00000 0.01654 0.01654 2.03855 A1 2.09437 0.00775 0.00000 0.02572 0.02294 2.11730 A2 2.09435 -0.00324 0.00000 -0.03844 -0.03716 2.05718 A3 2.09447 -0.00451 0.00000 0.01272 0.01399 2.10846 A4 2.09455 -0.02001 0.00000 -0.03661 -0.04023 2.05432 A5 2.09406 -0.00557 0.00000 0.01140 0.01253 2.10659 A6 2.09458 0.02558 0.00000 0.02514 0.02647 2.12105 A7 2.09429 -0.01995 0.00000 -0.03642 -0.04004 2.05425 A8 2.09462 0.02566 0.00000 0.02504 0.02637 2.12099 A9 2.09427 -0.00571 0.00000 0.01137 0.01249 2.10676 A10 2.09429 0.00782 0.00000 0.02576 0.02298 2.11727 A11 2.09407 -0.00326 0.00000 -0.03830 -0.03702 2.05704 A12 2.09483 -0.00456 0.00000 0.01255 0.01381 2.10864 A13 2.09448 0.01220 0.00000 0.01082 0.00936 2.10384 A14 2.09459 -0.00603 0.00000 0.01888 0.01958 2.11418 A15 2.09411 -0.00616 0.00000 -0.02970 -0.02898 2.06514 A16 2.09440 0.01219 0.00000 0.01088 0.00942 2.10381 A17 2.09453 -0.00602 0.00000 0.01892 0.01962 2.11416 A18 2.09426 -0.00617 0.00000 -0.02980 -0.02907 2.06518 A19 2.09836 0.00807 0.00000 0.02777 0.02776 2.12612 A20 2.09241 0.00414 0.00000 0.03988 0.03988 2.13230 A21 2.09241 -0.01222 0.00000 -0.06765 -0.06765 2.02476 A22 2.09836 0.00330 0.00000 0.03627 0.03626 2.13462 A23 2.09241 0.00894 0.00000 0.03131 0.03131 2.12372 A24 2.09241 -0.01224 0.00000 -0.06758 -0.06758 2.02483 D1 0.00056 -0.00002 0.00000 -0.13706 -0.13896 -0.13839 D2 3.14078 0.00004 0.00000 -0.18816 -0.19006 2.95072 D3 -3.14112 -0.00002 0.00000 -0.11513 -0.11550 3.02657 D4 -0.00091 0.00004 0.00000 -0.16623 -0.16660 -0.16751 D5 0.00026 -0.00001 0.00000 0.00997 0.01130 0.01156 D6 3.14140 0.00000 0.00000 0.01802 0.02037 -3.12141 D7 -3.14124 0.00000 0.00000 -0.01196 -0.01284 3.12910 D8 -0.00010 0.00001 0.00000 -0.00391 -0.00377 -0.00387 D9 -0.00099 0.00003 0.00000 0.20064 0.19788 0.19688 D10 3.14093 0.00002 0.00000 0.25187 0.24954 -2.89272 D11 -3.14120 0.00000 0.00000 0.25177 0.24944 -2.89176 D12 0.00072 -0.00002 0.00000 0.30301 0.30111 0.30182 D13 3.14021 0.00001 0.00000 0.06516 0.06615 -3.07682 D14 -0.00138 0.00003 0.00000 0.05991 0.06090 0.05952 D15 -0.00276 0.00004 0.00000 0.01400 0.01301 0.01025 D16 3.13883 0.00005 0.00000 0.00876 0.00777 -3.13659 D17 0.00060 -0.00001 0.00000 -0.13713 -0.13904 -0.13845 D18 -3.14153 0.00000 0.00000 -0.11496 -0.11534 3.02631 D19 -3.14132 0.00001 0.00000 -0.18836 -0.19026 2.95160 D20 -0.00026 0.00002 0.00000 -0.16619 -0.16656 -0.16683 D21 3.14035 0.00003 0.00000 0.00864 0.00766 -3.13517 D22 -0.00124 0.00002 0.00000 0.01404 0.01305 0.01181 D23 -0.00091 0.00002 0.00000 0.05989 0.06087 0.05996 D24 3.14068 0.00001 0.00000 0.06528 0.06627 -3.07624 D25 0.00023 -0.00001 0.00000 0.01008 0.01139 0.01162 D26 -3.14158 0.00000 0.00000 0.01806 0.02041 -3.12118 D27 -3.14083 -0.00002 0.00000 -0.01209 -0.01299 3.12937 D28 0.00054 -0.00001 0.00000 -0.00411 -0.00397 -0.00343 D29 -0.00066 0.00000 0.00000 0.05347 0.05592 0.05526 D30 3.14138 0.00000 0.00000 0.04541 0.04709 -3.09471 D31 3.14116 0.00000 0.00000 0.04549 0.04715 -3.09488 D32 0.00001 -0.00001 0.00000 0.03743 0.03832 0.03833 Item Value Threshold Converged? Maximum Force 0.097690 0.000450 NO RMS Force 0.019242 0.000300 NO Maximum Displacement 0.630597 0.001800 NO RMS Displacement 0.170962 0.001200 NO Predicted change in Energy=-2.429271D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879571 0.604202 -0.119533 2 6 0 -0.435342 0.549430 0.003870 3 6 0 0.293796 1.811614 -0.003654 4 6 0 -0.475404 3.035444 0.118431 5 6 0 -1.826358 3.023170 0.076149 6 6 0 -2.544004 1.780598 -0.078536 7 1 0 -2.419162 -0.339624 -0.224807 8 1 0 0.072611 3.974382 0.223955 9 1 0 -2.401686 3.947830 0.149352 10 1 0 -3.632318 1.816893 -0.152957 11 6 0 0.196033 -0.628324 0.181392 12 1 0 1.262299 -0.684593 0.334050 13 1 0 -0.331509 -1.566847 0.184272 14 6 0 1.629761 1.852792 -0.178910 15 1 0 2.181523 2.777146 -0.180885 16 1 0 2.209131 0.955613 -0.330930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450526 0.000000 3 C 2.488935 1.457671 0.000000 4 C 2.817668 2.488975 1.450633 0.000000 5 C 2.427454 2.838933 2.443214 1.351671 0.000000 6 C 1.351688 2.443157 2.838957 2.427456 1.443236 7 H 1.092268 2.185921 3.469420 3.909871 3.427883 8 H 3.909873 3.469401 2.185931 1.092272 2.129022 9 H 3.394812 3.928968 3.442739 2.131658 1.091492 10 H 2.131633 3.442631 3.928956 3.394794 2.183824 11 C 2.432654 1.348056 2.448897 3.725317 4.175470 12 H 3.426088 2.124575 2.698720 4.111542 4.832579 13 H 2.683700 2.126489 3.440976 4.605011 4.828511 14 C 3.725308 2.448839 1.348041 2.432858 3.657814 15 H 4.606293 3.441633 2.127717 2.686181 4.023644 16 H 4.109216 2.696352 2.123288 3.425543 4.552546 6 7 8 9 10 6 C 0.000000 7 H 2.128925 0.000000 8 H 3.427953 5.002096 0.000000 9 H 2.183822 4.303784 2.475564 0.000000 10 H 1.091460 2.475374 4.303873 2.479262 0.000000 11 C 3.657631 2.662252 4.604557 5.262162 4.554903 12 H 4.553607 3.739583 4.809732 5.909165 5.518322 13 H 4.021142 2.455955 5.556087 5.890544 4.739067 14 C 4.175596 4.604625 2.662360 4.555163 5.262266 15 H 4.830548 5.557202 2.458613 4.741873 5.892675 16 H 4.830796 4.807285 3.739729 5.517577 5.907283 11 12 13 14 15 11 C 0.000000 12 H 1.078608 0.000000 13 H 1.076631 1.827849 0.000000 14 C 2.888136 2.614666 3.958840 0.000000 15 H 3.958617 3.618531 5.031794 1.076511 0.000000 16 H 2.612258 2.007228 3.617055 1.078753 1.827911 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 -0.673006 -1.403013 -0.127126 2 6 0 0.605051 -0.728767 -0.000681 3 6 0 0.605085 0.728904 0.000194 4 6 0 -0.673046 1.403171 0.127012 5 6 0 -1.836746 0.717057 0.081546 6 6 0 -1.836744 -0.716949 -0.081405 7 1 0 -0.668222 -2.489560 -0.238666 8 1 0 -0.668090 2.489697 0.238796 9 1 0 -2.797388 1.229526 0.158339 10 1 0 -2.797335 -1.229453 -0.158145 11 6 0 1.740987 -1.433801 0.172028 12 1 0 2.692529 -0.950072 0.326847 13 1 0 1.753624 -2.510352 0.168697 14 6 0 1.741204 1.433801 -0.171755 15 1 0 1.756627 2.510194 -0.167538 16 1 0 2.691548 0.947604 -0.327208 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2939919 2.3779679 1.3939086 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 187.6171383005 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\xylylene_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001068 0.000000 -0.000018 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.897603210931E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-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 -0.018204261 0.002069112 -0.001939349 2 6 0.004432114 -0.021605574 0.004767848 3 6 0.020891577 0.007196976 -0.004690488 4 6 -0.010816672 0.014666165 0.001925284 5 6 0.005322841 0.011098291 0.000691209 6 6 -0.006924713 -0.010158154 -0.000708937 7 1 0.001356636 0.000224085 -0.000230798 8 1 0.000472708 -0.001290014 0.000218849 9 1 -0.000405408 -0.001425303 0.000012978 10 1 0.001016146 0.001066511 -0.000004467 11 6 -0.003476984 0.001946460 -0.001046974 12 1 0.000662673 -0.004084006 -0.000020870 13 1 0.002110001 -0.002375947 0.000693624 14 6 -0.003425347 0.001764474 0.000986467 15 1 0.002976975 -0.000609353 -0.000686144 16 1 0.004011714 0.001516277 0.000031767 ------------------------------------------------------------------- Cartesian Forces: Max 0.021605574 RMS 0.006606708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026787659 RMS 0.004909206 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= -2.48D-02 DEPred=-2.43D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.48D-01 DXNew= 5.0454D-01 2.2444D+00 Trust test= 1.02D+00 RLast= 7.48D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00136 0.00755 0.00979 0.01522 0.01609 Eigenvalues --- 0.02106 0.02326 0.02514 0.02654 0.02939 Eigenvalues --- 0.03137 0.05214 0.05224 0.08891 0.08927 Eigenvalues --- 0.10491 0.10890 0.11194 0.11260 0.12341 Eigenvalues --- 0.12928 0.15393 0.16236 0.17390 0.19350 Eigenvalues --- 0.25797 0.25898 0.27043 0.27243 0.27534 Eigenvalues --- 0.27735 0.28243 0.28253 0.34994 0.43627 Eigenvalues --- 0.51933 0.52141 0.54092 0.61449 0.67865 Eigenvalues --- 0.75226 0.81708 RFO step: Lambda=-1.79684440D-03 EMin=-1.36027614D-03 Quartic linear search produced a step of 0.33154. Iteration 1 RMS(Cart)= 0.17110923 RMS(Int)= 0.06421947 Iteration 2 RMS(Cart)= 0.12259662 RMS(Int)= 0.00685163 Iteration 3 RMS(Cart)= 0.00951583 RMS(Int)= 0.00444005 Iteration 4 RMS(Cart)= 0.00005448 RMS(Int)= 0.00443996 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00443996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74110 0.01736 0.03469 -0.00397 0.02847 2.76956 R2 2.55432 0.00070 -0.02703 0.02231 -0.00229 2.55203 R3 2.06409 -0.00084 -0.00460 0.00026 -0.00434 2.05975 R4 2.75460 0.02679 0.03945 -0.00233 0.03243 2.78703 R5 2.54746 0.00356 -0.00448 -0.00493 -0.00941 2.53805 R6 2.74130 0.01728 0.03459 -0.00402 0.02832 2.76961 R7 2.54743 0.00357 -0.00449 -0.00490 -0.00939 2.53804 R8 2.55429 0.00070 -0.02704 0.02235 -0.00225 2.55204 R9 2.06410 -0.00085 -0.00464 0.00029 -0.00435 2.05974 R10 2.72732 0.01125 0.03013 -0.00196 0.03292 2.76024 R11 2.06262 -0.00099 -0.00518 0.00017 -0.00501 2.05761 R12 2.06256 -0.00098 -0.00510 0.00015 -0.00495 2.05761 R13 2.03827 0.00087 0.00539 -0.00377 0.00162 2.03989 R14 2.03454 0.00104 0.00415 0.00035 0.00450 2.03904 R15 2.03431 0.00100 0.00408 0.00058 0.00466 2.03897 R16 2.03855 0.00089 0.00548 -0.00406 0.00142 2.03997 A1 2.11730 0.00210 0.00760 -0.00913 -0.01283 2.10448 A2 2.05718 -0.00214 -0.01232 -0.00556 -0.01252 2.04466 A3 2.10846 0.00004 0.00464 0.01419 0.02422 2.13268 A4 2.05432 -0.00442 -0.01334 -0.01149 -0.04244 2.01188 A5 2.10659 -0.00231 0.00415 0.00493 0.01649 2.12308 A6 2.12105 0.00674 0.00878 0.00431 0.02080 2.14185 A7 2.05425 -0.00440 -0.01328 -0.01152 -0.04242 2.01183 A8 2.12099 0.00678 0.00874 0.00433 0.02078 2.14176 A9 2.10676 -0.00235 0.00414 0.00496 0.01651 2.12327 A10 2.11727 0.00212 0.00762 -0.00912 -0.01280 2.10447 A11 2.05704 -0.00214 -0.01227 -0.00549 -0.01241 2.04463 A12 2.10864 0.00002 0.00458 0.01411 0.02408 2.13271 A13 2.10384 0.00224 0.00310 -0.00425 -0.00531 2.09852 A14 2.11418 0.00000 0.00649 0.00989 0.01843 2.13260 A15 2.06514 -0.00224 -0.00961 -0.00568 -0.01320 2.05194 A16 2.10381 0.00223 0.00312 -0.00425 -0.00530 2.09852 A17 2.11416 0.00000 0.00651 0.00990 0.01845 2.13260 A18 2.06518 -0.00224 -0.00964 -0.00569 -0.01325 2.05194 A19 2.12612 0.00338 0.00920 0.01645 0.02565 2.15177 A20 2.13230 0.00144 0.01322 0.00926 0.02247 2.15477 A21 2.02476 -0.00482 -0.02243 -0.02574 -0.04818 1.97658 A22 2.13462 0.00115 0.01202 0.00866 0.02067 2.15529 A23 2.12372 0.00368 0.01038 0.01698 0.02735 2.15107 A24 2.02483 -0.00483 -0.02241 -0.02566 -0.04808 1.97676 D1 -0.13839 -0.00052 -0.04607 -0.22022 -0.26572 -0.40411 D2 2.95072 0.00017 -0.06301 -0.26811 -0.33123 2.61949 D3 3.02657 -0.00045 -0.03829 -0.19651 -0.23410 2.79246 D4 -0.16751 0.00023 -0.05524 -0.24441 -0.29961 -0.46712 D5 0.01156 0.00033 0.00375 0.01813 0.02305 0.03461 D6 -3.12141 0.00029 0.00675 0.02370 0.03190 -3.08951 D7 3.12910 0.00024 -0.00426 -0.00655 -0.01071 3.11839 D8 -0.00387 0.00019 -0.00125 -0.00097 -0.00186 -0.00573 D9 0.19688 0.00011 0.06560 0.31400 0.37601 0.57290 D10 -2.89272 -0.00027 0.08273 0.36272 0.44291 -2.44981 D11 -2.89176 -0.00029 0.08270 0.36230 0.44246 -2.44930 D12 0.30182 -0.00067 0.09983 0.41102 0.50936 0.81119 D13 -3.07682 -0.00055 0.02193 0.06000 0.08418 -2.99264 D14 0.05952 -0.00036 0.02019 0.05353 0.07597 0.13550 D15 0.01025 -0.00019 0.00431 0.00977 0.01183 0.02208 D16 -3.13659 0.00000 0.00257 0.00330 0.00362 -3.13296 D17 -0.13845 -0.00051 -0.04610 -0.22024 -0.26578 -0.40422 D18 3.02631 -0.00044 -0.03824 -0.19629 -0.23384 2.79247 D19 2.95160 0.00015 -0.06308 -0.26856 -0.33174 2.61986 D20 -0.16683 0.00022 -0.05522 -0.24461 -0.29980 -0.46663 D21 -3.13517 -0.00002 0.00254 0.00250 0.00279 -3.13238 D22 0.01181 -0.00022 0.00433 0.00896 0.01104 0.02285 D23 0.05996 -0.00037 0.02018 0.05316 0.07559 0.13555 D24 -3.07624 -0.00056 0.02197 0.05962 0.08384 -2.99240 D25 0.01162 0.00033 0.00378 0.01816 0.02312 0.03474 D26 -3.12118 0.00028 0.00677 0.02359 0.03180 -3.08938 D27 3.12937 0.00022 -0.00431 -0.00676 -0.01098 3.11839 D28 -0.00343 0.00018 -0.00132 -0.00133 -0.00230 -0.00573 D29 0.05526 0.00032 0.01854 0.08820 0.10770 0.16296 D30 -3.09471 0.00037 0.01561 0.08285 0.09941 -2.99531 D31 -3.09488 0.00037 0.01563 0.08300 0.09957 -2.99531 D32 0.03833 0.00042 0.01270 0.07766 0.09127 0.12960 Item Value Threshold Converged? Maximum Force 0.026788 0.000450 NO RMS Force 0.004909 0.000300 NO Maximum Displacement 1.043302 0.001800 NO RMS Displacement 0.294876 0.001200 NO Predicted change in Energy=-2.133933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.827737 0.608712 -0.333009 2 6 0 -0.408528 0.524233 0.022883 3 6 0 0.328978 1.800624 -0.022260 4 6 0 -0.453456 2.988157 0.332137 5 6 0 -1.799092 2.983495 0.217927 6 6 0 -2.495908 1.776887 -0.220316 7 1 0 -2.320255 -0.315058 -0.636513 8 1 0 0.100540 3.876402 0.635682 9 1 0 -2.402115 3.865401 0.428112 10 1 0 -3.560881 1.858705 -0.431756 11 6 0 0.133972 -0.611476 0.491624 12 1 0 1.137047 -0.670127 0.886141 13 1 0 -0.391809 -1.553198 0.523030 14 6 0 1.584526 1.897348 -0.489258 15 1 0 2.138505 2.822727 -0.520418 16 1 0 2.136013 1.056895 -0.882748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465589 0.000000 3 C 2.483675 1.474831 0.000000 4 C 2.827159 2.483662 1.465617 0.000000 5 C 2.438022 2.831905 2.446540 1.350482 0.000000 6 C 1.350476 2.446517 2.831920 2.438030 1.460656 7 H 1.089972 2.189501 3.445556 3.915923 3.447047 8 H 3.915919 3.445535 2.189504 1.089969 2.140188 9 H 3.393411 3.911778 3.453261 2.139169 1.088840 10 H 2.139164 3.453237 3.911785 3.393418 2.188868 11 C 2.452994 1.343078 2.473931 3.650735 4.090901 12 H 3.451333 2.135535 2.753685 4.027364 4.734594 13 H 2.732864 2.136854 3.473470 4.545783 4.759739 14 C 3.650827 2.473863 1.343072 2.453146 3.623355 15 H 4.546214 3.473561 2.137111 2.733583 4.009448 16 H 4.026710 2.752923 2.135168 3.451240 4.517557 6 7 8 9 10 6 C 0.000000 7 H 2.140165 0.000000 8 H 3.447063 5.004705 0.000000 9 H 2.188869 4.314669 2.511273 0.000000 10 H 1.088838 2.511240 4.314688 2.471627 0.000000 11 C 3.623176 2.717312 4.490315 5.145697 4.539423 12 H 4.517797 3.794402 4.669904 5.771176 5.495669 13 H 4.008648 2.568351 5.453041 5.780272 4.753494 14 C 4.091062 4.490405 2.717418 4.539616 5.145874 15 H 4.760423 5.453413 2.569066 4.754378 5.781021 16 H 4.734120 4.669176 3.794522 5.495513 5.770692 11 12 13 14 15 11 C 0.000000 12 H 1.079465 0.000000 13 H 1.079014 1.802517 0.000000 14 C 3.059483 2.946843 4.103278 0.000000 15 H 4.103186 3.896326 5.161394 1.078976 0.000000 16 H 2.946273 2.666365 3.895983 1.079505 1.802623 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 -0.641233 -1.366408 -0.361883 2 6 0 0.630156 -0.737386 0.006700 3 6 0 0.630263 0.737383 -0.006911 4 6 0 -0.641034 1.366542 0.361869 5 6 0 -1.803966 0.691978 0.233979 6 6 0 -1.804067 -0.691694 -0.233959 7 1 0 -0.605823 -2.405936 -0.687713 8 1 0 -0.605440 2.406062 0.687694 9 1 0 -2.767127 1.149365 0.454635 10 1 0 -2.767295 -1.148950 -0.454587 11 6 0 1.668317 -1.459277 0.459417 12 1 0 2.566481 -1.016835 0.862891 13 1 0 1.684127 -2.538143 0.467744 14 6 0 1.668750 1.459018 -0.459271 15 1 0 1.685531 2.537834 -0.467376 16 1 0 2.566428 1.015662 -0.862931 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1066192 2.3805342 1.4467960 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 187.1538562677 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\xylylene_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.005122 0.000000 0.000013 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.897613358285E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-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 -0.009307390 0.001220728 -0.001828330 2 6 0.001690847 -0.010208743 0.007555942 3 6 0.009693225 0.003663255 -0.007503147 4 6 -0.005694756 0.007437890 0.001793856 5 6 0.003277339 0.001728165 -0.000444329 6 6 0.000135543 -0.003692411 0.000448725 7 1 0.000399969 0.000760698 -0.000362337 8 1 -0.000460656 -0.000726427 0.000363404 9 1 0.000249514 -0.000696442 0.000298741 10 1 0.000726940 0.000131460 -0.000296148 11 6 -0.000017072 0.001582792 -0.002846748 12 1 0.000851108 -0.000143808 -0.001663180 13 1 -0.000393678 0.000139921 0.000701904 14 6 -0.001399581 -0.000831339 0.002813919 15 1 -0.000338787 0.000277697 -0.000697539 16 1 0.000587436 -0.000643435 0.001665267 ------------------------------------------------------------------- Cartesian Forces: Max 0.010208743 RMS 0.003447925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008953385 RMS 0.001935224 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 3 2 DE= 1.01D-06 DEPred=-2.13D-03 R=-4.76D-04 Trust test=-4.76D-04 RLast= 1.24D+00 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.47387. Iteration 1 RMS(Cart)= 0.13464270 RMS(Int)= 0.00601463 Iteration 2 RMS(Cart)= 0.00910178 RMS(Int)= 0.00103700 Iteration 3 RMS(Cart)= 0.00005598 RMS(Int)= 0.00103651 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76956 0.00711 -0.01349 0.00000 -0.01299 2.75657 R2 2.55203 -0.00211 0.00109 0.00000 0.00054 2.55257 R3 2.05975 -0.00072 0.00206 0.00000 0.00206 2.06180 R4 2.78703 0.00895 -0.01537 0.00000 -0.01429 2.77274 R5 2.53805 -0.00249 0.00446 0.00000 0.00446 2.54251 R6 2.76961 0.00708 -0.01342 0.00000 -0.01292 2.75669 R7 2.53804 -0.00248 0.00445 0.00000 0.00445 2.54249 R8 2.55204 -0.00212 0.00106 0.00000 0.00052 2.55256 R9 2.05974 -0.00072 0.00206 0.00000 0.00206 2.06181 R10 2.76024 0.00254 -0.01560 0.00000 -0.01666 2.74358 R11 2.05761 -0.00064 0.00238 0.00000 0.00238 2.05998 R12 2.05761 -0.00064 0.00235 0.00000 0.00235 2.05995 R13 2.03989 0.00019 -0.00077 0.00000 -0.00077 2.03913 R14 2.03904 0.00009 -0.00213 0.00000 -0.00213 2.03691 R15 2.03897 0.00008 -0.00221 0.00000 -0.00221 2.03676 R16 2.03997 0.00019 -0.00067 0.00000 -0.00067 2.03930 A1 2.10448 -0.00042 0.00608 0.00000 0.00863 2.11311 A2 2.04466 0.00027 0.00594 0.00000 0.00472 2.04938 A3 2.13268 0.00018 -0.01148 0.00000 -0.01270 2.11998 A4 2.01188 -0.00141 0.02011 0.00000 0.02435 2.03623 A5 2.12308 0.00176 -0.00782 0.00000 -0.00967 2.11341 A6 2.14185 -0.00024 -0.00986 0.00000 -0.01173 2.13013 A7 2.01183 -0.00140 0.02010 0.00000 0.02435 2.03618 A8 2.14176 -0.00021 -0.00984 0.00000 -0.01171 2.13005 A9 2.12327 0.00174 -0.00782 0.00000 -0.00967 2.11360 A10 2.10447 -0.00041 0.00607 0.00000 0.00862 2.11309 A11 2.04463 0.00026 0.00588 0.00000 0.00467 2.04930 A12 2.13271 0.00017 -0.01141 0.00000 -0.01263 2.12008 A13 2.09852 0.00184 0.00252 0.00000 0.00349 2.10201 A14 2.13260 -0.00084 -0.00873 0.00000 -0.00921 2.12339 A15 2.05194 -0.00099 0.00626 0.00000 0.00578 2.05771 A16 2.09852 0.00184 0.00251 0.00000 0.00348 2.10200 A17 2.13260 -0.00084 -0.00874 0.00000 -0.00922 2.12338 A18 2.05194 -0.00099 0.00628 0.00000 0.00580 2.05773 A19 2.15177 -0.00029 -0.01215 0.00000 -0.01215 2.13961 A20 2.15477 0.00005 -0.01065 0.00000 -0.01065 2.14412 A21 1.97658 0.00025 0.02283 0.00000 0.02283 1.99941 A22 2.15529 -0.00001 -0.00979 0.00000 -0.00979 2.14550 A23 2.15107 -0.00021 -0.01296 0.00000 -0.01296 2.13811 A24 1.97676 0.00023 0.02278 0.00000 0.02278 1.99954 D1 -0.40411 0.00010 0.12592 0.00000 0.12578 -0.27834 D2 2.61949 0.00115 0.15696 0.00000 0.15681 2.77630 D3 2.79246 -0.00038 0.11094 0.00000 0.11084 2.90331 D4 -0.46712 0.00067 0.14198 0.00000 0.14188 -0.32524 D5 0.03461 0.00037 -0.01092 0.00000 -0.01112 0.02349 D6 -3.08951 -0.00008 -0.01512 0.00000 -0.01533 -3.10484 D7 3.11839 0.00087 0.00508 0.00000 0.00501 3.12341 D8 -0.00573 0.00042 0.00088 0.00000 0.00081 -0.00493 D9 0.57290 -0.00067 -0.17818 0.00000 -0.17783 0.39506 D10 -2.44981 -0.00187 -0.20988 0.00000 -0.20958 -2.65939 D11 -2.44930 -0.00188 -0.20967 0.00000 -0.20938 -2.65867 D12 0.81119 -0.00308 -0.24137 0.00000 -0.24113 0.57006 D13 -2.99264 -0.00210 -0.03989 0.00000 -0.04034 -3.03298 D14 0.13550 -0.00122 -0.03600 0.00000 -0.03645 0.09905 D15 0.02208 -0.00104 -0.00561 0.00000 -0.00516 0.01692 D16 -3.13296 -0.00015 -0.00172 0.00000 -0.00127 -3.13423 D17 -0.40422 0.00010 0.12595 0.00000 0.12580 -0.27842 D18 2.79247 -0.00038 0.11081 0.00000 0.11072 2.90319 D19 2.61986 0.00114 0.15720 0.00000 0.15705 2.77692 D20 -0.46663 0.00067 0.14207 0.00000 0.14197 -0.32466 D21 -3.13238 -0.00016 -0.00132 0.00000 -0.00088 -3.13326 D22 0.02285 -0.00105 -0.00523 0.00000 -0.00478 0.01807 D23 0.13555 -0.00122 -0.03582 0.00000 -0.03627 0.09929 D24 -2.99240 -0.00211 -0.03973 0.00000 -0.04018 -3.03257 D25 0.03474 0.00037 -0.01095 0.00000 -0.01115 0.02359 D26 -3.08938 -0.00008 -0.01507 0.00000 -0.01528 -3.10466 D27 3.11839 0.00087 0.00520 0.00000 0.00514 3.12353 D28 -0.00573 0.00042 0.00109 0.00000 0.00101 -0.00472 D29 0.16296 -0.00005 -0.05104 0.00000 -0.05115 0.11181 D30 -2.99531 0.00039 -0.04711 0.00000 -0.04724 -3.04255 D31 -2.99531 0.00039 -0.04718 0.00000 -0.04732 -3.04263 D32 0.12960 0.00082 -0.04325 0.00000 -0.04341 0.08619 Item Value Threshold Converged? Maximum Force 0.008953 0.000450 NO RMS Force 0.001935 0.000300 NO Maximum Displacement 0.487613 0.001800 NO RMS Displacement 0.140339 0.001200 NO Predicted change in Energy=-1.074644D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.860119 0.606092 -0.232993 2 6 0 -0.423864 0.537269 0.012525 3 6 0 0.310039 1.807569 -0.012089 4 6 0 -0.467344 3.017578 0.232016 5 6 0 -1.815649 3.008093 0.151247 6 6 0 -2.525544 1.778894 -0.153633 7 1 0 -2.379146 -0.330025 -0.444437 8 1 0 0.084182 3.934894 0.443593 9 1 0 -2.404062 3.913880 0.298318 10 1 0 -3.603975 1.836044 -0.301943 11 6 0 0.169105 -0.623462 0.346127 12 1 0 1.208851 -0.684966 0.628108 13 1 0 -0.355821 -1.564756 0.362072 14 6 0 1.612305 1.873277 -0.343689 15 1 0 2.167032 2.797240 -0.359201 16 1 0 2.183812 1.002105 -0.624762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458713 0.000000 3 C 2.490368 1.467269 0.000000 4 C 2.823354 2.490382 1.458779 0.000000 5 C 2.432946 2.839239 2.446730 1.350756 0.000000 6 C 1.350760 2.446691 2.839258 2.432951 1.451837 7 H 1.091060 2.187268 3.462361 3.913953 3.437353 8 H 3.913949 3.462338 2.187274 1.091060 2.133960 9 H 3.394058 3.924839 3.449528 2.135095 1.090097 10 H 2.135081 3.449465 3.924835 3.394052 2.185678 11 C 2.442321 1.345437 2.461319 3.698008 4.143117 12 H 3.439026 2.130389 2.725883 4.083546 4.797257 13 H 2.707322 2.131976 3.457736 4.585536 4.804840 14 C 3.698073 2.461257 1.345427 2.442499 3.644673 15 H 4.586394 3.458090 2.132688 2.708878 4.020792 16 H 4.082118 2.724368 2.129593 3.438725 4.541130 6 7 8 9 10 6 C 0.000000 7 H 2.133902 0.000000 8 H 3.437395 5.004609 0.000000 9 H 2.185677 4.308485 2.492570 0.000000 10 H 1.090080 2.492462 4.308537 2.473360 0.000000 11 C 3.644476 2.684153 4.560189 5.216412 4.550307 12 H 4.541742 3.761656 4.758364 5.857583 5.512148 13 H 4.019159 2.503769 5.517825 5.849343 4.749406 14 C 4.143286 4.560303 2.684257 4.550543 5.216580 15 H 4.806200 5.518585 2.505394 4.751223 5.850786 16 H 4.796186 4.756855 3.761792 5.511724 5.856461 11 12 13 14 15 11 C 0.000000 12 H 1.079059 0.000000 13 H 1.077885 1.814664 0.000000 14 C 2.965195 2.766183 4.023890 0.000000 15 H 4.023730 3.744148 5.090386 1.077808 0.000000 16 H 2.764804 2.316558 3.743308 1.079149 1.814748 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 -0.661334 -1.389461 -0.249028 2 6 0 0.616929 -0.733603 0.003439 3 6 0 0.617020 0.733649 -0.003777 4 6 0 -0.661201 1.389626 0.248970 5 6 0 -1.824029 0.708000 0.160881 6 6 0 -1.824107 -0.707750 -0.160808 7 1 0 -0.642671 -2.457089 -0.473159 8 1 0 -0.642318 2.457227 0.473209 9 1 0 -2.786513 1.196232 0.314390 10 1 0 -2.786621 -1.195897 -0.314281 11 6 0 1.711196 -1.445999 0.327893 12 1 0 2.642478 -0.982555 0.614773 13 1 0 1.727490 -2.523756 0.331048 14 6 0 1.711586 1.445818 -0.327680 15 1 0 1.729766 2.523469 -0.330425 16 1 0 2.642028 0.980692 -0.614904 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2064784 2.3766645 1.4132012 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 187.3281332847 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\xylylene_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001693 0.000000 0.000015 Ang= -0.19 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003596 0.000001 0.000002 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.888291731543E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-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 -0.012685253 0.001592835 -0.002366372 2 6 0.002705138 -0.014813930 0.006802463 3 6 0.014173545 0.005182221 -0.006732354 4 6 -0.007678727 0.010151509 0.002340307 5 6 0.003973125 0.006037313 0.000588252 6 6 -0.003232404 -0.006453695 -0.000593965 7 1 0.000816967 0.000425741 -0.000279213 8 1 0.000033608 -0.000921034 0.000273803 9 1 -0.000068839 -0.000952844 0.000099766 10 1 0.000782730 0.000536929 -0.000094960 11 6 -0.001129886 0.001859119 -0.002042353 12 1 0.000434905 -0.001952469 -0.000529487 13 1 0.000816188 -0.001059276 0.000874910 14 6 -0.002186354 -0.000108075 0.001989685 15 1 0.001252530 -0.000158943 -0.000861877 16 1 0.001992727 0.000634599 0.000531395 ------------------------------------------------------------------- Cartesian Forces: Max 0.014813930 RMS 0.004616225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016259633 RMS 0.002977286 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.16661 0.00444 0.00755 0.01010 0.01522 Eigenvalues --- 0.01818 0.02312 0.02325 0.02651 0.02884 Eigenvalues --- 0.02972 0.03136 0.05223 0.05275 0.08891 Eigenvalues --- 0.09967 0.10890 0.11127 0.11187 0.12252 Eigenvalues --- 0.12920 0.14572 0.15375 0.17055 0.17640 Eigenvalues --- 0.19296 0.25869 0.25960 0.27227 0.27533 Eigenvalues --- 0.27618 0.27736 0.28244 0.28510 0.35363 Eigenvalues --- 0.51062 0.51965 0.54090 0.58073 0.65645 Eigenvalues --- 0.75163 0.75919 RFO step: Lambda=-1.69715504D-01 EMin=-1.66609445D-01 I= 1 Eig= -1.67D-01 Dot1= 1.38D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.38D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.49D-03. Quartic linear search produced a step of 0.00059. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.10183882 RMS(Int)= 0.01277348 Iteration 2 RMS(Cart)= 0.02196390 RMS(Int)= 0.00083942 Iteration 3 RMS(Cart)= 0.00010102 RMS(Int)= 0.00083646 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00083646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75657 0.01136 0.00001 0.22963 0.23022 2.98679 R2 2.55257 -0.00055 0.00000 -0.04135 -0.04215 2.51042 R3 2.06180 -0.00070 0.00000 -0.02854 -0.02854 2.03326 R4 2.77274 0.01626 0.00001 0.29837 0.29992 3.07266 R5 2.54251 0.00063 0.00000 -0.03618 -0.03618 2.50633 R6 2.75669 0.01131 0.00001 0.22871 0.22930 2.98599 R7 2.54249 0.00063 0.00000 -0.03609 -0.03609 2.50640 R8 2.55256 -0.00055 0.00000 -0.04126 -0.04206 2.51050 R9 2.06181 -0.00070 0.00000 -0.02864 -0.02864 2.03316 R10 2.74358 0.00667 0.00001 0.15852 0.15707 2.90065 R11 2.05998 -0.00074 0.00000 -0.02742 -0.02742 2.03257 R12 2.05995 -0.00073 0.00000 -0.02710 -0.02710 2.03286 R13 2.03913 0.00039 0.00000 0.01129 0.01129 2.05041 R14 2.03691 0.00054 0.00000 0.02216 0.02216 2.05907 R15 2.03676 0.00052 0.00000 0.02214 0.02214 2.05890 R16 2.03930 0.00040 0.00000 0.01111 0.01111 2.05040 A1 2.11311 0.00064 0.00000 0.03197 0.03191 2.14502 A2 2.04938 -0.00082 0.00000 -0.06999 -0.06998 1.97940 A3 2.11998 0.00018 0.00001 0.03840 0.03840 2.15838 A4 2.03623 -0.00261 -0.00001 -0.05809 -0.05579 1.98044 A5 2.11341 0.00018 0.00000 0.00985 0.00829 2.12171 A6 2.13013 0.00249 0.00001 0.05148 0.04997 2.18010 A7 2.03618 -0.00260 -0.00001 -0.05772 -0.05542 1.98076 A8 2.13005 0.00252 0.00001 0.05178 0.05029 2.18034 A9 2.11360 0.00014 0.00000 0.00910 0.00755 2.12115 A10 2.11309 0.00065 0.00000 0.03212 0.03205 2.14514 A11 2.04930 -0.00082 0.00000 -0.06968 -0.06967 1.97963 A12 2.12008 0.00017 0.00001 0.03793 0.03795 2.15803 A13 2.10201 0.00186 0.00000 0.02542 0.02330 2.12530 A14 2.12339 -0.00038 0.00001 0.03403 0.03508 2.15847 A15 2.05771 -0.00147 0.00000 -0.05933 -0.05830 1.99941 A16 2.10200 0.00185 0.00000 0.02553 0.02341 2.12540 A17 2.12338 -0.00038 0.00001 0.03408 0.03512 2.15851 A18 2.05773 -0.00147 0.00000 -0.05948 -0.05846 1.99928 A19 2.13961 0.00151 0.00001 0.07988 0.07987 2.21948 A20 2.14412 0.00070 0.00001 0.05913 0.05911 2.20323 A21 1.99941 -0.00220 -0.00002 -0.13891 -0.13895 1.86046 A22 2.14550 0.00054 0.00001 0.05139 0.05137 2.19687 A23 2.13811 0.00168 0.00001 0.08772 0.08771 2.22582 A24 1.99954 -0.00222 -0.00001 -0.13901 -0.13905 1.86049 D1 -0.27834 -0.00040 -0.00008 -0.00335 -0.00320 -0.28154 D2 2.77630 0.00053 -0.00010 0.04040 0.03939 2.81569 D3 2.90331 -0.00049 -0.00007 -0.01473 -0.01436 2.88895 D4 -0.32524 0.00044 -0.00009 0.02901 0.02823 -0.29701 D5 0.02349 0.00040 0.00001 0.01134 0.01091 0.03441 D6 -3.10484 0.00022 0.00001 0.00037 -0.00037 -3.10521 D7 3.12341 0.00047 0.00000 0.02069 0.02073 -3.13905 D8 -0.00493 0.00029 0.00000 0.00972 0.00945 0.00452 D9 0.39506 -0.00014 0.00012 -0.01576 -0.01571 0.37935 D10 -2.65939 -0.00093 0.00014 -0.05679 -0.05665 -2.71604 D11 -2.65867 -0.00095 0.00014 -0.05764 -0.05747 -2.71615 D12 0.57006 -0.00174 0.00016 -0.09867 -0.09841 0.47164 D13 -3.03298 -0.00114 0.00003 -0.05562 -0.05639 -3.08937 D14 0.09905 -0.00076 0.00002 -0.04218 -0.04296 0.05609 D15 0.01692 -0.00043 0.00000 -0.01513 -0.01433 0.00260 D16 -3.13423 -0.00005 0.00000 -0.00169 -0.00089 -3.13512 D17 -0.27842 -0.00039 -0.00008 -0.00319 -0.00306 -0.28148 D18 2.90319 -0.00048 -0.00007 -0.01436 -0.01401 2.88918 D19 2.77692 0.00052 -0.00010 0.03975 0.03876 2.81568 D20 -0.32466 0.00043 -0.00009 0.02858 0.02781 -0.29685 D21 -3.13326 -0.00006 0.00000 -0.00274 -0.00196 -3.13522 D22 0.01807 -0.00045 0.00000 -0.01642 -0.01563 0.00243 D23 0.09929 -0.00076 0.00002 -0.04244 -0.04320 0.05609 D24 -3.03257 -0.00115 0.00003 -0.05612 -0.05687 -3.08945 D25 0.02359 0.00040 0.00001 0.01110 0.01068 0.03427 D26 -3.10466 0.00022 0.00001 0.00014 -0.00060 -3.10526 D27 3.12353 0.00047 0.00000 0.02025 0.02029 -3.13936 D28 -0.00472 0.00029 0.00000 0.00929 0.00901 0.00429 D29 0.11181 0.00026 0.00003 -0.00283 -0.00296 0.10886 D30 -3.04255 0.00044 0.00003 0.00841 0.00801 -3.03454 D31 -3.04263 0.00044 0.00003 0.00840 0.00801 -3.03462 D32 0.08619 0.00062 0.00003 0.01964 0.01897 0.10516 Item Value Threshold Converged? Maximum Force 0.016260 0.000450 NO RMS Force 0.002977 0.000300 NO Maximum Displacement 0.488232 0.001800 NO RMS Displacement 0.120207 0.001200 NO Predicted change in Energy=-4.372400D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.959161 0.591585 -0.203405 2 6 0 -0.405367 0.434771 0.040010 3 6 0 0.407654 1.840674 -0.039035 4 6 0 -0.502998 3.109241 0.202256 5 6 0 -1.829245 3.068711 0.136429 6 6 0 -2.585190 1.761517 -0.139038 7 1 0 -2.457958 -0.341966 -0.396712 8 1 0 0.057096 4.007339 0.395337 9 1 0 -2.459389 3.930613 0.266555 10 1 0 -3.646478 1.878130 -0.270523 11 6 0 0.136624 -0.740125 0.331410 12 1 0 1.177891 -0.943327 0.558933 13 1 0 -0.385666 -1.694914 0.384746 14 6 0 1.696639 1.957134 -0.329039 15 1 0 2.257677 2.889670 -0.380722 16 1 0 2.397671 1.160673 -0.555945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580543 0.000000 3 C 2.681241 1.625981 0.000000 4 C 2.936590 2.681165 1.580117 0.000000 5 C 2.503701 2.995724 2.557847 1.328498 0.000000 6 C 1.328457 2.558113 2.995561 2.503670 1.534956 7 H 1.075957 2.237672 3.619888 4.011417 3.508880 8 H 4.011380 3.619858 2.237411 1.075903 2.122815 9 H 3.408842 4.060941 3.561062 2.122793 1.075588 10 H 2.122908 3.561532 4.060908 3.408903 2.210300 11 C 2.540038 1.326291 2.621299 3.904281 4.290675 12 H 3.574662 2.162207 2.949829 4.401808 5.031682 13 H 2.837231 2.157496 3.648195 4.809051 4.983744 14 C 3.904533 2.621491 1.326328 2.539297 3.726141 15 H 4.805659 3.646279 2.154003 2.830089 4.123401 16 H 4.407962 2.956200 2.165586 3.575705 4.689010 6 7 8 9 10 6 C 0.000000 7 H 2.123023 0.000000 8 H 3.508697 5.086187 0.000000 9 H 2.210273 4.323755 2.520946 0.000000 10 H 1.075741 2.521374 4.323582 2.431115 0.000000 11 C 3.726635 2.724068 4.748561 5.344088 4.639982 12 H 4.686590 3.807137 5.078586 6.088561 5.650057 13 H 4.130275 2.595291 5.719427 5.996736 4.881486 14 C 4.290504 4.748802 2.723263 4.639172 5.344021 15 H 4.978404 5.716725 2.587278 4.873729 5.991194 16 H 5.036242 5.085314 3.806145 5.651558 6.093270 11 12 13 14 15 11 C 0.000000 12 H 1.085032 0.000000 13 H 1.089611 1.743541 0.000000 14 C 3.185129 3.077380 4.264145 0.000000 15 H 4.263967 4.091547 5.347113 1.089522 0.000000 16 H 3.084277 2.675375 4.097101 1.085027 1.743484 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 -0.735299 -1.448667 -0.240152 2 6 0 0.688491 -0.813083 0.018638 3 6 0 0.688517 0.812470 -0.018656 4 6 0 -0.734658 1.448387 0.240097 5 6 0 -1.862548 0.751327 0.157157 6 6 0 -1.862832 -0.751133 -0.157014 7 1 0 -0.699944 -2.501206 -0.460599 8 1 0 -0.699201 2.500925 0.460266 9 1 0 -2.839405 1.178542 0.299018 10 1 0 -2.840055 -1.177925 -0.298797 11 6 0 1.746017 -1.566107 0.290011 12 1 0 2.749322 -1.226737 0.525599 13 1 0 1.771845 -2.655118 0.315357 14 6 0 1.745882 1.565735 -0.290168 15 1 0 1.764738 2.654836 -0.313892 16 1 0 2.751280 1.233113 -0.526432 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8610723 2.2471779 1.2931997 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 183.0377068009 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\xylylene_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005408 -0.000030 -0.000090 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119134129997 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0048 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 0.063857840 -0.009753029 0.009501404 2 6 -0.021818864 0.068555031 -0.010904065 3 6 -0.070143943 -0.015877451 0.010753516 4 6 0.040148782 -0.050410138 -0.009403011 5 6 -0.022801368 -0.042616639 -0.008369944 6 6 0.025466527 0.041034490 0.008365657 7 1 -0.001091500 -0.003847775 -0.000746877 8 1 0.002815591 0.002903863 0.000767825 9 1 -0.002556225 0.004041351 0.000998746 10 1 -0.004702003 0.000183777 -0.000997006 11 6 0.003763371 -0.005119295 0.000182003 12 1 -0.000509349 0.007751366 -0.001831491 13 1 -0.003908839 0.006818407 -0.001187177 14 6 0.006248651 -0.000171437 -0.000104086 15 1 -0.007438591 0.000011686 0.001078221 16 1 -0.007330080 -0.003504205 0.001896285 ------------------------------------------------------------------- Cartesian Forces: Max 0.070143943 RMS 0.022504106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076543356 RMS 0.015336738 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 3 5 4 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.86578. Iteration 1 RMS(Cart)= 0.09329443 RMS(Int)= 0.00748160 Iteration 2 RMS(Cart)= 0.01279462 RMS(Int)= 0.00009810 Iteration 3 RMS(Cart)= 0.00002263 RMS(Int)= 0.00009675 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98679 -0.06215 -0.19932 0.00000 -0.19940 2.78739 R2 2.51042 0.00248 0.03649 0.00000 0.03658 2.54700 R3 2.03326 0.00398 0.02471 0.00000 0.02471 2.05797 R4 3.07266 -0.07654 -0.25967 0.00000 -0.25985 2.81281 R5 2.50633 -0.00926 0.03132 0.00000 0.03132 2.53765 R6 2.98599 -0.06198 -0.19852 0.00000 -0.19860 2.78739 R7 2.50640 -0.00923 0.03125 0.00000 0.03125 2.53764 R8 2.51050 0.00248 0.03642 0.00000 0.03651 2.54701 R9 2.03316 0.00403 0.02480 0.00000 0.02480 2.05796 R10 2.90065 -0.04625 -0.13599 0.00000 -0.13581 2.76483 R11 2.03257 0.00486 0.02374 0.00000 0.02374 2.05630 R12 2.03286 0.00478 0.02346 0.00000 0.02346 2.05632 R13 2.05041 -0.00232 -0.00977 0.00000 -0.00977 2.04064 R14 2.05907 -0.00416 -0.01919 0.00000 -0.01919 2.03988 R15 2.05890 -0.00387 -0.01917 0.00000 -0.01917 2.03973 R16 2.05040 -0.00256 -0.00962 0.00000 -0.00962 2.04079 A1 2.14502 -0.00379 -0.02763 0.00000 -0.02763 2.11739 A2 1.97940 0.00105 0.06059 0.00000 0.06060 2.03999 A3 2.15838 0.00276 -0.03325 0.00000 -0.03324 2.12514 A4 1.98044 0.01046 0.04830 0.00000 0.04804 2.02848 A5 2.12171 -0.00015 -0.00718 0.00000 -0.00700 2.11470 A6 2.18010 -0.01025 -0.04327 0.00000 -0.04310 2.13700 A7 1.98076 0.01039 0.04798 0.00000 0.04772 2.02848 A8 2.18034 -0.01027 -0.04354 0.00000 -0.04337 2.13697 A9 2.12115 -0.00007 -0.00654 0.00000 -0.00636 2.11479 A10 2.14514 -0.00381 -0.02775 0.00000 -0.02775 2.11739 A11 1.97963 0.00106 0.06032 0.00000 0.06032 2.03995 A12 2.15803 0.00277 -0.03285 0.00000 -0.03285 2.12518 A13 2.12530 -0.00649 -0.02017 0.00000 -0.01992 2.10538 A14 2.15847 0.00286 -0.03037 0.00000 -0.03049 2.12798 A15 1.99941 0.00362 0.05048 0.00000 0.05035 2.04977 A16 2.12540 -0.00649 -0.02026 0.00000 -0.02001 2.10539 A17 2.15851 0.00286 -0.03041 0.00000 -0.03053 2.12798 A18 1.99928 0.00364 0.05061 0.00000 0.05049 2.04977 A19 2.21948 -0.00579 -0.06915 0.00000 -0.06914 2.15034 A20 2.20323 -0.00405 -0.05118 0.00000 -0.05118 2.15206 A21 1.86046 0.00984 0.12030 0.00000 0.12030 1.98077 A22 2.19687 -0.00338 -0.04448 0.00000 -0.04447 2.15240 A23 2.22582 -0.00644 -0.07594 0.00000 -0.07593 2.14989 A24 1.86049 0.00982 0.12038 0.00000 0.12039 1.98088 D1 -0.28154 0.00038 0.00277 0.00000 0.00275 -0.27879 D2 2.81569 0.00131 -0.03410 0.00000 -0.03400 2.78169 D3 2.88895 -0.00065 0.01243 0.00000 0.01238 2.90133 D4 -0.29701 0.00029 -0.02444 0.00000 -0.02437 -0.32138 D5 0.03441 -0.00100 -0.00945 0.00000 -0.00940 0.02500 D6 -3.10521 -0.00139 0.00032 0.00000 0.00041 -3.10480 D7 -3.13905 0.00009 -0.01795 0.00000 -0.01796 3.12618 D8 0.00452 -0.00030 -0.00818 0.00000 -0.00815 -0.00362 D9 0.37935 0.00244 0.01360 0.00000 0.01361 0.39296 D10 -2.71604 0.00114 0.04905 0.00000 0.04905 -2.66699 D11 -2.71615 0.00114 0.04976 0.00000 0.04976 -2.66639 D12 0.47164 -0.00016 0.08520 0.00000 0.08520 0.55684 D13 -3.08937 -0.00121 0.04882 0.00000 0.04892 -3.04046 D14 0.05609 -0.00132 0.03719 0.00000 0.03728 0.09338 D15 0.00260 0.00042 0.01240 0.00000 0.01231 0.01491 D16 -3.13512 0.00030 0.00077 0.00000 0.00068 -3.13445 D17 -0.28148 0.00039 0.00265 0.00000 0.00263 -0.27885 D18 2.88918 -0.00065 0.01213 0.00000 0.01208 2.90126 D19 2.81568 0.00132 -0.03356 0.00000 -0.03345 2.78222 D20 -0.29685 0.00029 -0.02407 0.00000 -0.02400 -0.32085 D21 -3.13522 0.00030 0.00169 0.00000 0.00160 -3.13361 D22 0.00243 0.00042 0.01354 0.00000 0.01344 0.01588 D23 0.05609 -0.00133 0.03740 0.00000 0.03749 0.09358 D24 -3.08945 -0.00120 0.04924 0.00000 0.04933 -3.04011 D25 0.03427 -0.00099 -0.00924 0.00000 -0.00920 0.02507 D26 -3.10526 -0.00138 0.00052 0.00000 0.00061 -3.10466 D27 -3.13936 0.00010 -0.01757 0.00000 -0.01757 3.12625 D28 0.00429 -0.00029 -0.00780 0.00000 -0.00777 -0.00347 D29 0.10886 -0.00112 0.00256 0.00000 0.00258 0.11144 D30 -3.03454 -0.00076 -0.00693 0.00000 -0.00688 -3.04143 D31 -3.03462 -0.00076 -0.00693 0.00000 -0.00688 -3.04150 D32 0.10516 -0.00040 -0.01643 0.00000 -0.01635 0.08882 Item Value Threshold Converged? Maximum Force 0.076543 0.000450 NO RMS Force 0.015337 0.000300 NO Maximum Displacement 0.422179 0.001800 NO RMS Displacement 0.103905 0.001200 NO Predicted change in Energy=-3.108787D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873795 0.603828 -0.229250 2 6 0 -0.421513 0.523595 0.015980 3 6 0 0.323005 1.812104 -0.015482 4 6 0 -0.472055 3.030370 0.228251 5 6 0 -1.817490 3.016312 0.149390 6 6 0 -2.533625 1.776531 -0.151797 7 1 0 -2.390335 -0.331854 -0.438243 8 1 0 0.080431 3.945260 0.437326 9 1 0 -2.411794 3.916296 0.293953 10 1 0 -3.609986 1.841872 -0.297610 11 6 0 0.164717 -0.639294 0.343571 12 1 0 1.205945 -0.719919 0.618240 13 1 0 -0.360090 -1.582354 0.364671 14 6 0 1.623755 1.884666 -0.341159 15 1 0 2.179185 2.809945 -0.361617 16 1 0 2.213447 1.022368 -0.614967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475024 0.000000 3 C 2.516258 1.488474 0.000000 4 C 2.839417 2.516254 1.475024 0.000000 5 C 2.442666 2.860103 2.461507 1.347818 0.000000 6 C 1.347815 2.461507 2.860102 2.442667 1.463086 7 H 1.089033 2.194167 3.483891 3.927920 3.447271 8 H 3.927912 3.483859 2.194136 1.089026 2.132593 9 H 3.396415 3.943211 3.464463 2.133489 1.088149 10 H 2.133491 3.464470 3.943209 3.396420 2.189100 11 C 2.455404 1.342867 2.482605 3.726286 4.162968 12 H 3.457650 2.134869 2.755418 4.127038 4.829120 13 H 2.724599 2.135505 3.483315 4.616099 4.828881 14 C 3.726382 2.482576 1.342863 2.455460 3.655602 15 H 4.616396 3.483333 2.135626 2.724995 4.034491 16 H 4.126681 2.754974 2.134675 3.457601 4.561634 6 7 8 9 10 6 C 0.000000 7 H 2.132573 0.000000 8 H 3.447280 5.016474 0.000000 9 H 2.189094 4.310841 2.496514 0.000000 10 H 1.088156 2.496479 4.310864 2.467559 0.000000 11 C 3.655496 2.689618 4.586287 5.233954 4.562421 12 H 4.561755 3.768286 4.802438 5.889626 5.531252 13 H 4.033994 2.516013 5.545616 5.869383 4.767155 14 C 4.163095 4.586426 2.689598 4.562516 5.234097 15 H 4.829342 5.545925 2.516350 4.767691 5.869902 16 H 4.828869 4.802078 3.768339 5.531168 5.889369 11 12 13 14 15 11 C 0.000000 12 H 1.079860 0.000000 13 H 1.079459 1.805701 0.000000 14 C 2.994665 2.806934 4.056361 0.000000 15 H 4.056183 3.790417 5.125203 1.079381 0.000000 16 H 2.806636 2.360386 3.790430 1.079938 1.805767 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 -0.671384 -1.397848 -0.247903 2 6 0 0.626430 -0.744237 0.005416 3 6 0 0.626520 0.744194 -0.005710 4 6 0 -0.671171 1.397956 0.247844 5 6 0 -1.829189 0.713880 0.160401 6 6 0 -1.829300 -0.713621 -0.160321 7 1 0 -0.650728 -2.463481 -0.471490 8 1 0 -0.650302 2.463567 0.471487 9 1 0 -2.793899 1.193845 0.312180 10 1 0 -2.794092 -1.193448 -0.312060 11 6 0 1.715977 -1.462316 0.322498 12 1 0 2.658080 -1.015055 0.602676 13 1 0 1.733319 -2.541616 0.328841 14 6 0 1.716309 1.462100 -0.322335 15 1 0 1.734378 2.541314 -0.328059 16 1 0 2.658087 1.014222 -0.602916 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1564049 2.3587055 1.3960343 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 186.7200760569 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\xylylene_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000794 -0.000003 -0.000010 Ang= -0.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004610 0.000026 0.000080 Ang= 0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.879243119853E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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 0.000324756 0.000905632 -0.000138003 2 6 -0.000751501 -0.000102355 0.004127147 3 6 -0.000273515 0.000709442 -0.004095273 4 6 -0.000620593 -0.000740630 0.000132947 5 6 0.000403098 -0.001577411 -0.001040822 6 6 0.001564837 0.000443683 0.001035738 7 1 0.000585558 -0.000091850 -0.000349422 8 1 0.000370299 -0.000456223 0.000347989 9 1 -0.000352321 -0.000293069 0.000230330 10 1 0.000080754 0.000450885 -0.000225690 11 6 -0.000579388 0.001624427 -0.001847504 12 1 0.000144517 -0.000571189 -0.000810690 13 1 0.000186827 0.000057057 0.000573148 14 6 -0.001705141 -0.000386806 0.001813663 15 1 0.000043503 -0.000163576 -0.000579661 16 1 0.000578312 0.000191983 0.000826104 ------------------------------------------------------------------- Cartesian Forces: Max 0.004127147 RMS 0.001130022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002188391 RMS 0.000655660 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 4 6 ITU= 0 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00485 0.00755 0.01006 0.01522 0.01873 Eigenvalues --- 0.02277 0.02325 0.02585 0.02651 0.02978 Eigenvalues --- 0.03135 0.05223 0.05274 0.08891 0.09771 Eigenvalues --- 0.10890 0.10946 0.11188 0.11456 0.12370 Eigenvalues --- 0.12928 0.15376 0.16089 0.17070 0.19302 Eigenvalues --- 0.25821 0.25870 0.27034 0.27230 0.27534 Eigenvalues --- 0.27735 0.28235 0.28245 0.34380 0.41285 Eigenvalues --- 0.50916 0.51967 0.54090 0.59019 0.69164 Eigenvalues --- 0.75166 0.76756 RFO step: Lambda=-4.90631128D-04 EMin= 4.85222543D-03 Quartic linear search produced a step of -0.00664. Iteration 1 RMS(Cart)= 0.03426217 RMS(Int)= 0.00050884 Iteration 2 RMS(Cart)= 0.00067319 RMS(Int)= 0.00005813 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00005813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78739 -0.00140 -0.00020 -0.00087 -0.00106 2.78634 R2 2.54700 -0.00106 0.00004 -0.00104 -0.00102 2.54598 R3 2.05797 -0.00013 0.00003 0.00041 0.00044 2.05841 R4 2.81281 -0.00110 -0.00027 0.00072 0.00050 2.81330 R5 2.53765 -0.00158 0.00003 -0.00029 -0.00025 2.53740 R6 2.78739 -0.00141 -0.00020 -0.00088 -0.00107 2.78632 R7 2.53764 -0.00157 0.00003 -0.00028 -0.00025 2.53739 R8 2.54701 -0.00107 0.00004 -0.00104 -0.00102 2.54598 R9 2.05796 -0.00013 0.00003 0.00042 0.00045 2.05841 R10 2.76483 -0.00219 -0.00014 -0.00256 -0.00273 2.76210 R11 2.05630 -0.00002 0.00002 0.00077 0.00079 2.05709 R12 2.05632 -0.00002 0.00002 0.00075 0.00078 2.05709 R13 2.04064 -0.00002 -0.00001 -0.00035 -0.00036 2.04028 R14 2.03988 -0.00013 -0.00002 -0.00017 -0.00019 2.03969 R15 2.03973 -0.00011 -0.00002 -0.00011 -0.00013 2.03961 R16 2.04079 -0.00005 -0.00001 -0.00042 -0.00043 2.04036 A1 2.11739 0.00000 -0.00003 0.00077 0.00077 2.11816 A2 2.03999 -0.00055 0.00006 -0.00178 -0.00176 2.03823 A3 2.12514 0.00055 -0.00003 0.00139 0.00132 2.12646 A4 2.02848 -0.00014 0.00005 0.00144 0.00141 2.02989 A5 2.11470 0.00011 -0.00001 0.00013 -0.00011 2.11459 A6 2.13700 0.00010 -0.00005 0.00099 0.00071 2.13772 A7 2.02848 -0.00014 0.00005 0.00143 0.00140 2.02988 A8 2.13697 0.00011 -0.00005 0.00103 0.00075 2.13772 A9 2.11479 0.00010 -0.00001 0.00007 -0.00017 2.11462 A10 2.11739 0.00001 -0.00003 0.00079 0.00078 2.11817 A11 2.03995 -0.00054 0.00006 -0.00177 -0.00175 2.03820 A12 2.12518 0.00055 -0.00003 0.00137 0.00129 2.12647 A13 2.10538 0.00008 -0.00002 0.00062 0.00058 2.10597 A14 2.12798 0.00038 -0.00003 0.00053 0.00050 2.12847 A15 2.04977 -0.00046 0.00005 -0.00109 -0.00103 2.04873 A16 2.10539 0.00008 -0.00002 0.00062 0.00058 2.10596 A17 2.12798 0.00038 -0.00003 0.00053 0.00050 2.12847 A18 2.04977 -0.00046 0.00005 -0.00108 -0.00103 2.04874 A19 2.15034 0.00041 -0.00007 0.00197 0.00190 2.15224 A20 2.15206 0.00009 -0.00005 -0.00100 -0.00105 2.15101 A21 1.98077 -0.00050 0.00012 -0.00098 -0.00086 1.97991 A22 2.15240 0.00006 -0.00005 -0.00107 -0.00112 2.15128 A23 2.14989 0.00045 -0.00008 0.00212 0.00204 2.15193 A24 1.98088 -0.00051 0.00012 -0.00105 -0.00093 1.97995 D1 -0.27879 -0.00027 0.00000 0.01333 0.01332 -0.26547 D2 2.78169 0.00064 -0.00004 0.04804 0.04799 2.82968 D3 2.90133 -0.00055 0.00001 0.00231 0.00232 2.90365 D4 -0.32138 0.00037 -0.00003 0.03702 0.03699 -0.28438 D5 0.02500 0.00015 -0.00001 -0.00365 -0.00366 0.02134 D6 -3.10480 -0.00010 0.00000 -0.00992 -0.00992 -3.11472 D7 3.12618 0.00041 -0.00002 0.00784 0.00782 3.13401 D8 -0.00362 0.00016 -0.00001 0.00157 0.00156 -0.00206 D9 0.39296 0.00029 0.00001 -0.01762 -0.01759 0.37537 D10 -2.66699 -0.00063 0.00005 -0.05249 -0.05244 -2.71944 D11 -2.66639 -0.00064 0.00005 -0.05277 -0.05272 -2.71911 D12 0.55684 -0.00155 0.00009 -0.08764 -0.08757 0.46927 D13 -3.04046 -0.00125 0.00005 -0.04112 -0.04107 -3.08152 D14 0.09338 -0.00092 0.00004 -0.04204 -0.04200 0.05138 D15 0.01491 -0.00029 0.00001 -0.00420 -0.00419 0.01071 D16 -3.13445 0.00004 0.00000 -0.00512 -0.00513 -3.13957 D17 -0.27885 -0.00027 0.00000 0.01340 0.01338 -0.26547 D18 2.90126 -0.00054 0.00001 0.00234 0.00236 2.90362 D19 2.78222 0.00064 -0.00004 0.04783 0.04778 2.83000 D20 -0.32085 0.00036 -0.00003 0.03678 0.03675 -0.28410 D21 -3.13361 0.00003 0.00000 -0.00561 -0.00561 -3.13922 D22 0.01588 -0.00030 0.00001 -0.00475 -0.00473 0.01114 D23 0.09358 -0.00092 0.00004 -0.04223 -0.04219 0.05139 D24 -3.04011 -0.00125 0.00005 -0.04137 -0.04132 -3.08143 D25 0.02507 0.00014 -0.00001 -0.00372 -0.00373 0.02134 D26 -3.10466 -0.00010 0.00000 -0.01001 -0.01001 -3.11467 D27 3.12625 0.00040 -0.00002 0.00781 0.00779 3.13404 D28 -0.00347 0.00016 -0.00001 0.00151 0.00151 -0.00197 D29 0.11144 -0.00006 0.00000 -0.00145 -0.00144 0.11000 D30 -3.04143 0.00019 -0.00001 0.00456 0.00456 -3.03687 D31 -3.04150 0.00019 -0.00001 0.00458 0.00458 -3.03692 D32 0.08882 0.00043 -0.00002 0.01059 0.01057 0.09939 Item Value Threshold Converged? Maximum Force 0.002188 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.156782 0.001800 NO RMS Displacement 0.034265 0.001200 NO Predicted change in Energy=-2.527041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881252 0.603906 -0.203019 2 6 0 -0.426389 0.526461 0.023742 3 6 0 0.318098 1.814825 -0.023090 4 6 0 -0.475787 3.036746 0.202044 5 6 0 -1.821322 3.020919 0.135435 6 6 0 -2.539550 1.777597 -0.137859 7 1 0 -2.398177 -0.334741 -0.398533 8 1 0 0.079099 3.953450 0.397617 9 1 0 -2.415694 3.922061 0.275590 10 1 0 -3.616942 1.842452 -0.279271 11 6 0 0.170819 -0.641462 0.310499 12 1 0 1.223064 -0.729893 0.535553 13 1 0 -0.356428 -1.582610 0.346022 14 6 0 1.628589 1.880437 -0.308109 15 1 0 2.181018 2.806989 -0.343364 16 1 0 2.230656 1.012588 -0.532001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474465 0.000000 3 C 2.517109 1.488736 0.000000 4 C 2.838683 2.517094 1.474459 0.000000 5 C 2.441330 2.860181 2.461079 1.347276 0.000000 6 C 1.347276 2.461078 2.860193 2.441333 1.461639 7 H 1.089263 2.192700 3.484213 3.927238 3.446496 8 H 3.927237 3.484186 2.192677 1.089263 2.133062 9 H 3.394827 3.943458 3.464574 2.133642 1.088567 10 H 2.133642 3.464575 3.943467 3.394829 2.187469 11 C 2.454718 1.342733 2.483207 3.736185 4.172805 12 H 3.458510 2.135666 2.758013 4.145467 4.847367 13 H 2.721651 2.134699 3.483359 4.623140 4.835570 14 C 3.736249 2.483205 1.342731 2.454731 3.660507 15 H 4.623344 3.483409 2.134815 2.721924 4.036550 16 H 4.145243 2.757727 2.135522 3.458450 4.571366 6 7 8 9 10 6 C 0.000000 7 H 2.133052 0.000000 8 H 3.446504 5.015908 0.000000 9 H 2.187465 4.309886 2.497972 0.000000 10 H 1.088567 2.497956 4.309897 2.464882 0.000000 11 C 3.660460 2.682637 4.596653 5.245666 4.567799 12 H 4.571461 3.760591 4.823006 5.911752 5.541350 13 H 4.036230 2.506048 5.553405 5.877664 4.770009 14 C 4.172881 4.596741 2.682602 4.567839 5.245748 15 H 4.835870 5.553605 2.506290 4.770351 5.877991 16 H 4.847211 4.822779 3.760593 5.541282 5.911595 11 12 13 14 15 11 C 0.000000 12 H 1.079671 0.000000 13 H 1.079356 1.804949 0.000000 14 C 2.977876 2.773092 4.044857 0.000000 15 H 4.044781 3.768250 5.116880 1.079314 0.000000 16 H 2.772836 2.278410 3.768153 1.079711 1.804972 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 -0.675772 -1.401902 -0.221631 2 6 0 0.622845 -0.744265 0.013219 3 6 0 0.622911 0.744233 -0.013385 4 6 0 -0.675629 1.401967 0.221582 5 6 0 -1.832813 0.716089 0.146421 6 6 0 -1.832891 -0.715926 -0.146363 7 1 0 -0.653915 -2.470493 -0.431703 8 1 0 -0.653639 2.470549 0.431684 9 1 0 -2.798182 1.197056 0.293775 10 1 0 -2.798311 -1.196800 -0.293677 11 6 0 1.724418 -1.460591 0.289526 12 1 0 2.679915 -1.013845 0.520032 13 1 0 1.738743 -2.539650 0.310375 14 6 0 1.724609 1.460462 -0.289434 15 1 0 1.739390 2.539479 -0.310035 16 1 0 2.679930 1.013308 -0.520066 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1740768 2.3566684 1.3896495 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 186.7354777970 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\xylylene_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000340 -0.000001 -0.000017 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.875734461363E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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 0.000342056 0.000512365 0.000332125 2 6 0.000149936 -0.000030850 0.001247860 3 6 0.000106252 -0.000101640 -0.001230566 4 6 -0.000272361 -0.000550773 -0.000332316 5 6 0.000005936 -0.000591450 -0.000341861 6 6 0.000517574 0.000290726 0.000337831 7 1 0.000404846 0.000009582 -0.000038566 8 1 0.000192382 -0.000353271 0.000037123 9 1 -0.000192543 -0.000273905 0.000072810 10 1 0.000140965 0.000303592 -0.000070393 11 6 -0.000873470 0.001237094 -0.001009931 12 1 0.000042693 -0.000488066 -0.000212318 13 1 0.000257200 -0.000130886 0.000237363 14 6 -0.001511649 0.000087769 0.000991296 15 1 0.000235316 -0.000143364 -0.000237636 16 1 0.000454868 0.000223078 0.000217180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001511649 RMS 0.000521223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001268948 RMS 0.000382942 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 5 4 6 7 DE= -3.51D-04 DEPred=-2.53D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 4.2426D-01 5.0884D-01 Trust test= 1.39D+00 RLast= 1.70D-01 DXMaxT set to 4.24D-01 ITU= 1 0 0 0 -1 1 0 Eigenvalues --- 0.00308 0.00755 0.00978 0.01522 0.01815 Eigenvalues --- 0.02070 0.02325 0.02499 0.02652 0.02955 Eigenvalues --- 0.03136 0.05223 0.05253 0.08891 0.09664 Eigenvalues --- 0.10691 0.10890 0.11193 0.11256 0.12326 Eigenvalues --- 0.12928 0.15377 0.16115 0.17144 0.19345 Eigenvalues --- 0.25853 0.25874 0.27028 0.27241 0.27534 Eigenvalues --- 0.27735 0.28238 0.28246 0.34503 0.42975 Eigenvalues --- 0.50787 0.51985 0.54092 0.58888 0.68557 Eigenvalues --- 0.75175 0.76543 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.26308079D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.77100 -0.77100 Iteration 1 RMS(Cart)= 0.06101542 RMS(Int)= 0.00094712 Iteration 2 RMS(Cart)= 0.00158301 RMS(Int)= 0.00012438 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00012438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78634 -0.00080 -0.00081 0.00047 -0.00039 2.78595 R2 2.54598 -0.00043 -0.00079 -0.00017 -0.00091 2.54508 R3 2.05841 -0.00019 0.00034 -0.00037 -0.00004 2.05837 R4 2.81330 -0.00076 0.00038 0.00009 0.00038 2.81369 R5 2.53740 -0.00100 -0.00020 -0.00070 -0.00090 2.53650 R6 2.78632 -0.00080 -0.00082 0.00047 -0.00039 2.78594 R7 2.53739 -0.00100 -0.00019 -0.00070 -0.00089 2.53650 R8 2.54598 -0.00043 -0.00079 -0.00016 -0.00091 2.54508 R9 2.05841 -0.00019 0.00035 -0.00038 -0.00004 2.05837 R10 2.76210 -0.00127 -0.00211 -0.00165 -0.00367 2.75842 R11 2.05709 -0.00011 0.00061 -0.00060 0.00001 2.05710 R12 2.05709 -0.00011 0.00060 -0.00059 0.00001 2.05710 R13 2.04028 0.00004 -0.00028 0.00026 -0.00002 2.04026 R14 2.03969 0.00000 -0.00015 0.00030 0.00015 2.03984 R15 2.03961 0.00001 -0.00010 0.00031 0.00021 2.03982 R16 2.04036 0.00003 -0.00033 0.00026 -0.00007 2.04028 A1 2.11816 0.00027 0.00059 0.00464 0.00495 2.12311 A2 2.03823 -0.00049 -0.00136 -0.00300 -0.00426 2.03397 A3 2.12646 0.00022 0.00102 -0.00159 -0.00048 2.12597 A4 2.02989 -0.00014 0.00109 0.00397 0.00442 2.03431 A5 2.11459 -0.00041 -0.00009 -0.00439 -0.00452 2.11007 A6 2.13772 0.00056 0.00055 0.00037 0.00088 2.13860 A7 2.02988 -0.00014 0.00108 0.00399 0.00444 2.03432 A8 2.13772 0.00056 0.00058 0.00034 0.00088 2.13860 A9 2.11462 -0.00041 -0.00013 -0.00438 -0.00455 2.11007 A10 2.11817 0.00027 0.00060 0.00463 0.00495 2.12312 A11 2.03820 -0.00049 -0.00135 -0.00299 -0.00424 2.03396 A12 2.12647 0.00022 0.00100 -0.00159 -0.00050 2.12598 A13 2.10597 -0.00012 0.00045 -0.00006 0.00026 2.10622 A14 2.12847 0.00036 0.00038 0.00090 0.00133 2.12981 A15 2.04873 -0.00025 -0.00080 -0.00084 -0.00158 2.04715 A16 2.10596 -0.00012 0.00044 -0.00005 0.00026 2.10622 A17 2.12847 0.00036 0.00038 0.00090 0.00133 2.12981 A18 2.04874 -0.00025 -0.00079 -0.00085 -0.00158 2.04715 A19 2.15224 0.00039 0.00147 0.00179 0.00326 2.15550 A20 2.15101 0.00015 -0.00081 0.00208 0.00127 2.15228 A21 1.97991 -0.00054 -0.00066 -0.00387 -0.00453 1.97538 A22 2.15128 0.00012 -0.00086 0.00198 0.00111 2.15239 A23 2.15193 0.00042 0.00157 0.00188 0.00345 2.15538 A24 1.97995 -0.00054 -0.00072 -0.00385 -0.00457 1.97538 D1 -0.26547 0.00003 0.01027 0.03843 0.04873 -0.21674 D2 2.82968 0.00031 0.03700 0.03743 0.07444 2.90412 D3 2.90365 -0.00011 0.00179 0.03639 0.03822 2.94188 D4 -0.28438 0.00017 0.02852 0.03540 0.06394 -0.22045 D5 0.02134 0.00003 -0.00282 -0.00322 -0.00604 0.01530 D6 -3.11472 -0.00008 -0.00765 -0.00331 -0.01098 -3.12570 D7 3.13401 0.00017 0.00603 -0.00110 0.00496 3.13897 D8 -0.00206 0.00006 0.00121 -0.00119 0.00003 -0.00203 D9 0.37537 -0.00013 -0.01357 -0.05489 -0.06837 0.30699 D10 -2.71944 -0.00038 -0.04043 -0.05369 -0.09412 -2.81355 D11 -2.71911 -0.00038 -0.04065 -0.05374 -0.09439 -2.81350 D12 0.46927 -0.00064 -0.06752 -0.05254 -0.12014 0.34914 D13 -3.08152 -0.00038 -0.03166 0.00627 -0.02535 -3.10687 D14 0.05138 -0.00028 -0.03238 0.00629 -0.02605 0.02533 D15 0.01071 -0.00010 -0.00323 0.00530 0.00202 0.01273 D16 -3.13957 0.00000 -0.00395 0.00532 0.00132 -3.13825 D17 -0.26547 0.00003 0.01032 0.03839 0.04874 -0.21673 D18 2.90362 -0.00011 0.00182 0.03639 0.03824 2.94186 D19 2.83000 0.00030 0.03684 0.03734 0.07419 2.90419 D20 -0.28410 0.00016 0.02834 0.03534 0.06369 -0.22041 D21 -3.13922 0.00000 -0.00432 0.00541 0.00104 -3.13818 D22 0.01114 -0.00011 -0.00365 0.00534 0.00164 0.01279 D23 0.05139 -0.00028 -0.03253 0.00644 -0.02604 0.02535 D24 -3.08143 -0.00038 -0.03185 0.00637 -0.02544 -3.10687 D25 0.02134 0.00003 -0.00287 -0.00318 -0.00606 0.01528 D26 -3.11467 -0.00008 -0.00772 -0.00329 -0.01103 -3.12570 D27 3.13404 0.00017 0.00601 -0.00110 0.00494 3.13898 D28 -0.00197 0.00005 0.00116 -0.00120 -0.00003 -0.00199 D29 0.11000 -0.00006 -0.00111 -0.01582 -0.01694 0.09307 D30 -3.03687 0.00005 0.00351 -0.01573 -0.01222 -3.04909 D31 -3.03692 0.00005 0.00353 -0.01572 -0.01219 -3.04911 D32 0.09939 0.00016 0.00815 -0.01562 -0.00747 0.09191 Item Value Threshold Converged? Maximum Force 0.001269 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.227376 0.001800 NO RMS Displacement 0.061030 0.001200 NO Predicted change in Energy=-1.398264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.891284 0.604188 -0.154814 2 6 0 -0.430042 0.528484 0.025422 3 6 0 0.314513 1.816923 -0.024606 4 6 0 -0.480959 3.045251 0.153884 5 6 0 -1.826792 3.028767 0.105721 6 6 0 -2.549104 1.778478 -0.108183 7 1 0 -2.411921 -0.339737 -0.310998 8 1 0 0.076697 3.967783 0.310110 9 1 0 -2.419786 3.934186 0.222182 10 1 0 -3.629534 1.840044 -0.225941 11 6 0 0.177107 -0.647944 0.246885 12 1 0 1.238819 -0.748205 0.415357 13 1 0 -0.349584 -1.589481 0.282760 14 6 0 1.637215 1.878198 -0.244518 15 1 0 2.190103 2.804587 -0.280325 16 1 0 2.254352 1.008204 -0.411679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474260 0.000000 3 C 2.520559 1.488939 0.000000 4 C 2.836036 2.520558 1.474253 0.000000 5 C 2.439390 2.865096 2.463887 1.346796 0.000000 6 C 1.346796 2.463891 2.865094 2.439388 1.459695 7 H 1.089243 2.189710 3.488072 3.924649 3.444248 8 H 3.924650 3.488067 2.189701 1.089244 2.132322 9 H 3.392688 3.949254 3.467001 2.133992 1.088572 10 H 2.133990 3.467005 3.949250 3.392685 2.184706 11 C 2.451007 1.342259 2.483578 3.752518 4.189719 12 H 3.457109 2.137072 2.761846 4.173285 4.874358 13 H 2.716706 2.135058 3.484119 4.638385 4.851979 14 C 3.752526 2.483575 1.342258 2.450999 3.666854 15 H 4.638450 3.484147 2.135114 2.716804 4.041625 16 H 4.173189 2.761731 2.137014 3.457072 4.583243 6 7 8 9 10 6 C 0.000000 7 H 2.132320 0.000000 8 H 3.444249 5.013354 0.000000 9 H 2.184706 4.307059 2.498257 0.000000 10 H 1.088571 2.498251 4.307060 2.459621 0.000000 11 C 3.666855 2.666326 4.617252 5.266914 4.572107 12 H 4.583294 3.744642 4.858204 5.945375 5.550779 13 H 4.041519 2.483475 5.573657 5.899178 4.772682 14 C 4.189725 4.617267 2.666306 4.572105 5.266919 15 H 4.852073 5.573718 2.483570 4.772796 5.899277 16 H 4.874281 4.858105 3.744632 5.550740 5.945298 11 12 13 14 15 11 C 0.000000 12 H 1.079660 0.000000 13 H 1.079436 1.802318 0.000000 14 C 2.958849 2.737179 4.031153 0.000000 15 H 4.031138 3.743160 5.106359 1.079427 0.000000 16 H 2.737057 2.190952 3.743086 1.079672 1.802324 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 -0.682167 -1.407482 -0.172524 2 6 0 0.621034 -0.744310 0.015400 3 6 0 0.621034 0.744310 -0.015431 4 6 0 -0.682153 1.407488 0.172508 5 6 0 -1.839216 0.720537 0.116263 6 6 0 -1.839223 -0.720522 -0.116247 7 1 0 -0.660798 -2.483151 -0.342610 8 1 0 -0.660767 2.483156 0.342606 9 1 0 -2.805574 1.206249 0.239651 10 1 0 -2.805585 -1.206225 -0.239626 11 6 0 1.735467 -1.461928 0.226873 12 1 0 2.705016 -1.019744 0.400408 13 1 0 1.750530 -2.541036 0.248822 14 6 0 1.735477 1.461925 -0.226859 15 1 0 1.750676 2.541023 -0.248760 16 1 0 2.704982 1.019615 -0.400393 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1956616 2.3548831 1.3785754 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 186.7279704952 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\xylylene_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000256 -0.000001 -0.000025 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873929554945E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-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 0.000585788 0.000031792 0.000322378 2 6 0.000037940 0.000981405 -0.000659422 3 6 -0.000829543 -0.000517159 0.000660498 4 6 0.000263325 -0.000520302 -0.000319209 5 6 -0.000025254 0.000081800 0.000130404 6 6 -0.000081987 -0.000019775 -0.000132168 7 1 0.000050161 -0.000067761 0.000085726 8 1 0.000083375 -0.000009074 -0.000086636 9 1 -0.000043015 -0.000020527 -0.000046012 10 1 -0.000004264 0.000047625 0.000046542 11 6 -0.000474067 -0.000054919 -0.000051699 12 1 0.000070042 -0.000281829 -0.000015110 13 1 0.000117485 -0.000114550 0.000055025 14 6 -0.000186708 0.000419956 0.000049971 15 1 0.000152703 -0.000041660 -0.000055178 16 1 0.000284020 0.000084975 0.000014890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000981405 RMS 0.000304239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000703025 RMS 0.000224046 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 5 4 6 7 8 DE= -1.80D-04 DEPred=-1.40D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 7.1352D-01 7.8034D-01 Trust test= 1.29D+00 RLast= 2.60D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 0 0 -1 1 0 Eigenvalues --- 0.00187 0.00755 0.00995 0.01522 0.01784 Eigenvalues --- 0.02222 0.02326 0.02653 0.02704 0.02954 Eigenvalues --- 0.03136 0.05223 0.05273 0.08891 0.09658 Eigenvalues --- 0.10730 0.10890 0.11196 0.11282 0.12325 Eigenvalues --- 0.12928 0.15384 0.16265 0.17278 0.19366 Eigenvalues --- 0.25885 0.25900 0.27130 0.27253 0.27534 Eigenvalues --- 0.27735 0.28242 0.28249 0.34767 0.41071 Eigenvalues --- 0.50816 0.52053 0.54092 0.59036 0.67027 Eigenvalues --- 0.75199 0.76802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-8.78435087D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.96238 -1.38505 0.42267 Iteration 1 RMS(Cart)= 0.05768289 RMS(Int)= 0.00080435 Iteration 2 RMS(Cart)= 0.00130976 RMS(Int)= 0.00029374 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00029374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78595 -0.00052 0.00007 -0.00096 -0.00102 2.78493 R2 2.54508 -0.00001 -0.00044 0.00040 0.00012 2.54519 R3 2.05837 0.00002 -0.00022 0.00094 0.00072 2.05909 R4 2.81369 -0.00046 0.00016 -0.00167 -0.00182 2.81187 R5 2.53650 0.00026 -0.00076 0.00210 0.00134 2.53785 R6 2.78594 -0.00051 0.00008 -0.00096 -0.00102 2.78492 R7 2.53650 0.00027 -0.00076 0.00210 0.00134 2.53784 R8 2.54508 -0.00001 -0.00044 0.00040 0.00012 2.54519 R9 2.05837 0.00002 -0.00022 0.00094 0.00072 2.05909 R10 2.75842 -0.00015 -0.00238 0.00040 -0.00168 2.75675 R11 2.05710 0.00000 -0.00033 0.00039 0.00007 2.05717 R12 2.05710 0.00000 -0.00032 0.00039 0.00007 2.05717 R13 2.04026 0.00009 0.00013 0.00012 0.00025 2.04051 R14 2.03984 0.00004 0.00023 -0.00009 0.00014 2.03998 R15 2.03982 0.00004 0.00026 -0.00010 0.00016 2.03998 R16 2.04028 0.00009 0.00011 0.00011 0.00023 2.04051 A1 2.12311 0.00019 0.00444 0.00049 0.00426 2.12737 A2 2.03397 -0.00018 -0.00336 0.00099 -0.00202 2.03195 A3 2.12597 -0.00001 -0.00102 -0.00150 -0.00218 2.12379 A4 2.03431 0.00002 0.00366 0.00210 0.00466 2.03898 A5 2.11007 -0.00070 -0.00430 -0.00295 -0.00657 2.10351 A6 2.13860 0.00069 0.00055 0.00077 0.00200 2.14060 A7 2.03432 0.00001 0.00368 0.00209 0.00467 2.03899 A8 2.13860 0.00069 0.00053 0.00079 0.00200 2.14060 A9 2.11007 -0.00070 -0.00431 -0.00295 -0.00657 2.10350 A10 2.12312 0.00019 0.00443 0.00050 0.00426 2.12737 A11 2.03396 -0.00018 -0.00334 0.00098 -0.00202 2.03195 A12 2.12598 -0.00001 -0.00103 -0.00150 -0.00219 2.12379 A13 2.10622 -0.00018 0.00000 0.00008 -0.00016 2.10606 A14 2.12981 0.00014 0.00108 -0.00111 0.00009 2.12990 A15 2.04715 0.00003 -0.00108 0.00102 0.00007 2.04722 A16 2.10622 -0.00018 0.00001 0.00008 -0.00016 2.10606 A17 2.12981 0.00014 0.00107 -0.00110 0.00010 2.12990 A18 2.04715 0.00003 -0.00109 0.00103 0.00007 2.04722 A19 2.15550 0.00025 0.00233 -0.00015 0.00218 2.15768 A20 2.15228 0.00004 0.00167 -0.00049 0.00118 2.15345 A21 1.97538 -0.00030 -0.00400 0.00065 -0.00335 1.97203 A22 2.15239 0.00003 0.00154 -0.00048 0.00106 2.15345 A23 2.15538 0.00027 0.00246 -0.00016 0.00229 2.15767 A24 1.97538 -0.00030 -0.00400 0.00066 -0.00334 1.97204 D1 -0.21674 0.00015 0.04127 0.01413 0.05552 -0.16123 D2 2.90412 0.00006 0.05136 0.01025 0.06170 2.96582 D3 2.94188 0.00012 0.03580 0.01556 0.05142 2.99330 D4 -0.22045 0.00004 0.04589 0.01168 0.05761 -0.16284 D5 0.01530 -0.00002 -0.00427 0.00011 -0.00415 0.01115 D6 -3.12570 -0.00003 -0.00637 0.00217 -0.00421 -3.12991 D7 3.13897 0.00000 0.00147 -0.00137 0.00017 3.13914 D8 -0.00203 0.00000 -0.00063 0.00070 0.00010 -0.00193 D9 0.30699 -0.00022 -0.05836 -0.02049 -0.07879 0.22820 D10 -2.81355 -0.00011 -0.06841 -0.01654 -0.08491 -2.89847 D11 -2.81350 -0.00011 -0.06855 -0.01649 -0.08501 -2.89851 D12 0.34914 0.00000 -0.07860 -0.01255 -0.09113 0.25800 D13 -3.10687 0.00000 -0.00703 -0.00423 -0.01123 -3.11810 D14 0.02533 0.00003 -0.00732 -0.00174 -0.00902 0.01631 D15 0.01273 -0.00010 0.00372 -0.00834 -0.00465 0.00808 D16 -3.13825 -0.00007 0.00343 -0.00584 -0.00244 -3.14070 D17 -0.21673 0.00015 0.04125 0.01414 0.05551 -0.16122 D18 2.94186 0.00012 0.03581 0.01556 0.05143 2.99330 D19 2.90419 0.00006 0.05120 0.01031 0.06160 2.96579 D20 -0.22041 0.00004 0.04576 0.01173 0.05753 -0.16288 D21 -3.13818 -0.00007 0.00337 -0.00590 -0.00256 -3.14074 D22 0.01279 -0.00010 0.00358 -0.00832 -0.00477 0.00802 D23 0.02535 0.00003 -0.00723 -0.00184 -0.00904 0.01631 D24 -3.10687 0.00000 -0.00702 -0.00427 -0.01125 -3.11812 D25 0.01528 -0.00002 -0.00425 0.00010 -0.00414 0.01115 D26 -3.12570 -0.00003 -0.00638 0.00217 -0.00422 -3.12992 D27 3.13898 0.00000 0.00146 -0.00137 0.00015 3.13914 D28 -0.00199 0.00000 -0.00066 0.00070 0.00007 -0.00193 D29 0.09307 -0.00005 -0.01569 -0.00787 -0.02360 0.06947 D30 -3.04909 -0.00005 -0.01369 -0.00984 -0.02354 -3.07263 D31 -3.04911 -0.00005 -0.01367 -0.00984 -0.02351 -3.07263 D32 0.09191 -0.00005 -0.01166 -0.01181 -0.02345 0.06846 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.199715 0.001800 NO RMS Displacement 0.057710 0.001200 NO Predicted change in Energy=-3.814366D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.897023 0.604050 -0.111772 2 6 0 -0.431163 0.529508 0.020694 3 6 0 0.313058 1.817364 -0.019814 4 6 0 -0.483643 3.050259 0.110867 5 6 0 -1.829973 3.034380 0.076684 6 6 0 -2.555586 1.778468 -0.079167 7 1 0 -2.422430 -0.343769 -0.225220 8 1 0 0.075060 3.978837 0.224344 9 1 0 -2.420540 3.944857 0.162281 10 1 0 -3.639220 1.835437 -0.166079 11 6 0 0.179317 -0.655129 0.186577 12 1 0 1.246330 -0.765896 0.309719 13 1 0 -0.348548 -1.596286 0.216953 14 6 0 1.644460 1.879869 -0.184209 15 1 0 2.196330 2.807154 -0.214606 16 1 0 2.273372 1.010623 -0.305994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473719 0.000000 3 C 2.522904 1.487978 0.000000 4 C 2.833929 2.522910 1.473716 0.000000 5 C 2.438548 2.869528 2.466378 1.346858 0.000000 6 C 1.346858 2.466383 2.869521 2.438547 1.458807 7 H 1.089625 2.188202 3.492217 3.923172 3.442970 8 H 3.923172 3.492221 2.188200 1.089625 2.131421 9 H 3.392664 3.955032 3.468709 2.134132 1.088606 10 H 2.134131 3.468712 3.955025 3.392663 2.183981 11 C 2.446576 1.342970 2.484694 3.764990 4.202595 12 H 3.454718 2.139063 2.766374 4.194686 4.894900 13 H 2.710593 2.136432 3.485224 4.649719 4.863884 14 C 3.764979 2.484688 1.342969 2.446570 3.670511 15 H 4.649708 3.485220 2.136432 2.710588 4.043216 16 H 4.194666 2.766353 2.139057 3.454710 4.591239 6 7 8 9 10 6 C 0.000000 7 H 2.131420 0.000000 8 H 3.442969 5.012433 0.000000 9 H 2.183981 4.306097 2.496603 0.000000 10 H 1.088606 2.496601 4.306097 2.458181 0.000000 11 C 3.670519 2.652472 4.635293 5.283911 4.572583 12 H 4.591251 3.731507 4.887909 5.971504 5.555351 13 H 4.043225 2.462783 5.591198 5.916114 4.769902 14 C 4.202583 4.635282 2.652471 4.572577 5.283899 15 H 4.863871 5.591186 2.462784 4.769895 5.916099 16 H 4.894882 4.887888 3.731505 5.555342 5.971486 11 12 13 14 15 11 C 0.000000 12 H 1.079791 0.000000 13 H 1.079509 1.800496 0.000000 14 C 2.951329 2.720762 4.026992 0.000000 15 H 4.026995 3.734181 5.104207 1.079510 0.000000 16 H 2.720739 2.142414 3.734155 1.079792 1.800503 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 -0.685857 -1.411187 -0.127882 2 6 0 0.620715 -0.743894 0.011537 3 6 0 0.620696 0.743905 -0.011517 4 6 0 -0.685886 1.411177 0.127886 5 6 0 -1.843659 0.724249 0.086425 6 6 0 -1.843643 -0.724281 -0.086431 7 1 0 -0.666619 -2.493312 -0.254047 8 1 0 -0.666668 2.493302 0.254053 9 1 0 -2.810476 1.216040 0.178453 10 1 0 -2.810450 -1.216091 -0.178464 11 6 0 1.742117 -1.466032 0.168200 12 1 0 2.721474 -1.029539 0.295808 13 1 0 1.755991 -2.545306 0.185906 14 6 0 1.742080 1.466061 -0.168211 15 1 0 1.755931 2.545337 -0.185957 16 1 0 2.721444 1.029575 -0.295789 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2057231 2.3553279 1.3702257 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 186.7004970188 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\xylylene_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 0.000000 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873221171677E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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 0.000149754 0.000032477 0.000191620 2 6 0.000140301 0.000236332 -0.000438702 3 6 -0.000134275 -0.000241007 0.000436703 4 6 0.000045222 -0.000145143 -0.000190362 5 6 0.000148799 0.000154741 0.000101047 6 6 -0.000059429 -0.000206461 -0.000100871 7 1 -0.000012416 -0.000005984 0.000044887 8 1 -0.000000954 0.000013741 -0.000045028 9 1 0.000001905 0.000013817 -0.000033338 10 1 -0.000011099 -0.000008516 0.000033163 11 6 -0.000231100 0.000010580 0.000040898 12 1 0.000021572 -0.000059963 0.000024922 13 1 -0.000000563 -0.000001997 -0.000035500 14 6 -0.000122811 0.000194631 -0.000039242 15 1 0.000001567 0.000000891 0.000035715 16 1 0.000063527 0.000011857 -0.000025911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438702 RMS 0.000136610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334754 RMS 0.000095001 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 7 8 9 DE= -7.08D-05 DEPred=-3.81D-05 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 1.2000D+00 7.2017D-01 Trust test= 1.86D+00 RLast= 2.40D-01 DXMaxT set to 7.20D-01 ITU= 1 1 1 0 0 0 -1 1 0 Eigenvalues --- 0.00096 0.00755 0.01004 0.01522 0.01812 Eigenvalues --- 0.02249 0.02326 0.02653 0.02757 0.02938 Eigenvalues --- 0.03136 0.05224 0.05288 0.08892 0.09542 Eigenvalues --- 0.10715 0.10891 0.11197 0.11331 0.12299 Eigenvalues --- 0.12928 0.15390 0.16321 0.17382 0.19372 Eigenvalues --- 0.25856 0.25895 0.27134 0.27244 0.27534 Eigenvalues --- 0.27735 0.28238 0.28247 0.34003 0.42562 Eigenvalues --- 0.51002 0.52118 0.54092 0.59643 0.67496 Eigenvalues --- 0.75221 0.77617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.10299613D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70054 -0.54914 -0.33893 0.18753 Iteration 1 RMS(Cart)= 0.04615488 RMS(Int)= 0.00055518 Iteration 2 RMS(Cart)= 0.00083624 RMS(Int)= 0.00030007 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00030007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78493 -0.00015 -0.00058 0.00010 -0.00061 2.78431 R2 2.54519 -0.00009 0.00014 -0.00038 -0.00009 2.54510 R3 2.05909 0.00001 0.00042 0.00015 0.00057 2.05966 R4 2.81187 -0.00012 -0.00131 0.00015 -0.00146 2.81041 R5 2.53785 -0.00005 0.00085 -0.00007 0.00078 2.53863 R6 2.78492 -0.00014 -0.00057 0.00010 -0.00061 2.78432 R7 2.53784 -0.00004 0.00085 -0.00007 0.00078 2.53863 R8 2.54519 -0.00009 0.00014 -0.00039 -0.00009 2.54510 R9 2.05909 0.00001 0.00042 0.00015 0.00057 2.05966 R10 2.75675 0.00012 -0.00122 0.00047 -0.00045 2.75630 R11 2.05717 0.00001 -0.00010 0.00020 0.00010 2.05727 R12 2.05717 0.00001 -0.00010 0.00020 0.00010 2.05727 R13 2.04051 0.00003 0.00024 -0.00008 0.00016 2.04067 R14 2.03998 0.00000 0.00016 -0.00010 0.00006 2.04003 R15 2.03998 0.00000 0.00017 -0.00011 0.00006 2.04004 R16 2.04051 0.00003 0.00023 -0.00007 0.00015 2.04066 A1 2.12737 0.00006 0.00359 -0.00018 0.00271 2.13009 A2 2.03195 -0.00003 -0.00173 0.00060 -0.00078 2.03117 A3 2.12379 -0.00004 -0.00185 -0.00041 -0.00191 2.12188 A4 2.03898 0.00001 0.00367 0.00034 0.00286 2.04184 A5 2.10351 -0.00033 -0.00526 -0.00036 -0.00494 2.09856 A6 2.14060 0.00032 0.00140 0.00002 0.00210 2.14270 A7 2.03899 0.00001 0.00368 0.00032 0.00286 2.04184 A8 2.14060 0.00032 0.00139 0.00004 0.00211 2.14270 A9 2.10350 -0.00033 -0.00526 -0.00037 -0.00495 2.09856 A10 2.12737 0.00006 0.00358 -0.00017 0.00271 2.13008 A11 2.03195 -0.00003 -0.00173 0.00059 -0.00078 2.03117 A12 2.12379 -0.00004 -0.00185 -0.00041 -0.00191 2.12188 A13 2.10606 -0.00006 -0.00018 0.00021 -0.00023 2.10583 A14 2.12990 0.00002 0.00018 -0.00041 -0.00010 2.12981 A15 2.04722 0.00004 0.00000 0.00019 0.00033 2.04755 A16 2.10606 -0.00006 -0.00018 0.00021 -0.00024 2.10583 A17 2.12990 0.00002 0.00018 -0.00041 -0.00010 2.12981 A18 2.04722 0.00004 0.00000 0.00020 0.00033 2.04755 A19 2.15768 0.00008 0.00167 -0.00053 0.00113 2.15881 A20 2.15345 -0.00005 0.00121 -0.00121 0.00001 2.15346 A21 1.97203 -0.00004 -0.00287 0.00174 -0.00113 1.97090 A22 2.15345 -0.00005 0.00112 -0.00114 -0.00002 2.15344 A23 2.15767 0.00008 0.00175 -0.00058 0.00117 2.15884 A24 1.97204 -0.00004 -0.00286 0.00172 -0.00114 1.97090 D1 -0.16123 0.00009 0.04377 0.00246 0.04633 -0.11489 D2 2.96582 0.00001 0.04549 0.00230 0.04788 3.01370 D3 2.99330 0.00008 0.04138 0.00223 0.04366 3.03696 D4 -0.16284 0.00000 0.04310 0.00207 0.04521 -0.11763 D5 0.01115 -0.00001 -0.00313 0.00039 -0.00272 0.00843 D6 -3.12991 -0.00001 -0.00275 0.00066 -0.00210 -3.13201 D7 3.13914 0.00000 -0.00060 0.00064 0.00010 3.13924 D8 -0.00193 0.00000 -0.00022 0.00091 0.00072 -0.00121 D9 0.22820 -0.00013 -0.06225 -0.00374 -0.06595 0.16225 D10 -2.89847 -0.00004 -0.06390 -0.00364 -0.06750 -2.96597 D11 -2.89851 -0.00004 -0.06395 -0.00357 -0.06748 -2.96599 D12 0.25800 0.00005 -0.06561 -0.00347 -0.06902 0.18898 D13 -3.11810 0.00006 -0.00400 0.00013 -0.00386 -3.12196 D14 0.01631 0.00007 -0.00238 0.00093 -0.00145 0.01487 D15 0.00808 -0.00003 -0.00217 -0.00004 -0.00222 0.00586 D16 -3.14070 -0.00001 -0.00055 0.00076 0.00020 -3.14050 D17 -0.16122 0.00009 0.04375 0.00247 0.04632 -0.11490 D18 2.99330 0.00008 0.04138 0.00223 0.04366 3.03696 D19 2.96579 0.00001 0.04542 0.00238 0.04789 3.01368 D20 -0.16288 0.00000 0.04305 0.00214 0.04523 -0.11765 D21 -3.14074 -0.00001 -0.00058 0.00083 0.00023 -3.14051 D22 0.00802 -0.00003 -0.00221 0.00004 -0.00218 0.00584 D23 0.01631 0.00007 -0.00237 0.00092 -0.00143 0.01488 D24 -3.11812 0.00006 -0.00399 0.00014 -0.00384 -3.12196 D25 0.01115 -0.00001 -0.00312 0.00038 -0.00271 0.00844 D26 -3.12992 -0.00001 -0.00275 0.00066 -0.00209 -3.13201 D27 3.13914 0.00000 -0.00060 0.00065 0.00010 3.13924 D28 -0.00193 0.00000 -0.00024 0.00092 0.00072 -0.00121 D29 0.06947 -0.00003 -0.01883 -0.00192 -0.02077 0.04870 D30 -3.07263 -0.00003 -0.01919 -0.00217 -0.02136 -3.09399 D31 -3.07263 -0.00003 -0.01918 -0.00218 -0.02136 -3.09398 D32 0.06846 -0.00004 -0.01954 -0.00243 -0.02195 0.04651 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.153095 0.001800 NO RMS Displacement 0.046170 0.001200 NO Predicted change in Energy=-1.651594D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.899817 0.603832 -0.077372 2 6 0 -0.431241 0.529864 0.015945 3 6 0 0.312706 1.817247 -0.015074 4 6 0 -0.484806 3.052759 0.076464 5 6 0 -1.831323 3.037523 0.052861 6 6 0 -2.559013 1.778085 -0.055350 7 1 0 -2.428512 -0.346061 -0.155604 8 1 0 0.074096 3.985196 0.154721 9 1 0 -2.420185 3.951282 0.111698 10 1 0 -3.644672 1.831961 -0.115502 11 6 0 0.179790 -0.660229 0.138419 12 1 0 1.249427 -0.777931 0.228705 13 1 0 -0.350107 -1.600497 0.161056 14 6 0 1.649063 1.882027 -0.136042 15 1 0 2.199118 2.810648 -0.158670 16 1 0 2.285279 1.014017 -0.224996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473396 0.000000 3 C 2.524186 1.487203 0.000000 4 C 2.832519 2.524189 1.473396 0.000000 5 C 2.438135 2.872272 2.467904 1.346809 0.000000 6 C 1.346809 2.467905 2.872269 2.438135 1.458570 7 H 1.089924 2.187639 3.494843 3.922221 3.442199 8 H 3.922221 3.494845 2.187640 1.089924 2.130511 9 H 3.392927 3.958683 3.469708 2.134075 1.088658 10 H 2.134075 3.469708 3.958680 3.392927 2.184025 11 C 2.443191 1.343384 2.485782 3.772507 4.210138 12 H 3.452635 2.140149 2.769805 4.207722 4.907100 13 H 2.705090 2.136838 3.485873 4.655973 4.870003 14 C 3.772503 2.485782 1.343384 2.443189 3.672049 15 H 4.655955 3.485865 2.136824 2.705061 4.042359 16 H 4.207740 2.769827 2.140161 3.452639 4.595453 6 7 8 9 10 6 C 0.000000 7 H 2.130511 0.000000 8 H 3.442199 5.011899 0.000000 9 H 2.184025 4.305656 2.494882 0.000000 10 H 1.088658 2.494881 4.305656 2.458152 0.000000 11 C 3.672052 2.643556 4.646656 5.294017 4.571871 12 H 4.595446 3.723096 4.906552 5.987086 5.557178 13 H 4.042390 2.448193 5.601781 5.925361 4.765754 14 C 4.210134 4.646653 2.643555 4.571867 5.294012 15 H 4.869977 5.601766 2.448162 4.765722 5.925334 16 H 4.907112 4.906573 3.723093 5.557183 5.987098 11 12 13 14 15 11 C 0.000000 12 H 1.079875 0.000000 13 H 1.079540 1.799917 0.000000 14 C 2.949095 2.714429 4.026527 0.000000 15 H 4.026529 3.732274 5.104799 1.079541 0.000000 16 H 2.714453 2.118941 3.732289 1.079872 1.799918 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 -0.687731 -1.413253 -0.092256 2 6 0 0.620883 -0.743564 0.007447 3 6 0 0.620877 0.743565 -0.007436 4 6 0 -0.687740 1.413249 0.092262 5 6 0 -1.845992 0.726640 0.061991 6 6 0 -1.845987 -0.726651 -0.061997 7 1 0 -0.670283 -2.499312 -0.182291 8 1 0 -0.670299 2.499308 0.182298 9 1 0 -2.812991 1.222502 0.126868 10 1 0 -2.812983 -1.222519 -0.126879 11 6 0 1.745459 -1.469546 0.121288 12 1 0 2.730537 -1.037280 0.215603 13 1 0 1.757118 -2.548968 0.132204 14 6 0 1.745446 1.469555 -0.121295 15 1 0 1.757067 2.548978 -0.132218 16 1 0 2.730536 1.037320 -0.215611 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2096960 2.3565873 1.3653388 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 186.6835822034 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\xylylene_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 0.000000 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872992649560E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176616 -0.000003981 0.000037254 2 6 0.000087484 -0.000263191 -0.000050318 3 6 0.000271776 0.000053959 0.000049511 4 6 -0.000084992 0.000154398 -0.000037327 5 6 0.000036990 0.000021986 0.000005124 6 6 -0.000000549 -0.000043044 -0.000004742 7 1 0.000004742 0.000025466 0.000002054 8 1 -0.000019671 -0.000016860 -0.000001983 9 1 0.000009422 -0.000014973 0.000000513 10 1 0.000017691 -0.000000683 -0.000000638 11 6 0.000035319 0.000114934 -0.000014092 12 1 -0.000010680 0.000040273 -0.000016975 13 1 -0.000019905 0.000022517 -0.000001381 14 6 -0.000081960 -0.000084622 0.000014953 15 1 -0.000027901 0.000005432 0.000001159 16 1 -0.000041149 -0.000011609 0.000016889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271776 RMS 0.000074172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158249 RMS 0.000048794 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 8 9 10 DE= -2.29D-05 DEPred=-1.65D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 1.2112D+00 5.7711D-01 Trust test= 1.38D+00 RLast= 1.92D-01 DXMaxT set to 7.20D-01 ITU= 1 1 1 1 0 0 0 -1 1 0 Eigenvalues --- 0.00061 0.00755 0.01003 0.01522 0.01810 Eigenvalues --- 0.02242 0.02326 0.02653 0.02685 0.02931 Eigenvalues --- 0.03136 0.05224 0.05284 0.08892 0.09582 Eigenvalues --- 0.10704 0.10891 0.11197 0.11318 0.12301 Eigenvalues --- 0.12929 0.15394 0.16370 0.17445 0.19375 Eigenvalues --- 0.25856 0.25902 0.27138 0.27253 0.27534 Eigenvalues --- 0.27735 0.28243 0.28250 0.34683 0.43041 Eigenvalues --- 0.51021 0.52159 0.54092 0.59921 0.68042 Eigenvalues --- 0.75234 0.78474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.73567614D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09491 -0.05239 0.07504 -0.16531 0.04775 Iteration 1 RMS(Cart)= 0.01415436 RMS(Int)= 0.00012376 Iteration 2 RMS(Cart)= 0.00007892 RMS(Int)= 0.00011555 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78431 0.00013 -0.00010 0.00020 0.00005 2.78437 R2 2.54510 -0.00002 -0.00006 0.00000 0.00000 2.54510 R3 2.05966 -0.00002 0.00006 -0.00004 0.00002 2.05968 R4 2.81041 0.00007 -0.00019 0.00034 0.00003 2.81044 R5 2.53863 -0.00016 0.00004 0.00002 0.00006 2.53869 R6 2.78432 0.00013 -0.00010 0.00020 0.00005 2.78437 R7 2.53863 -0.00016 0.00004 0.00002 0.00006 2.53869 R8 2.54510 -0.00002 -0.00006 0.00000 0.00000 2.54510 R9 2.05966 -0.00002 0.00006 -0.00003 0.00002 2.05968 R10 2.75630 0.00005 -0.00042 0.00013 -0.00017 2.75613 R11 2.05727 -0.00002 -0.00002 0.00002 -0.00001 2.05726 R12 2.05727 -0.00002 -0.00002 0.00002 -0.00001 2.05726 R13 2.04067 -0.00002 0.00004 -0.00005 -0.00001 2.04066 R14 2.04003 -0.00001 0.00004 -0.00004 0.00000 2.04003 R15 2.04004 -0.00001 0.00004 -0.00004 0.00000 2.04004 R16 2.04066 -0.00002 0.00004 -0.00005 -0.00001 2.04065 A1 2.13009 -0.00004 0.00098 -0.00017 0.00055 2.13063 A2 2.03117 0.00003 -0.00058 0.00031 -0.00013 2.03104 A3 2.12188 0.00001 -0.00039 -0.00014 -0.00040 2.12148 A4 2.04184 0.00000 0.00092 0.00019 0.00065 2.04249 A5 2.09856 0.00012 -0.00127 0.00019 -0.00084 2.09772 A6 2.14270 -0.00012 0.00035 -0.00038 0.00021 2.14291 A7 2.04184 0.00000 0.00092 0.00018 0.00064 2.04249 A8 2.14270 -0.00012 0.00035 -0.00038 0.00021 2.14292 A9 2.09856 0.00012 -0.00128 0.00019 -0.00084 2.09772 A10 2.13008 -0.00004 0.00098 -0.00016 0.00055 2.13063 A11 2.03117 0.00003 -0.00057 0.00031 -0.00013 2.03104 A12 2.12188 0.00001 -0.00039 -0.00014 -0.00040 2.12148 A13 2.10583 0.00004 -0.00003 0.00018 0.00005 2.10588 A14 2.12981 -0.00002 0.00013 -0.00026 -0.00008 2.12972 A15 2.04755 -0.00002 -0.00010 0.00008 0.00003 2.04758 A16 2.10583 0.00004 -0.00003 0.00018 0.00005 2.10588 A17 2.12981 -0.00002 0.00013 -0.00026 -0.00008 2.12972 A18 2.04755 -0.00002 -0.00010 0.00008 0.00003 2.04758 A19 2.15881 -0.00003 0.00049 -0.00034 0.00015 2.15896 A20 2.15346 -0.00001 0.00025 -0.00047 -0.00022 2.15324 A21 1.97090 0.00005 -0.00074 0.00081 0.00007 1.97097 A22 2.15344 -0.00001 0.00023 -0.00043 -0.00020 2.15323 A23 2.15884 -0.00004 0.00052 -0.00037 0.00014 2.15898 A24 1.97090 0.00005 -0.00074 0.00081 0.00006 1.97097 D1 -0.11489 0.00003 0.01185 0.00209 0.01398 -0.10092 D2 3.01370 0.00002 0.01363 0.00149 0.01514 3.02884 D3 3.03696 0.00001 0.01071 0.00205 0.01278 3.04974 D4 -0.11763 0.00000 0.01249 0.00144 0.01394 -0.10368 D5 0.00843 0.00000 -0.00097 -0.00007 -0.00103 0.00740 D6 -3.13201 -0.00001 -0.00119 0.00010 -0.00110 -3.13310 D7 3.13924 0.00001 0.00023 -0.00002 0.00023 3.13946 D8 -0.00121 0.00000 0.00000 0.00015 0.00017 -0.00104 D9 0.16225 -0.00003 -0.01681 -0.00298 -0.01976 0.14250 D10 -2.96597 -0.00003 -0.01858 -0.00240 -0.02096 -2.98692 D11 -2.96599 -0.00003 -0.01860 -0.00236 -0.02094 -2.98693 D12 0.18898 -0.00002 -0.02037 -0.00178 -0.02215 0.16684 D13 -3.12196 -0.00001 -0.00186 -0.00020 -0.00205 -3.12401 D14 0.01487 0.00000 -0.00158 0.00016 -0.00140 0.01346 D15 0.00586 -0.00002 0.00003 -0.00083 -0.00081 0.00504 D16 -3.14050 -0.00001 0.00031 -0.00047 -0.00017 -3.14067 D17 -0.11490 0.00003 0.01185 0.00210 0.01398 -0.10092 D18 3.03696 0.00001 0.01071 0.00204 0.01278 3.04974 D19 3.01368 0.00002 0.01360 0.00152 0.01516 3.02883 D20 -0.11765 0.00000 0.01247 0.00147 0.01396 -0.10369 D21 -3.14051 -0.00001 0.00030 -0.00045 -0.00016 -3.14067 D22 0.00584 -0.00002 0.00001 -0.00080 -0.00080 0.00504 D23 0.01488 0.00000 -0.00157 0.00015 -0.00141 0.01347 D24 -3.12196 -0.00001 -0.00186 -0.00020 -0.00205 -3.12401 D25 0.00844 0.00000 -0.00097 -0.00008 -0.00104 0.00740 D26 -3.13201 -0.00001 -0.00120 0.00010 -0.00110 -3.13310 D27 3.13924 0.00001 0.00022 -0.00002 0.00023 3.13946 D28 -0.00121 0.00000 0.00000 0.00016 0.00017 -0.00104 D29 0.04870 -0.00001 -0.00490 -0.00101 -0.00592 0.04279 D30 -3.09399 0.00000 -0.00468 -0.00117 -0.00586 -3.09984 D31 -3.09398 0.00000 -0.00468 -0.00118 -0.00586 -3.09984 D32 0.04651 0.00000 -0.00446 -0.00135 -0.00580 0.04071 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.048678 0.001800 NO RMS Displacement 0.014154 0.001200 NO Predicted change in Energy=-2.489042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900660 0.603750 -0.066699 2 6 0 -0.431343 0.529887 0.014732 3 6 0 0.312636 1.817325 -0.013870 4 6 0 -0.485145 3.053522 0.065785 5 6 0 -1.831715 3.038279 0.045608 6 6 0 -2.559874 1.778050 -0.048096 7 1 0 -2.430143 -0.346529 -0.134368 8 1 0 0.073710 3.986828 0.133479 9 1 0 -2.420222 3.952727 0.096698 10 1 0 -3.645962 1.831279 -0.100498 11 6 0 0.180203 -0.661304 0.123572 12 1 0 1.250561 -0.780259 0.202948 13 1 0 -0.350123 -1.601370 0.144437 14 6 0 1.650186 1.882219 -0.121192 15 1 0 2.199862 2.811106 -0.142044 16 1 0 2.287830 1.014214 -0.199236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473424 0.000000 3 C 2.524724 1.487219 0.000000 4 C 2.832422 2.524725 1.473425 0.000000 5 C 2.438093 2.872982 2.468300 1.346808 0.000000 6 C 1.346808 2.468300 2.872982 2.438093 1.458483 7 H 1.089937 2.187587 3.495657 3.922171 3.442010 8 H 3.922171 3.495658 2.187588 1.089937 2.130284 9 H 3.392977 3.959570 3.469968 2.134022 1.088653 10 H 2.134022 3.469968 3.959570 3.392977 2.183962 11 C 2.442653 1.343417 2.485967 3.774382 4.211984 12 H 3.452301 2.140259 2.770227 4.210625 4.909829 13 H 2.703942 2.136744 3.485942 4.657514 4.871471 14 C 3.774382 2.485969 1.343417 2.442652 3.672592 15 H 4.657507 3.485940 2.136738 2.703927 4.042331 16 H 4.210641 2.770245 2.140267 3.452304 4.596460 6 7 8 9 10 6 C 0.000000 7 H 2.130284 0.000000 8 H 3.442010 5.011887 0.000000 9 H 2.183962 4.305473 2.494436 0.000000 10 H 1.088653 2.494436 4.305473 2.458021 0.000000 11 C 3.672593 2.641878 4.649362 5.296434 4.571949 12 H 4.596454 3.721489 4.910695 5.990584 5.557711 13 H 4.042345 2.445167 5.604259 5.927528 4.765043 14 C 4.211983 4.649363 2.641877 4.571947 5.296433 15 H 4.871460 5.604254 2.445150 4.765026 5.927516 16 H 4.909840 4.910713 3.721487 5.557715 5.990596 11 12 13 14 15 11 C 0.000000 12 H 1.079869 0.000000 13 H 1.079540 1.799954 0.000000 14 C 2.947926 2.711745 4.025816 0.000000 15 H 4.025817 3.730696 5.104355 1.079541 0.000000 16 H 2.711763 2.111354 3.730709 1.079867 1.799952 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 -0.688307 -1.413880 -0.081215 2 6 0 0.620890 -0.743583 0.006431 3 6 0 0.620891 0.743581 -0.006426 4 6 0 -0.688306 1.413880 0.081218 5 6 0 -1.846601 0.727198 0.054553 6 6 0 -1.846602 -0.727197 -0.054556 7 1 0 -0.671346 -2.500804 -0.160409 8 1 0 -0.671344 2.500804 0.160412 9 1 0 -2.813641 1.223938 0.111561 10 1 0 -2.813642 -1.223936 -0.111566 11 6 0 1.746449 -1.470088 0.106822 12 1 0 2.732773 -1.038410 0.190105 13 1 0 1.757630 -2.549528 0.116251 14 6 0 1.746449 1.470087 -0.106824 15 1 0 1.757615 2.549529 -0.116255 16 1 0 2.732778 1.038426 -0.190112 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2110162 2.3566101 1.3641283 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 186.6788071268 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\xylylene_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000000 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872961820625E-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 -0.000151857 0.000023743 0.000014793 2 6 0.000037467 -0.000198180 -0.000004586 3 6 0.000190281 0.000066309 0.000004332 4 6 -0.000096304 0.000119225 -0.000014942 5 6 0.000045737 0.000004549 -0.000003583 6 6 0.000018861 -0.000041845 0.000003769 7 1 0.000003810 0.000011348 -0.000001071 8 1 -0.000007940 -0.000008984 0.000001099 9 1 0.000004609 -0.000008978 0.000001969 10 1 0.000010094 0.000000488 -0.000002005 11 6 0.000053300 0.000089313 -0.000016576 12 1 -0.000005362 0.000040063 -0.000015944 13 1 -0.000005339 0.000007165 0.000002150 14 6 -0.000050901 -0.000089038 0.000016798 15 1 -0.000008340 0.000000829 -0.000002200 16 1 -0.000038116 -0.000016006 0.000015998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198180 RMS 0.000057650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164445 RMS 0.000048250 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 8 9 10 11 DE= -3.08D-06 DEPred=-2.49D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.90D-02 DXNew= 1.2112D+00 1.7706D-01 Trust test= 1.24D+00 RLast= 5.90D-02 DXMaxT set to 7.20D-01 ITU= 1 1 1 1 1 0 0 0 -1 1 0 Eigenvalues --- 0.00034 0.00755 0.01002 0.01522 0.01804 Eigenvalues --- 0.02234 0.02326 0.02654 0.02710 0.02929 Eigenvalues --- 0.03136 0.05224 0.05283 0.08892 0.09526 Eigenvalues --- 0.10703 0.10891 0.11197 0.11319 0.12325 Eigenvalues --- 0.12928 0.15395 0.16372 0.17460 0.19376 Eigenvalues --- 0.25902 0.25907 0.27073 0.27263 0.27534 Eigenvalues --- 0.27735 0.28243 0.28251 0.35362 0.41469 Eigenvalues --- 0.51213 0.52168 0.54092 0.60242 0.67938 Eigenvalues --- 0.75238 0.77004 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.38222143D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.06941 -2.32201 0.33664 -0.06930 -0.01473 Iteration 1 RMS(Cart)= 0.02435346 RMS(Int)= 0.00014580 Iteration 2 RMS(Cart)= 0.00023429 RMS(Int)= 0.00006211 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78437 0.00010 0.00017 -0.00009 0.00006 2.78443 R2 2.54510 -0.00003 0.00001 -0.00012 -0.00007 2.54502 R3 2.05968 -0.00001 -0.00003 0.00010 0.00007 2.05975 R4 2.81044 0.00003 0.00028 0.00000 0.00022 2.81066 R5 2.53869 -0.00010 0.00003 0.00009 0.00012 2.53881 R6 2.78437 0.00010 0.00017 -0.00009 0.00006 2.78443 R7 2.53869 -0.00010 0.00003 0.00009 0.00012 2.53881 R8 2.54510 -0.00003 0.00001 -0.00012 -0.00007 2.54502 R9 2.05968 -0.00001 -0.00003 0.00010 0.00007 2.05975 R10 2.75613 0.00004 -0.00042 0.00008 -0.00028 2.75585 R11 2.05726 -0.00001 -0.00004 0.00008 0.00004 2.05730 R12 2.05726 -0.00001 -0.00004 0.00008 0.00004 2.05730 R13 2.04066 -0.00001 -0.00004 0.00008 0.00004 2.04070 R14 2.04003 0.00000 0.00000 -0.00003 -0.00003 2.04000 R15 2.04004 0.00000 0.00000 -0.00004 -0.00004 2.04000 R16 2.04065 -0.00001 -0.00004 0.00008 0.00004 2.04070 A1 2.13063 -0.00004 0.00087 -0.00009 0.00064 2.13127 A2 2.03104 0.00002 -0.00031 0.00004 -0.00020 2.03083 A3 2.12148 0.00002 -0.00054 0.00005 -0.00042 2.12106 A4 2.04249 0.00001 0.00107 0.00011 0.00093 2.04342 A5 2.09772 0.00015 -0.00112 0.00027 -0.00072 2.09699 A6 2.14291 -0.00016 0.00009 -0.00038 -0.00018 2.14274 A7 2.04249 0.00001 0.00107 0.00012 0.00093 2.04341 A8 2.14292 -0.00016 0.00009 -0.00039 -0.00018 2.14274 A9 2.09772 0.00015 -0.00111 0.00027 -0.00072 2.09699 A10 2.13063 -0.00004 0.00088 -0.00009 0.00064 2.13127 A11 2.03104 0.00002 -0.00031 0.00004 -0.00020 2.03083 A12 2.12148 0.00002 -0.00054 0.00005 -0.00042 2.12106 A13 2.10588 0.00003 0.00016 0.00007 0.00017 2.10605 A14 2.12972 -0.00002 -0.00012 -0.00007 -0.00016 2.12956 A15 2.04758 -0.00002 -0.00004 0.00000 -0.00001 2.04757 A16 2.10588 0.00003 0.00016 0.00007 0.00017 2.10605 A17 2.12972 -0.00002 -0.00012 -0.00007 -0.00016 2.12956 A18 2.04758 -0.00002 -0.00004 0.00000 -0.00001 2.04757 A19 2.15896 -0.00005 0.00026 -0.00034 -0.00009 2.15888 A20 2.15324 0.00002 -0.00034 0.00025 -0.00009 2.15316 A21 1.97097 0.00003 0.00008 0.00009 0.00017 1.97115 A22 2.15323 0.00002 -0.00031 0.00025 -0.00006 2.15317 A23 2.15898 -0.00005 0.00024 -0.00035 -0.00010 2.15888 A24 1.97097 0.00003 0.00007 0.00010 0.00017 1.97114 D1 -0.10092 0.00001 0.02260 0.00102 0.02363 -0.07729 D2 3.02884 0.00001 0.02552 0.00083 0.02636 3.05520 D3 3.04974 0.00000 0.02030 0.00117 0.02147 3.07121 D4 -0.10368 0.00000 0.02322 0.00098 0.02420 -0.07948 D5 0.00740 0.00000 -0.00189 0.00017 -0.00173 0.00567 D6 -3.13310 -0.00001 -0.00225 0.00026 -0.00200 -3.13510 D7 3.13946 0.00001 0.00053 0.00001 0.00054 3.14000 D8 -0.00104 0.00000 0.00017 0.00010 0.00027 -0.00077 D9 0.14250 -0.00002 -0.03185 -0.00154 -0.03338 0.10911 D10 -2.98692 -0.00002 -0.03484 -0.00136 -0.03620 -3.02312 D11 -2.98693 -0.00002 -0.03483 -0.00136 -0.03619 -3.02312 D12 0.16684 -0.00002 -0.03782 -0.00118 -0.03900 0.12783 D13 -3.12401 -0.00001 -0.00458 0.00047 -0.00410 -3.12811 D14 0.01346 0.00000 -0.00368 0.00062 -0.00306 0.01040 D15 0.00504 -0.00001 -0.00148 0.00028 -0.00120 0.00384 D16 -3.14067 0.00000 -0.00058 0.00043 -0.00016 -3.14083 D17 -0.10092 0.00001 0.02261 0.00101 0.02363 -0.07729 D18 3.04974 0.00000 0.02030 0.00117 0.02147 3.07121 D19 3.02883 0.00001 0.02553 0.00083 0.02637 3.05521 D20 -0.10369 0.00000 0.02323 0.00099 0.02422 -0.07948 D21 -3.14067 0.00000 -0.00059 0.00044 -0.00015 -3.14082 D22 0.00504 -0.00001 -0.00148 0.00029 -0.00119 0.00385 D23 0.01347 0.00000 -0.00370 0.00063 -0.00306 0.01041 D24 -3.12401 -0.00001 -0.00459 0.00048 -0.00410 -3.12811 D25 0.00740 0.00000 -0.00190 0.00017 -0.00173 0.00567 D26 -3.13310 -0.00001 -0.00226 0.00026 -0.00200 -3.13510 D27 3.13946 0.00001 0.00053 0.00001 0.00054 3.14000 D28 -0.00104 0.00000 0.00017 0.00010 0.00027 -0.00077 D29 0.04279 -0.00001 -0.00923 -0.00080 -0.01003 0.03276 D30 -3.09984 0.00000 -0.00888 -0.00089 -0.00977 -3.10961 D31 -3.09984 0.00000 -0.00889 -0.00089 -0.00977 -3.10962 D32 0.04071 0.00000 -0.00854 -0.00097 -0.00952 0.03120 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.084786 0.001800 NO RMS Displacement 0.024352 0.001200 NO Predicted change in Energy=-2.666175D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.902073 0.603696 -0.048301 2 6 0 -0.431733 0.530009 0.012881 3 6 0 0.312334 1.817609 -0.012028 4 6 0 -0.485785 3.054763 0.047381 5 6 0 -1.832390 3.039384 0.033149 6 6 0 -2.561183 1.778089 -0.035636 7 1 0 -2.432611 -0.347149 -0.097953 8 1 0 0.073051 3.989256 0.097056 9 1 0 -2.420466 3.954772 0.071130 10 1 0 -3.647886 1.830480 -0.074926 11 6 0 0.181154 -0.662494 0.097968 12 1 0 1.252679 -0.782427 0.158087 13 1 0 -0.349107 -1.602634 0.116084 14 6 0 1.651665 1.882013 -0.095585 15 1 0 2.201452 2.810870 -0.113682 16 1 0 2.290701 1.013487 -0.154370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473455 0.000000 3 C 2.525569 1.487337 0.000000 4 C 2.832446 2.525568 1.473456 0.000000 5 C 2.438046 2.873885 2.468728 1.346768 0.000000 6 C 1.346768 2.468727 2.873886 2.438046 1.458334 7 H 1.089974 2.187510 3.496896 3.922277 3.441810 8 H 3.922277 3.496895 2.187511 1.089974 2.130035 9 H 3.393038 3.960739 3.470242 2.133910 1.088674 10 H 2.133910 3.470241 3.960740 3.393038 2.183839 11 C 2.442226 1.343479 2.486005 3.776952 4.214554 12 H 3.452012 2.140284 2.770086 4.214088 4.913196 13 H 2.703076 2.136737 3.485969 4.659909 4.873945 14 C 3.776954 2.486006 1.343479 2.442227 3.673516 15 H 4.659915 3.485973 2.136742 2.703085 4.042976 16 H 4.214088 2.770086 2.140283 3.452013 4.597751 6 7 8 9 10 6 C 0.000000 7 H 2.130035 0.000000 8 H 3.441811 5.012063 0.000000 9 H 2.183839 4.305259 2.493891 0.000000 10 H 1.088674 2.493891 4.305260 2.457744 0.000000 11 C 3.673515 2.640000 4.653006 5.299839 4.572348 12 H 4.597751 3.719729 4.915709 5.995049 5.558517 13 H 4.042968 2.441935 5.607835 5.931047 4.764945 14 C 4.214556 4.653007 2.640000 4.572349 5.299841 15 H 4.873953 5.607840 2.441944 4.764954 5.931055 16 H 4.913197 4.915709 3.719730 5.558517 5.995049 11 12 13 14 15 11 C 0.000000 12 H 1.079890 0.000000 13 H 1.079522 1.800061 0.000000 14 C 2.945231 2.706064 4.023762 0.000000 15 H 4.023762 3.726367 5.102662 1.079522 0.000000 16 H 2.706063 2.097719 3.726368 1.079890 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 -0.689257 -1.414856 -0.062184 2 6 0 0.620725 -0.743653 0.004917 3 6 0 0.620729 0.743651 -0.004919 4 6 0 -0.689252 1.414858 0.062184 5 6 0 -1.847508 0.727973 0.041773 6 6 0 -1.847510 -0.727966 -0.041772 7 1 0 -0.672918 -2.503016 -0.122879 8 1 0 -0.672909 2.503018 0.122879 9 1 0 -2.814652 1.225902 0.085457 10 1 0 -2.814657 -1.225892 -0.085456 11 6 0 1.748085 -1.470340 0.081880 12 1 0 2.735896 -1.038695 0.145707 13 1 0 1.759354 -2.549779 0.089048 14 6 0 1.748091 1.470335 -0.081878 15 1 0 1.759373 2.549774 -0.089043 16 1 0 2.735899 1.038684 -0.145710 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2137199 2.3563335 1.3624520 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 186.6736016661 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\xylylene_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872927588276E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-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 -0.000060026 0.000003640 0.000003428 2 6 0.000005200 -0.000087398 0.000000832 3 6 0.000078194 0.000040204 -0.000000608 4 6 -0.000032646 0.000049972 -0.000003480 5 6 0.000017892 0.000022318 -0.000000101 6 6 -0.000010339 -0.000026672 0.000000026 7 1 0.000004959 0.000004693 0.000000518 8 1 -0.000001620 -0.000006657 -0.000000546 9 1 0.000000987 -0.000006415 0.000000672 10 1 0.000006014 0.000002354 -0.000000628 11 6 0.000030280 0.000056792 -0.000011273 12 1 -0.000001609 0.000019933 -0.000008629 13 1 0.000006522 -0.000006781 0.000004133 14 6 -0.000034128 -0.000055190 0.000011046 15 1 0.000008413 -0.000002127 -0.000004122 16 1 -0.000018093 -0.000008668 0.000008733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087398 RMS 0.000026680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116819 RMS 0.000030092 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 1 2 8 9 10 11 12 DE= -3.42D-06 DEPred=-2.67D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.2112D+00 3.0467D-01 Trust test= 1.28D+00 RLast= 1.02D-01 DXMaxT set to 7.20D-01 ITU= 1 1 1 1 1 1 0 0 0 -1 1 0 Eigenvalues --- 0.00023 0.00755 0.00997 0.01522 0.01801 Eigenvalues --- 0.02203 0.02326 0.02640 0.02654 0.02930 Eigenvalues --- 0.03136 0.05224 0.05272 0.08892 0.09352 Eigenvalues --- 0.10695 0.10891 0.11197 0.11325 0.12344 Eigenvalues --- 0.12928 0.15396 0.16319 0.17481 0.19377 Eigenvalues --- 0.25707 0.25905 0.26445 0.27236 0.27534 Eigenvalues --- 0.27734 0.28165 0.28245 0.29237 0.40640 Eigenvalues --- 0.50252 0.52182 0.54092 0.58904 0.66736 Eigenvalues --- 0.75242 0.75332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.38147354D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.33442 -2.15705 0.83082 0.01552 -0.02371 Iteration 1 RMS(Cart)= 0.02258762 RMS(Int)= 0.00012349 Iteration 2 RMS(Cart)= 0.00020155 RMS(Int)= 0.00004801 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78443 0.00004 0.00001 -0.00003 -0.00005 2.78438 R2 2.54502 0.00000 -0.00009 0.00008 0.00001 2.54503 R3 2.05975 -0.00001 0.00009 -0.00005 0.00005 2.05980 R4 2.81066 0.00000 0.00022 0.00000 0.00017 2.81082 R5 2.53881 -0.00005 0.00014 -0.00004 0.00011 2.53891 R6 2.78443 0.00004 0.00000 -0.00003 -0.00005 2.78438 R7 2.53881 -0.00005 0.00014 -0.00004 0.00011 2.53891 R8 2.54502 0.00000 -0.00009 0.00008 0.00001 2.54503 R9 2.05975 -0.00001 0.00009 -0.00005 0.00005 2.05980 R10 2.75585 0.00004 -0.00028 0.00009 -0.00015 2.75570 R11 2.05730 -0.00001 0.00006 -0.00005 0.00002 2.05731 R12 2.05730 -0.00001 0.00006 -0.00005 0.00002 2.05731 R13 2.04070 0.00000 0.00007 0.00001 0.00008 2.04077 R14 2.04000 0.00000 -0.00004 0.00001 -0.00003 2.03997 R15 2.04000 0.00000 -0.00004 0.00001 -0.00003 2.03997 R16 2.04070 0.00000 0.00007 0.00001 0.00008 2.04077 A1 2.13127 -0.00002 0.00052 0.00001 0.00041 2.13168 A2 2.03083 0.00001 -0.00022 0.00002 -0.00014 2.03069 A3 2.12106 0.00001 -0.00029 -0.00003 -0.00026 2.12080 A4 2.04342 0.00001 0.00084 0.00002 0.00067 2.04408 A5 2.09699 0.00010 -0.00047 0.00005 -0.00032 2.09667 A6 2.14274 -0.00012 -0.00035 -0.00008 -0.00033 2.14241 A7 2.04341 0.00001 0.00084 0.00002 0.00067 2.04408 A8 2.14274 -0.00012 -0.00035 -0.00007 -0.00033 2.14241 A9 2.09699 0.00010 -0.00046 0.00005 -0.00032 2.09667 A10 2.13127 -0.00002 0.00052 0.00001 0.00041 2.13168 A11 2.03083 0.00001 -0.00022 0.00002 -0.00014 2.03069 A12 2.12106 0.00001 -0.00029 -0.00003 -0.00026 2.12080 A13 2.10605 0.00001 0.00018 -0.00002 0.00011 2.10616 A14 2.12956 0.00000 -0.00015 0.00003 -0.00009 2.12947 A15 2.04757 -0.00001 -0.00003 -0.00001 -0.00002 2.04756 A16 2.10605 0.00001 0.00018 -0.00002 0.00011 2.10616 A17 2.12956 0.00000 -0.00015 0.00003 -0.00009 2.12947 A18 2.04757 -0.00001 -0.00003 -0.00001 -0.00002 2.04756 A19 2.15888 -0.00003 -0.00018 -0.00001 -0.00019 2.15869 A20 2.15316 0.00003 0.00009 0.00010 0.00019 2.15335 A21 1.97115 0.00001 0.00009 -0.00009 0.00000 1.97114 A22 2.15317 0.00003 0.00011 0.00008 0.00019 2.15336 A23 2.15888 -0.00003 -0.00019 0.00000 -0.00019 2.15868 A24 1.97114 0.00001 0.00009 -0.00008 0.00000 1.97114 D1 -0.07729 0.00001 0.02173 0.00012 0.02185 -0.05544 D2 3.05520 0.00001 0.02457 -0.00006 0.02452 3.07972 D3 3.07121 0.00000 0.01972 0.00016 0.01989 3.09110 D4 -0.07948 0.00000 0.02256 -0.00002 0.02255 -0.05693 D5 0.00567 0.00000 -0.00157 -0.00005 -0.00162 0.00405 D6 -3.13510 0.00000 -0.00188 0.00001 -0.00187 -3.13697 D7 3.14000 0.00000 0.00054 -0.00010 0.00044 3.14045 D8 -0.00077 0.00000 0.00023 -0.00004 0.00020 -0.00057 D9 0.10911 -0.00001 -0.03071 -0.00014 -0.03084 0.07827 D10 -3.02312 -0.00001 -0.03363 0.00005 -0.03358 -3.05671 D11 -3.02312 -0.00001 -0.03363 0.00004 -0.03359 -3.05670 D12 0.12783 -0.00001 -0.03656 0.00023 -0.03632 0.09151 D13 -3.12811 -0.00001 -0.00409 0.00008 -0.00401 -3.13212 D14 0.01040 0.00000 -0.00315 0.00006 -0.00309 0.00732 D15 0.00384 -0.00001 -0.00107 -0.00011 -0.00118 0.00266 D16 -3.14083 0.00000 -0.00013 -0.00013 -0.00026 -3.14109 D17 -0.07729 0.00001 0.02173 0.00012 0.02185 -0.05544 D18 3.07121 0.00000 0.01972 0.00016 0.01989 3.09110 D19 3.05521 0.00001 0.02458 -0.00007 0.02451 3.07972 D20 -0.07948 0.00000 0.02257 -0.00002 0.02255 -0.05693 D21 -3.14082 0.00000 -0.00013 -0.00013 -0.00027 -3.14109 D22 0.00385 -0.00001 -0.00107 -0.00012 -0.00119 0.00266 D23 0.01041 0.00000 -0.00315 0.00006 -0.00309 0.00731 D24 -3.12811 -0.00001 -0.00409 0.00008 -0.00401 -3.13212 D25 0.00567 0.00000 -0.00157 -0.00005 -0.00162 0.00405 D26 -3.13510 0.00000 -0.00188 0.00001 -0.00187 -3.13697 D27 3.14000 0.00000 0.00054 -0.00010 0.00044 3.14045 D28 -0.00077 0.00000 0.00023 -0.00004 0.00020 -0.00057 D29 0.03276 0.00000 -0.00925 0.00001 -0.00923 0.02352 D30 -3.10961 0.00000 -0.00895 -0.00005 -0.00900 -3.11862 D31 -3.10962 0.00000 -0.00895 -0.00005 -0.00900 -3.11862 D32 0.03120 0.00000 -0.00866 -0.00011 -0.00877 0.02243 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.079081 0.001800 NO RMS Displacement 0.022587 0.001200 NO Predicted change in Energy=-1.064056D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903105 0.603712 -0.031256 2 6 0 -0.432124 0.530155 0.011204 3 6 0 0.312011 1.817878 -0.010350 4 6 0 -0.486294 3.055639 0.030336 5 6 0 -1.832952 3.040187 0.021623 6 6 0 -2.562172 1.778182 -0.024110 7 1 0 -2.434327 -0.347506 -0.064175 8 1 0 0.072544 3.990900 0.063276 9 1 0 -2.420749 3.956186 0.047478 10 1 0 -3.649279 1.830036 -0.051275 11 6 0 0.181924 -0.663188 0.074177 12 1 0 1.254309 -0.783480 0.116245 13 1 0 -0.347870 -1.603616 0.089914 14 6 0 1.652622 1.881709 -0.071793 15 1 0 2.202887 2.810307 -0.087514 16 1 0 2.292376 1.012626 -0.112522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473431 0.000000 3 C 2.526137 1.487424 0.000000 4 C 2.832506 2.526137 1.473431 0.000000 5 C 2.438058 2.874489 2.468993 1.346774 0.000000 6 C 1.346774 2.468993 2.874489 2.438058 1.458255 7 H 1.089999 2.187416 3.497736 3.922392 3.441726 8 H 3.922392 3.497736 2.187416 1.089999 2.129907 9 H 3.393115 3.961519 3.470401 2.133868 1.088682 10 H 2.133868 3.470401 3.961519 3.393115 2.183764 11 C 2.442027 1.343536 2.485911 3.778639 4.216334 12 H 3.451858 2.140263 2.769660 4.216149 4.915340 13 H 2.702913 2.136884 3.485988 4.661691 4.875966 14 C 3.778638 2.485911 1.343536 2.442028 3.674237 15 H 4.661694 3.485989 2.136886 2.702919 4.043853 16 H 4.216144 2.769654 2.140261 3.451857 4.598623 6 7 8 9 10 6 C 0.000000 7 H 2.129907 0.000000 8 H 3.441726 5.012226 0.000000 9 H 2.183764 4.305161 2.493585 0.000000 10 H 1.088682 2.493585 4.305162 2.457549 0.000000 11 C 3.674236 2.638857 4.655386 5.302192 4.572748 12 H 4.598624 3.718691 4.918748 5.997934 5.559110 13 H 4.043847 2.440259 5.610353 5.933804 4.765418 14 C 4.216334 4.655385 2.638858 4.572748 5.302192 15 H 4.875970 5.610355 2.440266 4.765424 5.933809 16 H 4.915336 4.918742 3.718693 5.559109 5.997931 11 12 13 14 15 11 C 0.000000 12 H 1.079931 0.000000 13 H 1.079506 1.800082 0.000000 14 C 2.942917 2.701342 4.021891 0.000000 15 H 4.021891 3.722449 5.101035 1.079506 0.000000 16 H 2.701336 2.087082 3.722445 1.079931 1.800082 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 -0.689930 -1.415552 -0.044550 2 6 0 0.620529 -0.743703 0.003551 3 6 0 0.620529 0.743704 -0.003553 4 6 0 -0.689931 1.415552 0.044550 5 6 0 -1.848190 0.728512 0.029946 6 6 0 -1.848190 -0.728513 -0.029945 7 1 0 -0.673983 -2.504565 -0.088062 8 1 0 -0.673984 2.504566 0.088062 9 1 0 -2.815408 1.227244 0.061303 10 1 0 -2.815408 -1.227245 -0.061302 11 6 0 1.749299 -1.470287 0.058704 12 1 0 2.738023 -1.038318 0.104302 13 1 0 1.761118 -2.549716 0.063947 14 6 0 1.749300 1.470287 -0.058704 15 1 0 1.761124 2.549716 -0.063946 16 1 0 2.738021 1.038313 -0.104300 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2159692 2.3559905 1.3613132 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 186.6704945461 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\xylylene_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872912363231E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-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 -0.000030785 0.000016786 0.000004980 2 6 0.000009976 -0.000035225 -0.000003927 3 6 0.000035490 0.000009206 0.000004074 4 6 -0.000029828 0.000018255 -0.000005035 5 6 0.000026678 0.000016051 0.000000783 6 6 -0.000000593 -0.000031085 -0.000000805 7 1 0.000003513 0.000002736 0.000000452 8 1 -0.000000622 -0.000004412 -0.000000464 9 1 0.000000228 -0.000003707 -0.000000125 10 1 0.000003321 0.000001655 0.000000143 11 6 0.000008801 0.000029444 -0.000005823 12 1 -0.000002789 0.000004077 -0.000000996 13 1 0.000001078 -0.000001242 0.000000927 14 6 -0.000021100 -0.000022851 0.000005749 15 1 0.000001344 -0.000000224 -0.000000907 16 1 -0.000004712 0.000000537 0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035490 RMS 0.000013888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033500 RMS 0.000010115 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 1 2 9 10 11 12 13 DE= -1.52D-06 DEPred=-1.06D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 9.43D-02 DXNew= 1.2112D+00 2.8277D-01 Trust test= 1.43D+00 RLast= 9.43D-02 DXMaxT set to 7.20D-01 ITU= 1 1 1 1 1 1 1 0 0 0 -1 1 0 Eigenvalues --- 0.00014 0.00755 0.00988 0.01522 0.01791 Eigenvalues --- 0.02148 0.02326 0.02530 0.02654 0.02927 Eigenvalues --- 0.03136 0.05224 0.05262 0.08892 0.09343 Eigenvalues --- 0.10701 0.10891 0.11197 0.11314 0.12333 Eigenvalues --- 0.12928 0.15397 0.16293 0.17496 0.19378 Eigenvalues --- 0.22733 0.25907 0.26000 0.27214 0.27534 Eigenvalues --- 0.27616 0.27735 0.28245 0.28290 0.40861 Eigenvalues --- 0.49395 0.52191 0.54092 0.58090 0.66566 Eigenvalues --- 0.74971 0.75245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.36592268D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21273 0.09027 -0.42788 0.14504 -0.02017 Iteration 1 RMS(Cart)= 0.01131437 RMS(Int)= 0.00004722 Iteration 2 RMS(Cart)= 0.00005057 RMS(Int)= 0.00003768 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78438 0.00001 -0.00001 0.00001 -0.00002 2.78436 R2 2.54503 -0.00002 -0.00002 -0.00003 -0.00003 2.54501 R3 2.05980 0.00000 0.00004 -0.00001 0.00003 2.05983 R4 2.81082 -0.00001 0.00007 -0.00001 0.00003 2.81085 R5 2.53891 -0.00003 0.00007 -0.00002 0.00004 2.53896 R6 2.78438 0.00001 -0.00001 0.00001 -0.00002 2.78436 R7 2.53891 -0.00003 0.00007 -0.00002 0.00004 2.53896 R8 2.54503 -0.00002 -0.00002 -0.00003 -0.00003 2.54501 R9 2.05980 0.00000 0.00004 -0.00001 0.00003 2.05983 R10 2.75570 0.00002 -0.00011 0.00004 -0.00003 2.75568 R11 2.05731 0.00000 0.00002 -0.00001 0.00000 2.05732 R12 2.05731 0.00000 0.00002 -0.00001 0.00000 2.05732 R13 2.04077 0.00000 0.00003 -0.00001 0.00002 2.04080 R14 2.03997 0.00000 -0.00002 0.00001 -0.00001 2.03997 R15 2.03997 0.00000 -0.00002 0.00001 -0.00001 2.03996 R16 2.04077 0.00000 0.00003 -0.00001 0.00002 2.04080 A1 2.13168 -0.00001 0.00027 0.00001 0.00019 2.13187 A2 2.03069 0.00000 -0.00009 -0.00003 -0.00008 2.03062 A3 2.12080 0.00000 -0.00017 0.00002 -0.00011 2.12069 A4 2.04408 0.00000 0.00040 0.00000 0.00024 2.04432 A5 2.09667 0.00003 -0.00028 0.00002 -0.00019 2.09648 A6 2.14241 -0.00003 -0.00011 -0.00001 -0.00005 2.14236 A7 2.04408 0.00000 0.00040 0.00000 0.00024 2.04432 A8 2.14241 -0.00003 -0.00011 -0.00001 -0.00005 2.14236 A9 2.09667 0.00003 -0.00028 0.00002 -0.00019 2.09648 A10 2.13168 -0.00001 0.00027 0.00001 0.00019 2.13187 A11 2.03069 0.00000 -0.00009 -0.00003 -0.00008 2.03062 A12 2.12080 0.00000 -0.00017 0.00002 -0.00011 2.12069 A13 2.10616 0.00000 0.00006 -0.00001 0.00002 2.10618 A14 2.12947 0.00000 -0.00006 0.00003 -0.00001 2.12946 A15 2.04756 0.00000 0.00000 -0.00003 -0.00001 2.04754 A16 2.10616 0.00000 0.00006 -0.00001 0.00002 2.10618 A17 2.12947 0.00000 -0.00006 0.00003 -0.00001 2.12946 A18 2.04756 0.00000 0.00000 -0.00003 -0.00001 2.04754 A19 2.15869 -0.00001 -0.00006 0.00004 -0.00002 2.15867 A20 2.15335 0.00000 0.00004 0.00000 0.00005 2.15340 A21 1.97114 0.00000 0.00002 -0.00005 -0.00002 1.97112 A22 2.15336 0.00000 0.00005 0.00000 0.00004 2.15340 A23 2.15868 -0.00001 -0.00007 0.00005 -0.00002 2.15866 A24 1.97114 0.00000 0.00002 -0.00005 -0.00002 1.97112 D1 -0.05544 0.00000 0.01100 -0.00001 0.01099 -0.04444 D2 3.07972 0.00000 0.01228 -0.00002 0.01226 3.09197 D3 3.09110 0.00000 0.01002 0.00000 0.01002 3.10112 D4 -0.05693 0.00000 0.01130 -0.00002 0.01128 -0.04565 D5 0.00405 0.00000 -0.00079 0.00000 -0.00080 0.00325 D6 -3.13697 0.00000 -0.00091 0.00000 -0.00091 -3.13787 D7 3.14045 0.00000 0.00023 -0.00001 0.00023 3.14068 D8 -0.00057 0.00000 0.00012 0.00000 0.00012 -0.00045 D9 0.07827 0.00000 -0.01554 0.00001 -0.01553 0.06274 D10 -3.05671 0.00000 -0.01686 0.00003 -0.01682 -3.07353 D11 -3.05670 0.00000 -0.01686 0.00003 -0.01682 -3.07353 D12 0.09151 0.00000 -0.01817 0.00005 -0.01812 0.07339 D13 -3.13212 0.00000 -0.00192 0.00005 -0.00187 -3.13399 D14 0.00732 0.00000 -0.00144 0.00001 -0.00143 0.00589 D15 0.00266 0.00000 -0.00056 0.00003 -0.00053 0.00213 D16 -3.14109 0.00000 -0.00008 -0.00001 -0.00009 -3.14118 D17 -0.05544 0.00000 0.01100 -0.00001 0.01099 -0.04444 D18 3.09110 0.00000 0.01002 0.00000 0.01002 3.10112 D19 3.07972 0.00000 0.01228 -0.00003 0.01225 3.09198 D20 -0.05693 0.00000 0.01130 -0.00002 0.01128 -0.04565 D21 -3.14109 0.00000 -0.00008 -0.00001 -0.00009 -3.14118 D22 0.00266 0.00000 -0.00056 0.00003 -0.00053 0.00213 D23 0.00731 0.00000 -0.00144 0.00001 -0.00143 0.00589 D24 -3.13212 0.00000 -0.00192 0.00005 -0.00187 -3.13399 D25 0.00405 0.00000 -0.00079 0.00000 -0.00080 0.00325 D26 -3.13697 0.00000 -0.00091 0.00000 -0.00091 -3.13787 D27 3.14045 0.00000 0.00023 -0.00001 0.00023 3.14067 D28 -0.00057 0.00000 0.00012 0.00000 0.00012 -0.00045 D29 0.02352 0.00000 -0.00468 0.00001 -0.00468 0.01885 D30 -3.11862 0.00000 -0.00457 0.00000 -0.00457 -3.12319 D31 -3.11862 0.00000 -0.00458 0.00000 -0.00457 -3.12319 D32 0.02243 0.00000 -0.00447 0.00000 -0.00447 0.01796 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.039427 0.001800 NO RMS Displacement 0.011314 0.001200 NO Predicted change in Energy=-3.002288D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903452 0.603744 -0.022708 2 6 0 -0.432240 0.530200 0.010344 3 6 0 0.311912 1.817956 -0.009490 4 6 0 -0.486485 3.055917 0.021788 5 6 0 -1.833142 3.040473 0.015829 6 6 0 -2.562521 1.778209 -0.018317 7 1 0 -2.434918 -0.347609 -0.047217 8 1 0 0.072358 3.991451 0.046318 9 1 0 -2.420844 3.956688 0.035557 10 1 0 -3.649775 1.829877 -0.039355 11 6 0 0.182140 -0.663530 0.062251 12 1 0 1.254818 -0.784109 0.095381 13 1 0 -0.347576 -1.604018 0.076722 14 6 0 1.653011 1.881700 -0.059867 15 1 0 2.203363 2.810264 -0.074321 16 1 0 2.293152 1.012514 -0.091658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473420 0.000000 3 C 2.526326 1.487438 0.000000 4 C 2.832478 2.526326 1.473420 0.000000 5 C 2.438047 2.874722 2.469098 1.346759 0.000000 6 C 1.346759 2.469098 2.874722 2.438047 1.458242 7 H 1.090014 2.187369 3.498024 3.922391 3.441687 8 H 3.922391 3.498024 2.187369 1.090014 2.129841 9 H 3.393128 3.961818 3.470470 2.133852 1.088684 10 H 2.133852 3.470470 3.961818 3.393128 2.183746 11 C 2.441904 1.343558 2.485912 3.779284 4.217008 12 H 3.451775 2.140282 2.769623 4.217032 4.916223 13 H 2.702749 2.136928 3.486010 4.662329 4.876670 14 C 3.779284 2.485912 1.343558 2.441905 3.674473 15 H 4.662330 3.486010 2.136929 2.702751 4.044069 16 H 4.217029 2.769620 2.140280 3.451775 4.598964 6 7 8 9 10 6 C 0.000000 7 H 2.129840 0.000000 8 H 3.441687 5.012248 0.000000 9 H 2.183746 4.305116 2.493468 0.000000 10 H 1.088684 2.493468 4.305116 2.457480 0.000000 11 C 3.674472 2.638330 4.656303 5.303080 4.572852 12 H 4.598965 3.718201 4.920020 5.999102 5.559327 13 H 4.044067 2.439451 5.611287 5.934778 4.765462 14 C 4.217008 4.656302 2.638330 4.572852 5.303080 15 H 4.876671 5.611288 2.439454 4.765464 5.934779 16 H 4.916221 4.920016 3.718202 5.559326 5.999100 11 12 13 14 15 11 C 0.000000 12 H 1.079942 0.000000 13 H 1.079503 1.800074 0.000000 14 C 2.942206 2.699852 4.021348 0.000000 15 H 4.021348 3.721298 5.100588 1.079503 0.000000 16 H 2.699849 2.083501 3.721296 1.079942 1.800075 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 -0.690170 -1.415788 -0.035718 2 6 0 0.620476 -0.743713 0.002843 3 6 0 0.620476 0.743714 -0.002843 4 6 0 -0.690171 1.415788 0.035717 5 6 0 -1.848431 0.728725 0.024006 6 6 0 -1.848431 -0.728726 -0.024006 7 1 0 -0.674360 -2.505129 -0.070601 8 1 0 -0.674362 2.505129 0.070601 9 1 0 -2.815679 1.227757 0.049137 10 1 0 -2.815679 -1.227758 -0.049137 11 6 0 1.749720 -1.470349 0.047075 12 1 0 2.738835 -1.038388 0.083646 13 1 0 1.761636 -2.549778 0.051270 14 6 0 1.749720 1.470350 -0.047075 15 1 0 1.761637 2.549779 -0.051269 16 1 0 2.738833 1.038386 -0.083646 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2167052 2.3559207 1.3608836 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 186.6693514821 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\xylylene_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872908770391E-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 -0.000020986 0.000002277 0.000002890 2 6 0.000011824 -0.000025354 -0.000001165 3 6 0.000027888 0.000002414 0.000001241 4 6 -0.000012419 0.000017070 -0.000002922 5 6 0.000005751 0.000004207 0.000000065 6 6 -0.000000761 -0.000007095 -0.000000077 7 1 0.000002434 0.000002469 0.000000200 8 1 -0.000000924 -0.000003341 -0.000000203 9 1 0.000000485 -0.000002712 0.000000117 10 1 0.000002590 0.000000935 -0.000000107 11 6 0.000006375 0.000021579 -0.000004290 12 1 -0.000002559 0.000002255 -0.000000546 13 1 -0.000000463 0.000000365 0.000000786 14 6 -0.000015523 -0.000016501 0.000004259 15 1 -0.000000611 0.000000256 -0.000000788 16 1 -0.000003101 0.000001176 0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027888 RMS 0.000008779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020134 RMS 0.000006389 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 1 2 9 10 11 12 13 14 DE= -3.59D-07 DEPred=-3.00D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 4.72D-02 DXMaxT set to 7.20D-01 ITU= 0 1 1 1 1 1 1 1 0 0 0 -1 1 0 Eigenvalues --- 0.00008 0.00755 0.00978 0.01522 0.01778 Eigenvalues --- 0.02073 0.02326 0.02455 0.02654 0.02926 Eigenvalues --- 0.03136 0.05224 0.05257 0.08892 0.09328 Eigenvalues --- 0.10722 0.10891 0.11198 0.11288 0.12309 Eigenvalues --- 0.12928 0.15397 0.16227 0.17502 0.18604 Eigenvalues --- 0.19379 0.25907 0.25950 0.27200 0.27452 Eigenvalues --- 0.27534 0.27735 0.28244 0.28258 0.40687 Eigenvalues --- 0.48775 0.52195 0.54092 0.57540 0.66608 Eigenvalues --- 0.74761 0.75247 Eigenvalue 1 is 7.90D-05 Eigenvector: D12 D11 D10 D9 D2 1 0.38379 0.35602 0.35601 0.32824 -0.25944 D19 D4 D20 D1 D17 1 -0.25943 -0.23928 -0.23927 -0.23242 -0.23241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.66628950D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.35603 -0.24452 -0.01191 -0.07367 -0.02593 Iteration 1 RMS(Cart)= 0.00931872 RMS(Int)= 0.00003327 Iteration 2 RMS(Cart)= 0.00003432 RMS(Int)= 0.00002709 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002709 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 2.54501 0.00000 -0.00002 0.00000 0.00000 2.54500 R3 2.05983 0.00000 0.00002 -0.00001 0.00001 2.05984 R4 2.81085 0.00000 0.00005 -0.00001 0.00001 2.81087 R5 2.53896 -0.00002 0.00004 -0.00001 0.00003 2.53898 R6 2.78436 0.00001 -0.00001 0.00001 -0.00001 2.78435 R7 2.53896 -0.00002 0.00004 -0.00001 0.00003 2.53898 R8 2.54501 0.00000 -0.00002 0.00000 0.00000 2.54500 R9 2.05983 0.00000 0.00002 -0.00001 0.00001 2.05984 R10 2.75568 0.00001 -0.00006 0.00000 -0.00003 2.75565 R11 2.05732 0.00000 0.00001 -0.00001 0.00000 2.05732 R12 2.05732 0.00000 0.00001 -0.00001 0.00000 2.05732 R13 2.04080 0.00000 0.00002 -0.00001 0.00001 2.04081 R14 2.03997 0.00000 -0.00001 0.00001 0.00000 2.03996 R15 2.03996 0.00000 -0.00001 0.00001 0.00000 2.03996 R16 2.04080 0.00000 0.00002 -0.00001 0.00001 2.04081 A1 2.13187 0.00000 0.00019 0.00000 0.00012 2.13199 A2 2.03062 0.00000 -0.00007 -0.00001 -0.00004 2.03057 A3 2.12069 0.00000 -0.00012 0.00001 -0.00008 2.12061 A4 2.04432 0.00000 0.00027 0.00000 0.00016 2.04448 A5 2.09648 0.00002 -0.00020 0.00001 -0.00014 2.09635 A6 2.14236 -0.00002 -0.00006 -0.00001 -0.00002 2.14235 A7 2.04432 0.00000 0.00027 0.00000 0.00016 2.04448 A8 2.14236 -0.00002 -0.00007 -0.00001 -0.00002 2.14235 A9 2.09648 0.00002 -0.00020 0.00001 -0.00014 2.09635 A10 2.13187 0.00000 0.00019 0.00000 0.00012 2.13199 A11 2.03062 0.00000 -0.00007 -0.00001 -0.00004 2.03057 A12 2.12069 0.00000 -0.00012 0.00001 -0.00008 2.12061 A13 2.10618 0.00000 0.00004 0.00000 0.00001 2.10619 A14 2.12946 0.00000 -0.00003 0.00001 -0.00001 2.12945 A15 2.04754 0.00000 -0.00001 -0.00001 0.00000 2.04754 A16 2.10618 0.00000 0.00004 0.00000 0.00001 2.10619 A17 2.12946 0.00000 -0.00003 0.00001 -0.00001 2.12945 A18 2.04754 0.00000 -0.00001 -0.00001 0.00000 2.04754 A19 2.15867 0.00000 -0.00003 0.00003 0.00000 2.15866 A20 2.15340 0.00000 0.00002 -0.00001 0.00001 2.15341 A21 1.97112 0.00000 0.00001 -0.00002 -0.00001 1.97111 A22 2.15340 0.00000 0.00002 -0.00001 0.00001 2.15341 A23 2.15866 0.00000 -0.00004 0.00003 0.00000 2.15866 A24 1.97112 0.00000 0.00001 -0.00002 -0.00001 1.97111 D1 -0.04444 0.00000 0.00907 -0.00002 0.00905 -0.03539 D2 3.09197 0.00000 0.01012 -0.00001 0.01011 3.10208 D3 3.10112 0.00000 0.00825 -0.00001 0.00824 3.10936 D4 -0.04565 0.00000 0.00930 -0.00001 0.00930 -0.03635 D5 0.00325 0.00000 -0.00066 0.00000 -0.00066 0.00259 D6 -3.13787 0.00000 -0.00076 0.00000 -0.00076 -3.13863 D7 3.14068 0.00000 0.00019 0.00000 0.00019 3.14086 D8 -0.00045 0.00000 0.00010 0.00000 0.00009 -0.00036 D9 0.06274 0.00000 -0.01281 0.00003 -0.01278 0.04996 D10 -3.07353 0.00000 -0.01388 0.00002 -0.01386 -3.08739 D11 -3.07353 0.00000 -0.01388 0.00002 -0.01386 -3.08739 D12 0.07339 0.00000 -0.01496 0.00001 -0.01495 0.05844 D13 -3.13399 0.00000 -0.00157 0.00002 -0.00155 -3.13554 D14 0.00589 0.00000 -0.00119 -0.00001 -0.00120 0.00468 D15 0.00213 0.00000 -0.00046 0.00003 -0.00043 0.00169 D16 -3.14118 0.00000 -0.00008 0.00000 -0.00008 -3.14127 D17 -0.04444 0.00000 0.00907 -0.00002 0.00905 -0.03539 D18 3.10112 0.00000 0.00826 -0.00001 0.00824 3.10936 D19 3.09198 0.00000 0.01012 -0.00001 0.01011 3.10208 D20 -0.04565 0.00000 0.00930 -0.00001 0.00930 -0.03635 D21 -3.14118 0.00000 -0.00008 0.00000 -0.00008 -3.14127 D22 0.00213 0.00000 -0.00046 0.00003 -0.00043 0.00169 D23 0.00589 0.00000 -0.00120 -0.00001 -0.00120 0.00468 D24 -3.13399 0.00000 -0.00157 0.00002 -0.00155 -3.13554 D25 0.00325 0.00000 -0.00066 0.00000 -0.00066 0.00259 D26 -3.13787 0.00000 -0.00076 0.00000 -0.00076 -3.13863 D27 3.14067 0.00000 0.00019 0.00000 0.00019 3.14086 D28 -0.00045 0.00000 0.00010 0.00000 0.00009 -0.00036 D29 0.01885 0.00000 -0.00385 0.00001 -0.00384 0.01501 D30 -3.12319 0.00000 -0.00376 0.00001 -0.00375 -3.12694 D31 -3.12319 0.00000 -0.00376 0.00001 -0.00375 -3.12694 D32 0.01796 0.00000 -0.00367 0.00001 -0.00366 0.01430 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.032507 0.001800 NO RMS Displacement 0.009319 0.001200 NO Predicted change in Energy=-1.650115D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903670 0.603770 -0.015664 2 6 0 -0.432309 0.530225 0.009643 3 6 0 0.311855 1.818003 -0.008789 4 6 0 -0.486608 3.056088 0.014743 5 6 0 -1.833273 3.040650 0.011058 6 6 0 -2.562746 1.778238 -0.013547 7 1 0 -2.435295 -0.347656 -0.033246 8 1 0 0.072228 3.991791 0.032347 9 1 0 -2.420910 3.957003 0.025750 10 1 0 -3.650093 1.829784 -0.029548 11 6 0 0.182269 -0.663781 0.052425 12 1 0 1.255131 -0.784585 0.078180 13 1 0 -0.347424 -1.604295 0.065866 14 6 0 1.653281 1.881720 -0.050041 15 1 0 2.203665 2.810278 -0.063465 16 1 0 2.293702 1.012493 -0.074456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473415 0.000000 3 C 2.526453 1.487446 0.000000 4 C 2.832464 2.526453 1.473415 0.000000 5 C 2.438043 2.874880 2.469177 1.346758 0.000000 6 C 1.346758 2.469177 2.874880 2.438042 1.458225 7 H 1.090021 2.187342 3.498216 3.922392 3.441658 8 H 3.922392 3.498216 2.187342 1.090021 2.129802 9 H 3.393143 3.962020 3.470521 2.133844 1.088685 10 H 2.133844 3.470521 3.962020 3.393143 2.183731 11 C 2.441816 1.343572 2.485919 3.779715 4.217455 12 H 3.451719 2.140298 2.769621 4.217636 4.916825 13 H 2.702611 2.136947 3.486022 4.662742 4.877117 14 C 3.779715 2.485919 1.343572 2.441816 3.674631 15 H 4.662742 3.486022 2.136947 2.702611 4.044192 16 H 4.217635 2.769619 2.140298 3.451718 4.599201 6 7 8 9 10 6 C 0.000000 7 H 2.129802 0.000000 8 H 3.441658 5.012262 0.000000 9 H 2.183731 4.305087 2.493389 0.000000 10 H 1.088685 2.493389 4.305087 2.457440 0.000000 11 C 3.674631 2.637976 4.656915 5.303668 4.572918 12 H 4.599202 3.717871 4.920887 5.999890 5.559473 13 H 4.044192 2.438887 5.611899 5.935401 4.765461 14 C 4.217455 4.656915 2.637976 4.572918 5.303668 15 H 4.877117 5.611899 2.438888 4.765462 5.935402 16 H 4.916824 4.920886 3.717871 5.559473 5.999889 11 12 13 14 15 11 C 0.000000 12 H 1.079948 0.000000 13 H 1.079501 1.800072 0.000000 14 C 2.941760 2.698916 4.021015 0.000000 15 H 4.021015 3.720595 5.100318 1.079501 0.000000 16 H 2.698915 2.081206 3.720594 1.079948 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 -0.690324 -1.415947 -0.028441 2 6 0 0.620447 -0.743719 0.002264 3 6 0 0.620447 0.743720 -0.002264 4 6 0 -0.690324 1.415946 0.028441 5 6 0 -1.848593 0.728862 0.019117 6 6 0 -1.848592 -0.728862 -0.019116 7 1 0 -0.674610 -2.505500 -0.056220 8 1 0 -0.674611 2.505500 0.056220 9 1 0 -2.815857 1.228096 0.039131 10 1 0 -2.815856 -1.228097 -0.039131 11 6 0 1.749995 -1.470402 0.037490 12 1 0 2.739375 -1.038469 0.066613 13 1 0 1.761942 -2.549832 0.040831 14 6 0 1.749994 1.470402 -0.037489 15 1 0 1.761943 2.549832 -0.040831 16 1 0 2.739375 1.038468 -0.066613 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2171676 2.3558757 1.3605971 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 186.6684530995 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\xylylene_OPT_PM6.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=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872906953527E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-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 -0.000017789 0.000004215 0.000001861 2 6 0.000010232 -0.000017489 -0.000000815 3 6 0.000020277 -0.000000168 0.000000855 4 6 -0.000012551 0.000013345 -0.000001885 5 6 0.000005563 -0.000000529 -0.000000007 6 6 0.000003236 -0.000004553 0.000000008 7 1 0.000001674 0.000001820 0.000000135 8 1 -0.000000742 -0.000002359 -0.000000135 9 1 0.000000482 -0.000001938 0.000000062 10 1 0.000001919 0.000000550 -0.000000057 11 6 0.000004745 0.000015789 -0.000002719 12 1 -0.000002101 0.000001534 -0.000000309 13 1 -0.000000570 0.000000513 0.000000493 14 6 -0.000011317 -0.000012071 0.000002707 15 1 -0.000000738 0.000000251 -0.000000495 16 1 -0.000002319 0.000001090 0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020277 RMS 0.000006705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014982 RMS 0.000004654 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 1 2 9 10 11 12 13 14 15 DE= -1.82D-07 DEPred=-1.65D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.89D-02 DXMaxT set to 7.20D-01 ITU= 0 0 1 1 1 1 1 1 1 0 0 0 -1 1 0 Eigenvalues --- 0.00006 0.00755 0.00963 0.01522 0.01755 Eigenvalues --- 0.01990 0.02326 0.02414 0.02654 0.02925 Eigenvalues --- 0.03136 0.05224 0.05254 0.08892 0.09177 Eigenvalues --- 0.10730 0.10891 0.11197 0.11230 0.12299 Eigenvalues --- 0.12928 0.14954 0.15397 0.16579 0.17506 Eigenvalues --- 0.19379 0.25907 0.25928 0.27198 0.27413 Eigenvalues --- 0.27534 0.27735 0.28242 0.28249 0.40589 Eigenvalues --- 0.48435 0.52197 0.54092 0.57080 0.66709 Eigenvalues --- 0.74431 0.75247 Eigenvalue 1 is 5.51D-05 Eigenvector: D12 D10 D11 D9 D2 1 -0.38357 -0.35603 -0.35603 -0.32850 0.25940 D19 D20 D4 D1 D17 1 0.25940 0.23911 0.23911 0.23262 0.23262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.14993214D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.20590 -0.01956 -0.12969 0.01354 -0.07020 Iteration 1 RMS(Cart)= 0.00697042 RMS(Int)= 0.00002355 Iteration 2 RMS(Cart)= 0.00001921 RMS(Int)= 0.00002092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78435 0.00001 0.00000 0.00001 0.00000 2.78435 R2 2.54500 -0.00001 -0.00001 -0.00001 -0.00001 2.54500 R3 2.05984 0.00000 0.00002 -0.00001 0.00001 2.05985 R4 2.81087 0.00000 0.00003 0.00000 0.00001 2.81087 R5 2.53898 -0.00001 0.00003 -0.00001 0.00001 2.53900 R6 2.78435 0.00001 0.00000 0.00001 0.00000 2.78435 R7 2.53898 -0.00001 0.00003 -0.00001 0.00001 2.53900 R8 2.54500 -0.00001 -0.00001 -0.00001 -0.00001 2.54500 R9 2.05984 0.00000 0.00002 -0.00001 0.00001 2.05985 R10 2.75565 0.00000 -0.00004 -0.00001 -0.00002 2.75562 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 2.04081 0.00000 0.00001 -0.00001 0.00001 2.04081 R14 2.03996 0.00000 -0.00001 0.00000 0.00000 2.03996 R15 2.03996 0.00000 -0.00001 0.00000 0.00000 2.03996 R16 2.04081 0.00000 0.00001 -0.00001 0.00001 2.04081 A1 2.13199 0.00000 0.00013 -0.00001 0.00007 2.13206 A2 2.03057 0.00000 -0.00005 -0.00001 -0.00003 2.03055 A3 2.12061 0.00000 -0.00008 0.00001 -0.00004 2.12057 A4 2.04448 0.00000 0.00018 0.00000 0.00010 2.04458 A5 2.09635 0.00001 -0.00013 0.00001 -0.00008 2.09627 A6 2.14235 -0.00001 -0.00004 -0.00001 -0.00001 2.14233 A7 2.04448 0.00000 0.00018 0.00000 0.00010 2.04458 A8 2.14235 -0.00001 -0.00004 -0.00001 -0.00001 2.14233 A9 2.09635 0.00001 -0.00013 0.00001 -0.00008 2.09627 A10 2.13199 0.00000 0.00013 -0.00001 0.00007 2.13206 A11 2.03057 0.00000 -0.00005 -0.00001 -0.00003 2.03055 A12 2.12061 0.00000 -0.00008 0.00001 -0.00004 2.12057 A13 2.10619 0.00000 0.00003 0.00001 0.00001 2.10620 A14 2.12945 0.00000 -0.00002 0.00000 -0.00001 2.12944 A15 2.04754 0.00000 0.00000 -0.00001 0.00000 2.04754 A16 2.10619 0.00000 0.00003 0.00001 0.00001 2.10620 A17 2.12945 0.00000 -0.00002 0.00000 -0.00001 2.12944 A18 2.04754 0.00000 0.00000 -0.00001 0.00000 2.04754 A19 2.15866 0.00000 -0.00002 0.00002 0.00000 2.15866 A20 2.15341 0.00000 0.00002 -0.00001 0.00001 2.15342 A21 1.97111 0.00000 0.00001 -0.00001 0.00000 1.97111 A22 2.15341 0.00000 0.00002 -0.00001 0.00001 2.15342 A23 2.15866 0.00000 -0.00002 0.00002 0.00000 2.15866 A24 1.97111 0.00000 0.00001 -0.00001 0.00000 1.97111 D1 -0.03539 0.00000 0.00681 -0.00004 0.00677 -0.02862 D2 3.10208 0.00000 0.00760 -0.00004 0.00756 3.10964 D3 3.10936 0.00000 0.00620 -0.00003 0.00617 3.11553 D4 -0.03635 0.00000 0.00699 -0.00004 0.00696 -0.02940 D5 0.00259 0.00000 -0.00050 0.00000 -0.00050 0.00209 D6 -3.13863 0.00000 -0.00057 0.00000 -0.00057 -3.13920 D7 3.14086 0.00000 0.00014 0.00000 0.00014 3.14100 D8 -0.00036 0.00000 0.00007 0.00000 0.00007 -0.00029 D9 0.04996 0.00000 -0.00962 0.00006 -0.00956 0.04040 D10 -3.08739 0.00000 -0.01043 0.00006 -0.01037 -3.09776 D11 -3.08739 0.00000 -0.01043 0.00006 -0.01037 -3.09776 D12 0.05844 0.00000 -0.01125 0.00007 -0.01118 0.04725 D13 -3.13554 0.00000 -0.00118 0.00002 -0.00116 -3.13670 D14 0.00468 0.00000 -0.00090 0.00000 -0.00090 0.00378 D15 0.00169 0.00000 -0.00034 0.00002 -0.00032 0.00137 D16 -3.14127 0.00000 -0.00006 0.00000 -0.00006 -3.14133 D17 -0.03539 0.00000 0.00681 -0.00004 0.00677 -0.02862 D18 3.10936 0.00000 0.00620 -0.00003 0.00617 3.11553 D19 3.10208 0.00000 0.00760 -0.00004 0.00756 3.10964 D20 -0.03635 0.00000 0.00699 -0.00004 0.00696 -0.02940 D21 -3.14127 0.00000 -0.00006 0.00000 -0.00006 -3.14133 D22 0.00169 0.00000 -0.00034 0.00002 -0.00032 0.00137 D23 0.00468 0.00000 -0.00090 0.00000 -0.00090 0.00378 D24 -3.13554 0.00000 -0.00118 0.00002 -0.00116 -3.13670 D25 0.00259 0.00000 -0.00050 0.00000 -0.00050 0.00209 D26 -3.13863 0.00000 -0.00057 0.00000 -0.00057 -3.13920 D27 3.14086 0.00000 0.00014 0.00000 0.00014 3.14100 D28 -0.00036 0.00000 0.00007 0.00000 0.00007 -0.00029 D29 0.01501 0.00000 -0.00289 0.00002 -0.00287 0.01214 D30 -3.12694 0.00000 -0.00282 0.00002 -0.00280 -3.12974 D31 -3.12694 0.00000 -0.00282 0.00002 -0.00280 -3.12974 D32 0.01430 0.00000 -0.00275 0.00002 -0.00273 0.01157 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.024322 0.001800 NO RMS Displacement 0.006970 0.001200 NO Predicted change in Energy=-8.310239D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903799 0.603796 -0.010393 2 6 0 -0.432351 0.530239 0.009120 3 6 0 0.311821 1.818032 -0.008266 4 6 0 -0.486688 3.056183 0.009473 5 6 0 -1.833353 3.040748 0.007489 6 6 0 -2.562875 1.778260 -0.009978 7 1 0 -2.435515 -0.347666 -0.022793 8 1 0 0.072140 3.991979 0.021894 9 1 0 -2.420954 3.957178 0.018413 10 1 0 -3.650275 1.829740 -0.022212 11 6 0 0.182342 -0.663941 0.045074 12 1 0 1.255309 -0.784889 0.065310 13 1 0 -0.347339 -1.604472 0.057745 14 6 0 1.653448 1.881741 -0.042690 15 1 0 2.203850 2.810299 -0.055345 16 1 0 2.294039 1.012499 -0.061585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473414 0.000000 3 C 2.526528 1.487449 0.000000 4 C 2.832455 2.526528 1.473414 0.000000 5 C 2.438036 2.874972 2.469221 1.346755 0.000000 6 C 1.346755 2.469221 2.874972 2.438036 1.458213 7 H 1.090026 2.187327 3.498330 3.922392 3.441638 8 H 3.922392 3.498330 2.187327 1.090026 2.129777 9 H 3.393148 3.962138 3.470550 2.133836 1.088686 10 H 2.133836 3.470550 3.962138 3.393148 2.183719 11 C 2.441765 1.343580 2.485921 3.779972 4.217720 12 H 3.451686 2.140307 2.769617 4.217998 4.917181 13 H 2.702527 2.136956 3.486027 4.662988 4.877380 14 C 3.779972 2.485920 1.343580 2.441765 3.674724 15 H 4.662988 3.486027 2.136956 2.702527 4.044263 16 H 4.217997 2.769617 2.140307 3.451686 4.599340 6 7 8 9 10 6 C 0.000000 7 H 2.129777 0.000000 8 H 3.441638 5.012270 0.000000 9 H 2.183719 4.305066 2.493339 0.000000 10 H 1.088686 2.493339 4.305066 2.457412 0.000000 11 C 3.674724 2.637766 4.657281 5.304017 4.572956 12 H 4.599340 3.717675 4.921406 6.000359 5.559559 13 H 4.044263 2.438549 5.612264 5.935771 4.765457 14 C 4.217720 4.657281 2.637766 4.572956 5.304017 15 H 4.877380 5.612264 2.438549 4.765458 5.935771 16 H 4.917181 4.921406 3.717675 5.559559 6.000358 11 12 13 14 15 11 C 0.000000 12 H 1.079952 0.000000 13 H 1.079501 1.800071 0.000000 14 C 2.941488 2.698350 4.020811 0.000000 15 H 4.020811 3.720169 5.100153 1.079501 0.000000 16 H 2.698350 2.079823 3.720169 1.079952 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 -0.690418 -1.416041 -0.022998 2 6 0 0.620429 -0.743722 0.001831 3 6 0 0.620429 0.743723 -0.001832 4 6 0 -0.690418 1.416041 0.022998 5 6 0 -1.848687 0.728942 0.015459 6 6 0 -1.848687 -0.728943 -0.015459 7 1 0 -0.674762 -2.505722 -0.045463 8 1 0 -0.674762 2.505722 0.045463 9 1 0 -2.815962 1.228298 0.031646 10 1 0 -2.815961 -1.228299 -0.031646 11 6 0 1.750159 -1.470432 0.030318 12 1 0 2.739699 -1.038516 0.053869 13 1 0 1.762125 -2.549862 0.033022 14 6 0 1.750159 1.470432 -0.030317 15 1 0 1.762125 2.549863 -0.033022 16 1 0 2.739699 1.038515 -0.053868 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2174505 2.3558510 1.3604270 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 186.6679905563 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\xylylene_OPT_PM6.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=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872906063374E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-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 -0.000013044 0.000001881 0.000001330 2 6 0.000008150 -0.000012631 -0.000000787 3 6 0.000015022 -0.000000782 0.000000812 4 6 -0.000008157 0.000010390 -0.000001346 5 6 0.000002489 -0.000001187 0.000000024 6 6 0.000002273 -0.000001565 -0.000000023 7 1 0.000001213 0.000001301 0.000000105 8 1 -0.000000521 -0.000001699 -0.000000105 9 1 0.000000354 -0.000001398 0.000000014 10 1 0.000001387 0.000000391 -0.000000011 11 6 0.000003488 0.000011524 -0.000001721 12 1 -0.000001646 0.000001017 -0.000000193 13 1 -0.000000473 0.000000440 0.000000290 14 6 -0.000008248 -0.000008814 0.000001716 15 1 -0.000000615 0.000000196 -0.000000293 16 1 -0.000001672 0.000000938 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015022 RMS 0.000004865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010955 RMS 0.000003343 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 1 2 9 10 11 12 13 14 15 16 DE= -8.90D-08 DEPred=-8.31D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.91D-02 DXMaxT set to 7.20D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 0 0 -1 1 0 Eigenvalues --- 0.00004 0.00755 0.00946 0.01522 0.01716 Eigenvalues --- 0.01919 0.02326 0.02390 0.02654 0.02925 Eigenvalues --- 0.03136 0.05224 0.05252 0.08803 0.08892 Eigenvalues --- 0.10737 0.10891 0.11071 0.11198 0.12291 Eigenvalues --- 0.12889 0.12964 0.15397 0.16448 0.17508 Eigenvalues --- 0.19379 0.25907 0.25915 0.27196 0.27396 Eigenvalues --- 0.27534 0.27735 0.28238 0.28247 0.40525 Eigenvalues --- 0.48215 0.52199 0.54092 0.56582 0.66926 Eigenvalues --- 0.74171 0.75248 Eigenvalue 1 is 3.98D-05 Eigenvector: D12 D10 D11 D9 D19 1 -0.38334 -0.35602 -0.35602 -0.32870 0.25934 D2 D20 D4 D1 D17 1 0.25933 0.23901 0.23900 0.23276 0.23276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.74172927D-09. DidBck=F Rises=F RFO-DIIS coefs: 3.95007 -3.01947 -0.18887 0.26872 -0.01046 Iteration 1 RMS(Cart)= 0.01722105 RMS(Int)= 0.00006798 Iteration 2 RMS(Cart)= 0.00011725 RMS(Int)= 0.00001643 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78435 0.00001 0.00000 0.00000 -0.00001 2.78434 R2 2.54500 0.00000 -0.00001 0.00000 0.00000 2.54500 R3 2.05985 0.00000 0.00002 0.00000 0.00002 2.05987 R4 2.81087 0.00000 0.00001 0.00000 0.00000 2.81087 R5 2.53900 -0.00001 0.00003 0.00000 0.00003 2.53903 R6 2.78435 0.00001 0.00000 0.00000 -0.00001 2.78434 R7 2.53900 -0.00001 0.00003 0.00000 0.00003 2.53903 R8 2.54500 0.00000 -0.00001 0.00000 0.00000 2.54500 R9 2.05985 0.00000 0.00002 0.00000 0.00002 2.05987 R10 2.75562 0.00000 -0.00006 0.00000 -0.00004 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 2.04081 0.00000 0.00001 0.00000 0.00001 2.04082 R14 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R15 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04081 0.00000 0.00001 0.00000 0.00001 2.04082 A1 2.13206 0.00000 0.00016 0.00000 0.00012 2.13218 A2 2.03055 0.00000 -0.00006 0.00000 -0.00004 2.03051 A3 2.12057 0.00000 -0.00010 0.00000 -0.00007 2.12050 A4 2.04458 0.00000 0.00022 0.00000 0.00015 2.04473 A5 2.09627 0.00001 -0.00018 0.00000 -0.00015 2.09612 A6 2.14233 -0.00001 -0.00003 0.00000 0.00000 2.14234 A7 2.04458 0.00000 0.00022 0.00000 0.00015 2.04473 A8 2.14233 -0.00001 -0.00003 0.00000 0.00000 2.14234 A9 2.09627 0.00001 -0.00018 0.00000 -0.00015 2.09612 A10 2.13206 0.00000 0.00016 0.00000 0.00012 2.13218 A11 2.03055 0.00000 -0.00006 0.00000 -0.00004 2.03051 A12 2.12057 0.00000 -0.00010 0.00000 -0.00007 2.12050 A13 2.10620 0.00000 0.00003 0.00000 0.00001 2.10622 A14 2.12944 0.00000 -0.00003 0.00000 -0.00002 2.12942 A15 2.04754 0.00000 0.00000 0.00000 0.00000 2.04755 A16 2.10620 0.00000 0.00003 0.00000 0.00001 2.10622 A17 2.12944 0.00000 -0.00003 0.00000 -0.00002 2.12942 A18 2.04754 0.00000 0.00000 0.00000 0.00000 2.04755 A19 2.15866 0.00000 0.00000 0.00000 0.00000 2.15867 A20 2.15342 0.00000 0.00001 0.00000 0.00001 2.15342 A21 1.97111 0.00000 -0.00001 0.00000 -0.00001 1.97110 A22 2.15342 0.00000 0.00001 0.00000 0.00001 2.15342 A23 2.15866 0.00000 0.00000 0.00000 0.00000 2.15867 A24 1.97111 0.00000 -0.00001 0.00000 -0.00001 1.97110 D1 -0.02862 0.00000 0.01673 0.00000 0.01673 -0.01189 D2 3.10964 0.00000 0.01870 -0.00002 0.01868 3.12832 D3 3.11553 0.00000 0.01524 0.00000 0.01524 3.13076 D4 -0.02940 0.00000 0.01720 -0.00001 0.01719 -0.01221 D5 0.00209 0.00000 -0.00123 0.00001 -0.00122 0.00087 D6 -3.13920 0.00000 -0.00141 0.00001 -0.00140 -3.14060 D7 3.14100 0.00000 0.00035 0.00000 0.00035 3.14135 D8 -0.00029 0.00000 0.00017 0.00000 0.00017 -0.00012 D9 0.04040 0.00000 -0.02362 0.00000 -0.02362 0.01678 D10 -3.09776 0.00000 -0.02564 0.00002 -0.02562 -3.12339 D11 -3.09776 0.00000 -0.02564 0.00002 -0.02562 -3.12339 D12 0.04725 0.00000 -0.02766 0.00003 -0.02763 0.01963 D13 -3.13670 0.00000 -0.00287 0.00001 -0.00286 -3.13956 D14 0.00378 0.00000 -0.00223 0.00002 -0.00221 0.00157 D15 0.00137 0.00000 -0.00080 0.00000 -0.00080 0.00057 D16 -3.14133 0.00000 -0.00016 0.00001 -0.00015 -3.14148 D17 -0.02862 0.00000 0.01673 0.00000 0.01673 -0.01189 D18 3.11553 0.00000 0.01524 0.00000 0.01524 3.13076 D19 3.10964 0.00000 0.01870 -0.00002 0.01868 3.12832 D20 -0.02940 0.00000 0.01720 -0.00001 0.01719 -0.01221 D21 -3.14133 0.00000 -0.00016 0.00001 -0.00015 -3.14148 D22 0.00137 0.00000 -0.00080 0.00000 -0.00080 0.00057 D23 0.00378 0.00000 -0.00224 0.00002 -0.00221 0.00157 D24 -3.13670 0.00000 -0.00288 0.00001 -0.00286 -3.13956 D25 0.00209 0.00000 -0.00123 0.00001 -0.00122 0.00087 D26 -3.13920 0.00000 -0.00141 0.00001 -0.00140 -3.14060 D27 3.14100 0.00000 0.00035 0.00000 0.00035 3.14135 D28 -0.00029 0.00000 0.00017 0.00000 0.00017 -0.00012 D29 0.01214 0.00000 -0.00709 -0.00001 -0.00710 0.00504 D30 -3.12974 0.00000 -0.00692 -0.00001 -0.00693 -3.13667 D31 -3.12974 0.00000 -0.00692 -0.00001 -0.00693 -3.13667 D32 0.01157 0.00000 -0.00675 -0.00001 -0.00676 0.00481 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.060094 0.001800 NO RMS Displacement 0.017221 0.001200 NO Predicted change in Energy=-7.386692D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903971 0.603872 0.002628 2 6 0 -0.432409 0.530257 0.007826 3 6 0 0.311775 1.818074 -0.006972 4 6 0 -0.486824 3.056286 -0.003548 5 6 0 -1.833488 3.040873 -0.001331 6 6 0 -2.563062 1.778321 -0.001158 7 1 0 -2.435815 -0.347609 0.003034 8 1 0 0.071970 3.992193 -0.003934 9 1 0 -2.421041 3.957401 0.000279 10 1 0 -3.650533 1.829716 -0.004078 11 6 0 0.182414 -0.664263 0.026911 12 1 0 1.255524 -0.785504 0.033510 13 1 0 -0.347276 -1.604811 0.037677 14 6 0 1.653742 1.881852 -0.024526 15 1 0 2.204152 2.810427 -0.035277 16 1 0 2.294643 1.012641 -0.029784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473411 0.000000 3 C 2.526641 1.487449 0.000000 4 C 2.832433 2.526641 1.473411 0.000000 5 C 2.438024 2.875118 2.469296 1.346754 0.000000 6 C 1.346754 2.469296 2.875118 2.438024 1.458189 7 H 1.090034 2.187306 3.498505 3.922385 3.441603 8 H 3.922385 3.498505 2.187306 1.090034 2.129739 9 H 3.393158 3.962326 3.470599 2.133827 1.088689 10 H 2.133827 3.470599 3.962326 3.393158 2.183703 11 C 2.441671 1.343596 2.485937 3.780382 4.218139 12 H 3.451627 2.140328 2.769643 4.218590 4.917761 13 H 2.702371 2.136973 3.486042 4.663368 4.877780 14 C 3.780382 2.485937 1.343596 2.441671 3.674866 15 H 4.663368 3.486042 2.136973 2.702371 4.044354 16 H 4.218590 2.769643 2.140328 3.451627 4.599565 6 7 8 9 10 6 C 0.000000 7 H 2.129739 0.000000 8 H 3.441603 5.012276 0.000000 9 H 2.183703 4.305036 2.493258 0.000000 10 H 1.088689 2.493258 4.305036 2.457378 0.000000 11 C 3.674866 2.637416 4.657868 5.304570 4.573005 12 H 4.599565 3.717347 4.922255 6.001115 5.559693 13 H 4.044354 2.437982 5.612838 5.936337 4.765420 14 C 4.218139 4.657868 2.637416 4.573005 5.304570 15 H 4.877780 5.612838 2.437982 4.765420 5.936337 16 H 4.917761 4.922255 3.717347 5.559693 6.001115 11 12 13 14 15 11 C 0.000000 12 H 1.079958 0.000000 13 H 1.079499 1.800069 0.000000 14 C 2.941114 2.697542 4.020542 0.000000 15 H 4.020542 3.719589 5.099944 1.079499 0.000000 16 H 2.697542 2.077763 3.719589 1.079958 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 -0.690558 -1.416184 -0.009552 2 6 0 0.620407 -0.743724 0.000761 3 6 0 0.620408 0.743724 -0.000761 4 6 0 -0.690558 1.416184 0.009552 5 6 0 -1.848835 0.729066 0.006421 6 6 0 -1.848835 -0.729066 -0.006421 7 1 0 -0.674995 -2.506067 -0.018884 8 1 0 -0.674995 2.506067 0.018884 9 1 0 -2.816123 1.228619 0.013146 10 1 0 -2.816123 -1.228619 -0.013146 11 6 0 1.750408 -1.470503 0.012594 12 1 0 2.740210 -1.038641 0.022377 13 1 0 1.762374 -2.549935 0.013718 14 6 0 1.750408 1.470503 -0.012594 15 1 0 1.762374 2.549935 -0.013718 16 1 0 2.740210 1.038640 -0.022377 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178564 2.3558229 1.3601582 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 186.6671430617 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\xylylene_OPT_PM6.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=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872904982750E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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 -0.000010433 0.000002438 0.000000429 2 6 0.000005155 -0.000012016 -0.000000369 3 6 0.000012975 0.000001553 0.000000378 4 6 -0.000007316 0.000007812 -0.000000440 5 6 0.000003338 -0.000000460 0.000000043 6 6 0.000002066 -0.000002662 -0.000000041 7 1 0.000001007 0.000001101 0.000000044 8 1 -0.000000452 -0.000001422 -0.000000043 9 1 0.000000304 -0.000001142 -0.000000002 10 1 0.000001141 0.000000307 0.000000004 11 6 0.000003290 0.000009801 -0.000000437 12 1 -0.000001728 0.000000953 -0.000000092 13 1 -0.000000335 0.000000349 0.000000051 14 6 -0.000006850 -0.000007752 0.000000437 15 1 -0.000000471 0.000000118 -0.000000050 16 1 -0.000001691 0.000001022 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012975 RMS 0.000004144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009321 RMS 0.000002821 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 1 10 11 12 13 14 15 16 17 DE= -1.08D-07 DEPred=-7.39D-08 R= 1.46D+00 Trust test= 1.46D+00 RLast= 7.19D-02 DXMaxT set to 7.20D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 0 0 -1 1 0 Eigenvalues --- 0.00002 0.00755 0.00946 0.01522 0.01716 Eigenvalues --- 0.01917 0.02326 0.02390 0.02654 0.02925 Eigenvalues --- 0.03136 0.05224 0.05250 0.08882 0.08896 Eigenvalues --- 0.10757 0.10889 0.10891 0.11198 0.12295 Eigenvalues --- 0.12780 0.12932 0.15398 0.16446 0.17511 Eigenvalues --- 0.19379 0.25907 0.25912 0.27256 0.27440 Eigenvalues --- 0.27534 0.27735 0.28243 0.28251 0.42676 Eigenvalues --- 0.49341 0.52201 0.54092 0.57231 0.66929 Eigenvalues --- 0.75248 0.76384 Eigenvalue 1 is 2.49D-05 Eigenvector: D12 D10 D11 D9 D19 1 0.38396 0.35616 0.35616 0.32836 -0.25962 D2 D20 D4 D17 D1 1 -0.25962 -0.23902 -0.23902 -0.23259 -0.23259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.23882191D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.19041 4.10279 -2.74047 -0.43069 0.25878 Iteration 1 RMS(Cart)= 0.00152722 RMS(Int)= 0.00001842 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00001841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78434 0.00001 0.00000 0.00000 0.00000 2.78434 R2 2.54500 0.00000 -0.00001 0.00000 0.00000 2.54500 R3 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R4 2.81087 0.00000 0.00002 0.00000 0.00000 2.81087 R5 2.53903 -0.00001 0.00000 0.00000 0.00000 2.53903 R6 2.78434 0.00001 0.00000 0.00000 0.00000 2.78434 R7 2.53903 -0.00001 0.00000 0.00000 0.00000 2.53903 R8 2.54500 0.00000 -0.00001 0.00000 0.00000 2.54500 R9 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R10 2.75558 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 2.04082 R14 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R15 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 A1 2.13218 0.00000 0.00004 0.00000 0.00000 2.13217 A2 2.03051 0.00000 -0.00002 0.00000 0.00000 2.03051 A3 2.12050 0.00000 -0.00002 0.00000 0.00000 2.12050 A4 2.04473 0.00000 0.00007 0.00000 -0.00001 2.04472 A5 2.09612 0.00001 -0.00003 0.00000 0.00000 2.09612 A6 2.14234 -0.00001 -0.00003 0.00000 0.00000 2.14234 A7 2.04473 0.00000 0.00007 0.00000 -0.00001 2.04472 A8 2.14234 -0.00001 -0.00003 0.00000 0.00000 2.14234 A9 2.09612 0.00001 -0.00003 0.00000 0.00000 2.09612 A10 2.13218 0.00000 0.00004 0.00000 0.00000 2.13217 A11 2.03051 0.00000 -0.00002 0.00000 0.00000 2.03051 A12 2.12050 0.00000 -0.00002 0.00000 0.00000 2.12050 A13 2.10622 0.00000 0.00001 0.00000 0.00000 2.10622 A14 2.12942 0.00000 -0.00001 0.00000 0.00000 2.12942 A15 2.04755 0.00000 -0.00001 0.00000 0.00000 2.04755 A16 2.10622 0.00000 0.00001 0.00000 0.00000 2.10622 A17 2.12942 0.00000 -0.00001 0.00000 0.00000 2.12942 A18 2.04755 0.00000 -0.00001 0.00000 0.00000 2.04755 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 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A23 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 -0.01189 0.00000 -0.00149 0.00000 -0.00148 -0.01337 D2 3.12832 0.00000 -0.00165 -0.00001 -0.00166 3.12666 D3 3.13076 0.00000 -0.00136 0.00001 -0.00135 3.12941 D4 -0.01221 0.00000 -0.00152 0.00000 -0.00152 -0.01373 D5 0.00087 0.00000 0.00010 0.00000 0.00011 0.00098 D6 -3.14060 0.00000 0.00012 0.00001 0.00012 -3.14047 D7 3.14135 0.00000 -0.00003 0.00000 -0.00003 3.14132 D8 -0.00012 0.00000 -0.00002 0.00000 -0.00001 -0.00014 D9 0.01678 0.00000 0.00210 -0.00001 0.00209 0.01888 D10 -3.12339 0.00000 0.00227 0.00001 0.00227 -3.12112 D11 -3.12339 0.00000 0.00227 0.00001 0.00227 -3.12112 D12 0.01963 0.00000 0.00243 0.00002 0.00245 0.02208 D13 -3.13956 0.00000 0.00024 0.00001 0.00025 -3.13931 D14 0.00157 0.00000 0.00018 0.00002 0.00020 0.00177 D15 0.00057 0.00000 0.00007 0.00000 0.00007 0.00064 D16 -3.14148 0.00000 0.00001 0.00001 0.00001 -3.14147 D17 -0.01189 0.00000 -0.00149 0.00000 -0.00148 -0.01337 D18 3.13076 0.00000 -0.00136 0.00001 -0.00135 3.12941 D19 3.12832 0.00000 -0.00165 -0.00001 -0.00166 3.12666 D20 -0.01221 0.00000 -0.00152 0.00000 -0.00152 -0.01373 D21 -3.14148 0.00000 0.00001 0.00001 0.00001 -3.14147 D22 0.00057 0.00000 0.00007 0.00000 0.00007 0.00064 D23 0.00157 0.00000 0.00018 0.00002 0.00020 0.00177 D24 -3.13956 0.00000 0.00024 0.00001 0.00025 -3.13931 D25 0.00087 0.00000 0.00010 0.00000 0.00011 0.00098 D26 -3.14060 0.00000 0.00012 0.00001 0.00012 -3.14047 D27 3.14135 0.00000 -0.00003 0.00000 -0.00003 3.14132 D28 -0.00012 0.00000 -0.00002 0.00000 -0.00001 -0.00014 D29 0.00504 0.00000 0.00064 -0.00001 0.00063 0.00567 D30 -3.13667 0.00000 0.00063 -0.00001 0.00061 -3.13605 D31 -3.13667 0.00000 0.00063 -0.00001 0.00061 -3.13605 D32 0.00481 0.00000 0.00061 -0.00002 0.00060 0.00540 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.005332 0.001800 NO RMS Displacement 0.001527 0.001200 NO Predicted change in Energy=-5.434969D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903961 0.603864 0.001473 2 6 0 -0.432404 0.530256 0.007941 3 6 0 0.311779 1.818071 -0.007086 4 6 0 -0.486814 3.056281 -0.002394 5 6 0 -1.833479 3.040869 -0.000549 6 6 0 -2.563052 1.778315 -0.001940 7 1 0 -2.435800 -0.347619 0.000744 8 1 0 0.071984 3.992187 -0.001644 9 1 0 -2.421033 3.957394 0.001887 10 1 0 -3.650521 1.829711 -0.005686 11 6 0 0.182408 -0.664244 0.028522 12 1 0 1.255512 -0.785471 0.036331 13 1 0 -0.347284 -1.604789 0.039457 14 6 0 1.653725 1.881846 -0.026137 15 1 0 2.204131 2.810422 -0.037056 16 1 0 2.294612 1.012634 -0.032606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473410 0.000000 3 C 2.526632 1.487448 0.000000 4 C 2.832432 2.526632 1.473410 0.000000 5 C 2.438025 2.875110 2.469293 1.346755 0.000000 6 C 1.346755 2.469293 2.875110 2.438025 1.458191 7 H 1.090034 2.187307 3.498494 3.922384 3.441604 8 H 3.922384 3.498494 2.187307 1.090034 2.129741 9 H 3.393158 3.962316 3.470597 2.133828 1.088689 10 H 2.133828 3.470597 3.962316 3.393158 2.183705 11 C 2.441673 1.343596 2.485939 3.780361 4.218117 12 H 3.451628 2.140329 2.769648 4.218562 4.917734 13 H 2.702375 2.136973 3.486043 4.663346 4.877757 14 C 3.780361 2.485939 1.343596 2.441673 3.674857 15 H 4.663346 3.486043 2.136973 2.702375 4.044345 16 H 4.218562 2.769648 2.140329 3.451628 4.599554 6 7 8 9 10 6 C 0.000000 7 H 2.129741 0.000000 8 H 3.441604 5.012275 0.000000 9 H 2.183705 4.305038 2.493262 0.000000 10 H 1.088689 2.493262 4.305038 2.457383 0.000000 11 C 3.674857 2.637431 4.657838 5.304541 4.573000 12 H 4.599554 3.717361 4.922214 6.001078 5.559685 13 H 4.044345 2.438006 5.612807 5.936305 4.765417 14 C 4.218117 4.657838 2.637431 4.573000 5.304541 15 H 4.877757 5.612807 2.438006 4.765417 5.936305 16 H 4.917734 4.922215 3.717361 5.559686 6.001078 11 12 13 14 15 11 C 0.000000 12 H 1.079958 0.000000 13 H 1.079499 1.800069 0.000000 14 C 2.941145 2.697602 4.020568 0.000000 15 H 4.020568 3.719638 5.099966 1.079499 0.000000 16 H 2.697602 2.077898 3.719638 1.079958 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 -0.690549 -1.416175 -0.010745 2 6 0 0.620410 -0.743723 0.000856 3 6 0 0.620410 0.743723 -0.000856 4 6 0 -0.690549 1.416175 0.010745 5 6 0 -1.848827 0.729060 0.007223 6 6 0 -1.848827 -0.729060 -0.007223 7 1 0 -0.674981 -2.506047 -0.021241 8 1 0 -0.674981 2.506047 0.021241 9 1 0 -2.816113 1.228602 0.014786 10 1 0 -2.816113 -1.228602 -0.014786 11 6 0 1.750392 -1.470504 0.014166 12 1 0 2.740182 -1.038644 0.025171 13 1 0 1.762354 -2.549936 0.015430 14 6 0 1.750392 1.470504 -0.014166 15 1 0 1.762354 2.549936 -0.015430 16 1 0 2.740183 1.038644 -0.025171 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178263 2.3558269 1.3601725 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 186.6671654576 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\xylylene_OPT_PM6.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=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872905035594E-01 A.U. after 8 cycles NFock= 7 Conv=0.84D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011914 0.000002797 0.000000462 2 6 0.000005955 -0.000013585 -0.000000274 3 6 0.000014734 0.000001642 0.000000287 4 6 -0.000008368 0.000008918 -0.000000477 5 6 0.000003645 -0.000000876 0.000000014 6 6 0.000002580 -0.000002721 -0.000000009 7 1 0.000001124 0.000001266 0.000000035 8 1 -0.000000535 -0.000001606 -0.000000034 9 1 0.000000364 -0.000001291 0.000000013 10 1 0.000001300 0.000000330 -0.000000011 11 6 0.000003736 0.000011075 -0.000000561 12 1 -0.000001952 0.000001132 -0.000000109 13 1 -0.000000407 0.000000420 0.000000063 14 6 -0.000007731 -0.000008768 0.000000560 15 1 -0.000000567 0.000000143 -0.000000062 16 1 -0.000001963 0.000001123 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014734 RMS 0.000004704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010613 RMS 0.000003213 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 1 10 11 12 13 14 15 16 17 18 DE= 5.28D-09 DEPred=-5.43D-09 R=-9.72D-01 Trust test=-9.72D-01 RLast= 6.38D-03 DXMaxT set to 3.60D-01 ITU= -1 0 0 0 0 1 1 1 1 1 1 1 0 0 0 -1 1 0 Eigenvalues --- 0.00002 0.00755 0.00948 0.01522 0.01723 Eigenvalues --- 0.01920 0.02326 0.02388 0.02654 0.02924 Eigenvalues --- 0.03136 0.05224 0.05246 0.08892 0.09006 Eigenvalues --- 0.10505 0.10870 0.10891 0.11198 0.12265 Eigenvalues --- 0.12867 0.12930 0.15398 0.16441 0.17511 Eigenvalues --- 0.19379 0.25903 0.25909 0.27253 0.27439 Eigenvalues --- 0.27534 0.27735 0.28243 0.28251 0.42654 Eigenvalues --- 0.49336 0.52201 0.54092 0.56867 0.66908 Eigenvalues --- 0.75248 0.76031 Eigenvalue 1 is 1.68D-05 Eigenvector: D12 D10 D11 D9 D19 1 0.38311 0.35603 0.35601 0.32893 -0.25930 D2 D20 D4 D17 D1 1 -0.25929 -0.23886 -0.23884 -0.23295 -0.23295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.61333873D-09. DidBck=T Rises=F RFO-DIIS coefs: -5.70561 6.36032 0.67077 -0.18421 -0.14128 Iteration 1 RMS(Cart)= 0.00787931 RMS(Int)= 0.00001519 Iteration 2 RMS(Cart)= 0.00002455 RMS(Int)= 0.00000633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78434 0.00001 0.00001 0.00000 0.00001 2.78435 R2 2.54500 0.00000 -0.00001 0.00000 -0.00001 2.54499 R3 2.05987 0.00000 0.00000 0.00000 0.00000 2.05986 R4 2.81087 0.00000 0.00002 0.00000 0.00001 2.81088 R5 2.53903 -0.00001 0.00000 0.00000 0.00000 2.53902 R6 2.78434 0.00001 0.00001 0.00000 0.00001 2.78435 R7 2.53903 -0.00001 0.00000 0.00000 0.00000 2.53902 R8 2.54500 0.00000 -0.00001 0.00000 -0.00001 2.54499 R9 2.05987 0.00000 0.00000 0.00000 0.00000 2.05986 R10 2.75558 0.00000 -0.00002 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 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 A1 2.13217 0.00000 0.00003 0.00000 0.00002 2.13219 A2 2.03051 0.00000 -0.00002 0.00000 -0.00001 2.03050 A3 2.12050 0.00000 -0.00001 0.00000 -0.00001 2.12049 A4 2.04472 0.00000 0.00006 0.00000 0.00003 2.04475 A5 2.09612 0.00001 -0.00002 0.00000 -0.00001 2.09611 A6 2.14234 -0.00001 -0.00004 0.00000 -0.00002 2.14232 A7 2.04472 0.00000 0.00006 0.00000 0.00003 2.04475 A8 2.14234 -0.00001 -0.00004 0.00000 -0.00002 2.14232 A9 2.09612 0.00001 -0.00002 0.00000 -0.00001 2.09611 A10 2.13217 0.00000 0.00003 0.00000 0.00002 2.13219 A11 2.03051 0.00000 -0.00002 0.00000 -0.00001 2.03050 A12 2.12050 0.00000 -0.00001 0.00000 -0.00001 2.12049 A13 2.10622 0.00000 0.00002 0.00000 0.00001 2.10623 A14 2.12942 0.00000 -0.00001 0.00000 0.00000 2.12942 A15 2.04755 0.00000 -0.00001 0.00000 -0.00001 2.04754 A16 2.10622 0.00000 0.00002 0.00000 0.00001 2.10623 A17 2.12942 0.00000 -0.00001 0.00000 0.00000 2.12942 A18 2.04755 0.00000 -0.00001 0.00000 -0.00001 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 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A23 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 -0.01337 0.00000 0.00765 0.00000 0.00766 -0.00572 D2 3.12666 0.00000 0.00855 0.00000 0.00855 3.13521 D3 3.12941 0.00000 0.00697 0.00001 0.00697 3.13639 D4 -0.01373 0.00000 0.00787 0.00000 0.00786 -0.00587 D5 0.00098 0.00000 -0.00056 0.00000 -0.00056 0.00042 D6 -3.14047 0.00000 -0.00064 0.00000 -0.00064 -3.14112 D7 3.14132 0.00000 0.00016 0.00000 0.00016 3.14147 D8 -0.00014 0.00000 0.00008 0.00000 0.00008 -0.00006 D9 0.01888 0.00000 -0.01080 -0.00001 -0.01081 0.00807 D10 -3.12112 0.00000 -0.01173 0.00000 -0.01172 -3.13284 D11 -3.12112 0.00000 -0.01173 0.00000 -0.01172 -3.13284 D12 0.02208 0.00000 -0.01265 0.00001 -0.01264 0.00944 D13 -3.13931 0.00000 -0.00132 0.00001 -0.00131 -3.14062 D14 0.00177 0.00000 -0.00102 0.00001 -0.00101 0.00075 D15 0.00064 0.00000 -0.00037 0.00000 -0.00037 0.00027 D16 -3.14147 0.00000 -0.00007 0.00000 -0.00007 -3.14154 D17 -0.01337 0.00000 0.00765 0.00000 0.00766 -0.00572 D18 3.12941 0.00000 0.00697 0.00001 0.00697 3.13639 D19 3.12666 0.00000 0.00855 0.00000 0.00855 3.13521 D20 -0.01373 0.00000 0.00787 0.00000 0.00786 -0.00587 D21 -3.14147 0.00000 -0.00007 0.00000 -0.00007 -3.14154 D22 0.00064 0.00000 -0.00036 0.00000 -0.00037 0.00027 D23 0.00177 0.00000 -0.00102 0.00001 -0.00101 0.00075 D24 -3.13931 0.00000 -0.00132 0.00001 -0.00131 -3.14062 D25 0.00098 0.00000 -0.00056 0.00000 -0.00056 0.00042 D26 -3.14047 0.00000 -0.00064 0.00000 -0.00064 -3.14112 D27 3.14132 0.00000 0.00016 0.00000 0.00016 3.14147 D28 -0.00014 0.00000 0.00008 0.00000 0.00008 -0.00006 D29 0.00567 0.00000 -0.00324 0.00000 -0.00325 0.00243 D30 -3.13605 0.00000 -0.00316 -0.00001 -0.00317 -3.13922 D31 -3.13605 0.00000 -0.00316 -0.00001 -0.00317 -3.13922 D32 0.00540 0.00000 -0.00308 -0.00001 -0.00309 0.00231 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.027503 0.001800 NO RMS Displacement 0.007879 0.001200 NO Predicted change in Energy=-1.924523D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903999 0.603904 0.007430 2 6 0 -0.432426 0.530258 0.007349 3 6 0 0.311765 1.818089 -0.006495 4 6 0 -0.486861 3.056290 -0.008351 5 6 0 -1.833519 3.040881 -0.004584 6 6 0 -2.563087 1.778346 0.002095 7 1 0 -2.435850 -0.347558 0.012562 8 1 0 0.071920 3.992191 -0.013462 9 1 0 -2.421077 3.957404 -0.006409 10 1 0 -3.650561 1.829750 0.002610 11 6 0 0.182428 -0.664327 0.020211 12 1 0 1.255552 -0.785614 0.021777 13 1 0 -0.347246 -1.604892 0.030275 14 6 0 1.653796 1.881876 -0.017826 15 1 0 2.204228 2.810446 -0.027874 16 1 0 2.294738 1.012681 -0.018052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473414 0.000000 3 C 2.526667 1.487454 0.000000 4 C 2.832442 2.526667 1.473414 0.000000 5 C 2.438025 2.875139 2.469305 1.346751 0.000000 6 C 1.346751 2.469305 2.875139 2.438025 1.458186 7 H 1.090033 2.187303 3.498539 3.922394 3.441600 8 H 3.922394 3.498539 2.187303 1.090033 2.129734 9 H 3.393158 3.962354 3.470604 2.133823 1.088688 10 H 2.133823 3.470604 3.962354 3.393158 2.183697 11 C 2.441669 1.343594 2.485926 3.780443 4.218201 12 H 3.451626 2.140326 2.769620 4.218665 4.917836 13 H 2.702366 2.136972 3.486035 4.663432 4.877850 14 C 3.780443 2.485926 1.343594 2.441669 3.674892 15 H 4.663432 3.486035 2.136972 2.702366 4.044384 16 H 4.218665 2.769620 2.140326 3.451626 4.599595 6 7 8 9 10 6 C 0.000000 7 H 2.129734 0.000000 8 H 3.441600 5.012285 0.000000 9 H 2.183697 4.305029 2.493249 0.000000 10 H 1.088688 2.493249 4.305029 2.457361 0.000000 11 C 3.674892 2.637381 4.657950 5.304652 4.573022 12 H 4.599595 3.717314 4.922361 6.001217 5.559715 13 H 4.044384 2.437923 5.612926 5.936434 4.765440 14 C 4.218201 4.657950 2.637381 4.573022 5.304652 15 H 4.877850 5.612926 2.437923 4.765440 5.936434 16 H 4.917836 4.922361 3.717314 5.559715 6.001217 11 12 13 14 15 11 C 0.000000 12 H 1.079957 0.000000 13 H 1.079499 1.800069 0.000000 14 C 2.941007 2.697345 4.020452 0.000000 15 H 4.020452 3.719422 5.099864 1.079499 0.000000 16 H 2.697345 2.077343 3.719422 1.079957 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 -0.690587 -1.416213 -0.004593 2 6 0 0.620400 -0.743727 0.000366 3 6 0 0.620400 0.743727 -0.000366 4 6 0 -0.690587 1.416213 0.004593 5 6 0 -1.848859 0.729087 0.003088 6 6 0 -1.848859 -0.729087 -0.003088 7 1 0 -0.675036 -2.506126 -0.009080 8 1 0 -0.675036 2.506126 0.009080 9 1 0 -2.816151 1.228664 0.006322 10 1 0 -2.816151 -1.228664 -0.006321 11 6 0 1.750456 -1.470491 0.006056 12 1 0 2.740289 -1.038616 0.010759 13 1 0 1.762443 -2.549923 0.006597 14 6 0 1.750456 1.470491 -0.006056 15 1 0 1.762443 2.549923 -0.006597 16 1 0 2.740289 1.038616 -0.010759 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179540 2.3558076 1.3601173 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 186.6671004616 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\xylylene_OPT_PM6.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=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872904835925E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004103 0.000000805 0.000000196 2 6 0.000002015 -0.000004837 -0.000000039 3 6 0.000005199 0.000000673 0.000000060 4 6 -0.000002745 0.000003153 -0.000000205 5 6 0.000001166 -0.000000101 -0.000000034 6 6 0.000000671 -0.000000963 0.000000037 7 1 0.000000403 0.000000442 0.000000001 8 1 -0.000000183 -0.000000569 -0.000000001 9 1 0.000000112 -0.000000453 -0.000000004 10 1 0.000000448 0.000000128 0.000000002 11 6 0.000001369 0.000003868 -0.000000269 12 1 -0.000000675 0.000000370 0.000000012 13 1 -0.000000148 0.000000154 0.000000017 14 6 -0.000002670 -0.000003119 0.000000260 15 1 -0.000000204 0.000000049 -0.000000023 16 1 -0.000000656 0.000000400 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005199 RMS 0.000001639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003657 RMS 0.000001119 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 1 10 11 12 13 14 15 16 17 18 19 DE= -2.00D-08 DEPred=-1.92D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.29D-02 DXMaxT set to 3.60D-01 ITU= 0 -1 0 0 0 0 1 1 1 1 1 1 1 0 0 0 -1 1 0 Eigenvalues --- 0.00002 0.00755 0.00950 0.01522 0.01726 Eigenvalues --- 0.01924 0.02326 0.02388 0.02654 0.02923 Eigenvalues --- 0.03136 0.05224 0.05242 0.08892 0.09076 Eigenvalues --- 0.10257 0.10876 0.10891 0.11198 0.12221 Eigenvalues --- 0.12928 0.12977 0.15398 0.16447 0.17512 Eigenvalues --- 0.19379 0.25897 0.25909 0.27251 0.27438 Eigenvalues --- 0.27534 0.27735 0.28243 0.28251 0.42650 Eigenvalues --- 0.49326 0.52201 0.54092 0.56508 0.66853 Eigenvalues --- 0.75248 0.75669 Eigenvalue 1 is 1.50D-05 Eigenvector: D12 D10 D11 D9 D19 1 -0.38316 -0.35604 -0.35603 -0.32891 0.25932 D2 D20 D4 D1 D17 1 0.25931 0.23884 0.23883 0.23295 0.23295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.97734404D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.58522 -0.39250 -0.15139 -0.07156 0.03023 Iteration 1 RMS(Cart)= 0.00481796 RMS(Int)= 0.00000619 Iteration 2 RMS(Cart)= 0.00000918 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 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 2.81088 0.00000 0.00001 0.00000 0.00000 2.81088 R5 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R6 2.78435 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 -0.00001 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 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 A1 2.13219 0.00000 0.00001 0.00000 0.00000 2.13219 A2 2.03050 0.00000 -0.00001 0.00000 0.00000 2.03050 A3 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A4 2.04475 0.00000 0.00002 0.00000 0.00001 2.04476 A5 2.09611 0.00000 -0.00001 0.00000 0.00000 2.09611 A6 2.14232 0.00000 -0.00001 0.00000 -0.00001 2.14231 A7 2.04475 0.00000 0.00002 0.00000 0.00001 2.04476 A8 2.14232 0.00000 -0.00001 0.00000 -0.00001 2.14231 A9 2.09611 0.00000 -0.00001 0.00000 0.00000 2.09611 A10 2.13219 0.00000 0.00001 0.00000 0.00000 2.13219 A11 2.03050 0.00000 -0.00001 0.00000 0.00000 2.03050 A12 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A13 2.10623 0.00000 0.00001 0.00000 0.00000 2.10623 A14 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A15 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A16 2.10623 0.00000 0.00001 0.00000 0.00000 2.10623 A17 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A18 2.04754 0.00000 0.00000 0.00000 0.00000 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 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A23 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 -0.00572 0.00000 0.00468 0.00000 0.00468 -0.00104 D2 3.13521 0.00000 0.00523 0.00000 0.00523 3.14044 D3 3.13639 0.00000 0.00426 0.00000 0.00426 3.14065 D4 -0.00587 0.00000 0.00481 0.00000 0.00481 -0.00106 D5 0.00042 0.00000 -0.00034 0.00000 -0.00034 0.00008 D6 -3.14112 0.00000 -0.00039 0.00000 -0.00039 -3.14151 D7 3.14147 0.00000 0.00010 0.00000 0.00010 3.14157 D8 -0.00006 0.00000 0.00005 0.00000 0.00005 -0.00001 D9 0.00807 0.00000 -0.00661 0.00000 -0.00661 0.00146 D10 -3.13284 0.00000 -0.00717 0.00000 -0.00717 -3.14001 D11 -3.13284 0.00000 -0.00717 0.00000 -0.00717 -3.14001 D12 0.00944 0.00000 -0.00773 0.00000 -0.00773 0.00171 D13 -3.14062 0.00000 -0.00080 0.00000 -0.00080 -3.14142 D14 0.00075 0.00000 -0.00062 0.00000 -0.00062 0.00014 D15 0.00027 0.00000 -0.00023 0.00000 -0.00022 0.00005 D16 -3.14154 0.00000 -0.00004 0.00000 -0.00004 -3.14158 D17 -0.00572 0.00000 0.00468 0.00000 0.00468 -0.00104 D18 3.13639 0.00000 0.00426 0.00000 0.00426 3.14065 D19 3.13521 0.00000 0.00523 0.00000 0.00523 3.14044 D20 -0.00587 0.00000 0.00481 0.00000 0.00481 -0.00106 D21 -3.14154 0.00000 -0.00004 0.00000 -0.00004 -3.14158 D22 0.00027 0.00000 -0.00023 0.00000 -0.00022 0.00005 D23 0.00075 0.00000 -0.00062 0.00000 -0.00062 0.00014 D24 -3.14062 0.00000 -0.00080 0.00000 -0.00080 -3.14142 D25 0.00042 0.00000 -0.00034 0.00000 -0.00034 0.00008 D26 -3.14112 0.00000 -0.00039 0.00000 -0.00039 -3.14151 D27 3.14147 0.00000 0.00010 0.00000 0.00010 3.14157 D28 -0.00006 0.00000 0.00005 0.00000 0.00005 -0.00001 D29 0.00243 0.00000 -0.00198 0.00000 -0.00199 0.00044 D30 -3.13922 0.00000 -0.00194 0.00000 -0.00194 -3.14116 D31 -3.13922 0.00000 -0.00194 0.00000 -0.00194 -3.14116 D32 0.00231 0.00000 -0.00189 0.00000 -0.00189 0.00042 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.016814 0.001800 NO RMS Displacement 0.004818 0.001200 NO Predicted change in Energy=-3.436142D-09 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) 1.3468 -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(3,14) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3468 -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(11,12) 1.08 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0795 -DE/DX = 0.0 ! ! R16 R(14,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1655 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.3391 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4953 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1558 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.0984 -DE/DX = 0.0 ! ! A6 A(3,2,11) 122.7458 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1558 -DE/DX = 0.0 ! ! A8 A(2,3,14) 122.7458 -DE/DX = 0.0 ! ! A9 A(4,3,14) 120.0984 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1655 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.3391 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4953 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6779 -DE/DX = 0.0 ! ! A14 A(4,5,9) 122.0067 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.3154 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6779 -DE/DX = 0.0 ! ! A17 A(1,6,10) 122.0067 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.3154 -DE/DX = 0.0 ! ! A19 A(2,11,12) 123.6824 -DE/DX = 0.0 ! ! A20 A(2,11,13) 123.382 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9355 -DE/DX = 0.0 ! ! A22 A(3,14,15) 123.382 -DE/DX = 0.0 ! ! A23 A(3,14,16) 123.6824 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9355 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.3275 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 179.6344 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.7017 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) -0.3364 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0239 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9726 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9932 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0034 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.4624 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -179.4984 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) -179.4984 -DE/DX = 0.0 ! ! D12 D(11,2,3,14) 0.5408 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -179.9441 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) 0.0432 -DE/DX = 0.0 ! ! D15 D(3,2,11,12) 0.0156 -DE/DX = 0.0 ! ! D16 D(3,2,11,13) -179.9971 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.3275 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 179.7017 -DE/DX = 0.0 ! ! D19 D(14,3,4,5) 179.6344 -DE/DX = 0.0 ! ! D20 D(14,3,4,8) -0.3364 -DE/DX = 0.0 ! ! D21 D(2,3,14,15) -179.9971 -DE/DX = 0.0 ! ! D22 D(2,3,14,16) 0.0156 -DE/DX = 0.0 ! ! D23 D(4,3,14,15) 0.0433 -DE/DX = 0.0 ! ! D24 D(4,3,14,16) -179.9441 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0239 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -179.9726 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) 179.9932 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) -0.0034 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.139 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) -179.8643 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) -179.8643 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) 0.1324 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903999 0.603904 0.007430 2 6 0 -0.432426 0.530258 0.007349 3 6 0 0.311765 1.818089 -0.006495 4 6 0 -0.486861 3.056290 -0.008351 5 6 0 -1.833519 3.040881 -0.004584 6 6 0 -2.563087 1.778346 0.002095 7 1 0 -2.435850 -0.347558 0.012562 8 1 0 0.071920 3.992191 -0.013462 9 1 0 -2.421077 3.957404 -0.006409 10 1 0 -3.650561 1.829750 0.002610 11 6 0 0.182428 -0.664327 0.020211 12 1 0 1.255552 -0.785614 0.021777 13 1 0 -0.347246 -1.604892 0.030275 14 6 0 1.653796 1.881876 -0.017826 15 1 0 2.204228 2.810446 -0.027874 16 1 0 2.294738 1.012681 -0.018052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473414 0.000000 3 C 2.526667 1.487454 0.000000 4 C 2.832442 2.526667 1.473414 0.000000 5 C 2.438025 2.875139 2.469305 1.346751 0.000000 6 C 1.346751 2.469305 2.875139 2.438025 1.458186 7 H 1.090033 2.187303 3.498539 3.922394 3.441600 8 H 3.922394 3.498539 2.187303 1.090033 2.129734 9 H 3.393158 3.962354 3.470604 2.133823 1.088688 10 H 2.133823 3.470604 3.962354 3.393158 2.183697 11 C 2.441669 1.343594 2.485926 3.780443 4.218201 12 H 3.451626 2.140326 2.769620 4.218665 4.917836 13 H 2.702366 2.136972 3.486035 4.663432 4.877850 14 C 3.780443 2.485926 1.343594 2.441669 3.674892 15 H 4.663432 3.486035 2.136972 2.702366 4.044384 16 H 4.218665 2.769620 2.140326 3.451626 4.599595 6 7 8 9 10 6 C 0.000000 7 H 2.129734 0.000000 8 H 3.441600 5.012285 0.000000 9 H 2.183697 4.305029 2.493249 0.000000 10 H 1.088688 2.493249 4.305029 2.457361 0.000000 11 C 3.674892 2.637381 4.657950 5.304652 4.573022 12 H 4.599595 3.717314 4.922361 6.001217 5.559715 13 H 4.044384 2.437923 5.612926 5.936434 4.765440 14 C 4.218201 4.657950 2.637381 4.573022 5.304652 15 H 4.877850 5.612926 2.437923 4.765440 5.936434 16 H 4.917836 4.922361 3.717314 5.559715 6.001217 11 12 13 14 15 11 C 0.000000 12 H 1.079957 0.000000 13 H 1.079499 1.800069 0.000000 14 C 2.941007 2.697345 4.020452 0.000000 15 H 4.020452 3.719422 5.099864 1.079499 0.000000 16 H 2.697345 2.077343 3.719422 1.079957 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 -0.690587 -1.416213 -0.004593 2 6 0 0.620400 -0.743727 0.000366 3 6 0 0.620400 0.743727 -0.000366 4 6 0 -0.690587 1.416213 0.004593 5 6 0 -1.848859 0.729087 0.003088 6 6 0 -1.848859 -0.729087 -0.003088 7 1 0 -0.675036 -2.506126 -0.009080 8 1 0 -0.675036 2.506126 0.009080 9 1 0 -2.816151 1.228664 0.006322 10 1 0 -2.816151 -1.228664 -0.006321 11 6 0 1.750456 -1.470491 0.006056 12 1 0 2.740289 -1.038616 0.010759 13 1 0 1.762443 -2.549923 0.006597 14 6 0 1.750456 1.470491 -0.006056 15 1 0 1.762443 2.549923 -0.006597 16 1 0 2.740289 1.038616 -0.010759 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179540 2.3558076 1.3601173 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48948 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169428 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937888 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 4.169428 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 4.366009 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841795 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843597 0.000000 0.000000 0.000000 14 C 0.000000 4.366009 0.000000 0.000000 15 H 0.000000 0.000000 0.843597 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C -0.169428 2 C 0.062112 3 C 0.062112 4 C -0.169428 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 -0.366009 12 H 0.158205 13 H 0.156403 14 C -0.366009 15 H 0.156403 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018692 2 C 0.062112 3 C 0.062112 4 C -0.018692 5 C 0.007981 6 C 0.007981 11 C -0.051401 14 C -0.051401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866671004616D+02 E-N=-3.231312273651D+02 KE=-2.480823437274D+01 1|1| IMPERIAL COLLEGE-CHWS-138|FOpt|RPM6|ZDO|C8H8|SMW415|13-Mar-2018|0 ||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine||Tit le Card Required||0,1|C,-1.9039986991,0.6039043288,0.0074304996|C,-0.4 324259777,0.5302584169,0.0073488653|C,0.3117650049,1.818088517,-0.0064 94551|C,-0.4868608529,3.0562901519,-0.0083513656|C,-1.8335187798,3.040 880587,-0.0045837485|C,-2.5630869598,1.7783460795,0.0020945522|H,-2.43 58495095,-0.347557619,0.0125619232|H,0.0719197477,3.9921905622,-0.0134 61763|H,-2.4210767237,3.9574038659,-0.0064088204|H,-3.6505610841,1.829 7499027,0.002609921|C,0.1824278426,-0.6643267023,0.0202106153|H,1.2555 516824,-0.7856135868,0.0217768534|H,-0.3472461135,-1.6048917651,0.0302 753656|C,1.6537959148,1.8818764012,-0.0178257502|H,2.2042281065,2.8104 462039,-0.0278739353|H,2.294737601,1.0126805463,-0.0180516815||Version =EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=2.961e-009|RMSF=1.639e-0 06|Dipole=-0.0840856,0.0485894,-0.0000657|PG=C01 [X(C8H8)]||@ HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 14:15:35 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\xylylene_OPT_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9039986991,0.6039043288,0.0074304996 C,0,-0.4324259777,0.5302584169,0.0073488653 C,0,0.3117650049,1.818088517,-0.006494551 C,0,-0.4868608529,3.0562901519,-0.0083513656 C,0,-1.8335187798,3.040880587,-0.0045837485 C,0,-2.5630869598,1.7783460795,0.0020945522 H,0,-2.4358495095,-0.347557619,0.0125619232 H,0,0.0719197477,3.9921905622,-0.013461763 H,0,-2.4210767237,3.9574038659,-0.0064088204 H,0,-3.6505610841,1.8297499027,0.002609921 C,0,0.1824278426,-0.6643267023,0.0202106153 H,0,1.2555516824,-0.7856135868,0.0217768534 H,0,-0.3472461135,-1.6048917651,0.0302753656 C,0,1.6537959148,1.8818764012,-0.0178257502 H,0,2.2042281065,2.8104462039,-0.0278739353 H,0,2.294737601,1.0126805463,-0.0180516815 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) 1.3468 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(3,14) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3468 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(11,12) 1.08 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.1655 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.3391 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.4953 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.1558 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.0984 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 122.7458 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1558 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 122.7458 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 120.0984 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.1655 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.3391 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.4953 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6779 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 122.0067 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.3154 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6779 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 122.0067 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.3154 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 123.6824 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 123.382 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.9355 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 123.382 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 123.6824 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.9355 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.3275 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 179.6344 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.7017 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) -0.3364 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0239 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9726 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9932 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0034 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.4624 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -179.4984 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) -179.4984 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,14) 0.5408 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -179.9441 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) 0.0432 calculate D2E/DX2 analytically ! ! D15 D(3,2,11,12) 0.0156 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,13) -179.9971 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -0.3275 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) 179.7017 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,5) 179.6344 calculate D2E/DX2 analytically ! ! D20 D(14,3,4,8) -0.3364 calculate D2E/DX2 analytically ! ! D21 D(2,3,14,15) -179.9971 calculate D2E/DX2 analytically ! ! D22 D(2,3,14,16) 0.0156 calculate D2E/DX2 analytically ! ! D23 D(4,3,14,15) 0.0433 calculate D2E/DX2 analytically ! ! D24 D(4,3,14,16) -179.9441 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.0239 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) -179.9726 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,6) 179.9932 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) -0.0034 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.139 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) -179.8643 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) -179.8643 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) 0.1324 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 -1.903999 0.603904 0.007430 2 6 0 -0.432426 0.530258 0.007349 3 6 0 0.311765 1.818089 -0.006495 4 6 0 -0.486861 3.056290 -0.008351 5 6 0 -1.833519 3.040881 -0.004584 6 6 0 -2.563087 1.778346 0.002095 7 1 0 -2.435850 -0.347558 0.012562 8 1 0 0.071920 3.992191 -0.013462 9 1 0 -2.421077 3.957404 -0.006409 10 1 0 -3.650561 1.829750 0.002610 11 6 0 0.182428 -0.664327 0.020211 12 1 0 1.255552 -0.785614 0.021777 13 1 0 -0.347246 -1.604892 0.030275 14 6 0 1.653796 1.881876 -0.017826 15 1 0 2.204228 2.810446 -0.027874 16 1 0 2.294738 1.012681 -0.018052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473414 0.000000 3 C 2.526667 1.487454 0.000000 4 C 2.832442 2.526667 1.473414 0.000000 5 C 2.438025 2.875139 2.469305 1.346751 0.000000 6 C 1.346751 2.469305 2.875139 2.438025 1.458186 7 H 1.090033 2.187303 3.498539 3.922394 3.441600 8 H 3.922394 3.498539 2.187303 1.090033 2.129734 9 H 3.393158 3.962354 3.470604 2.133823 1.088688 10 H 2.133823 3.470604 3.962354 3.393158 2.183697 11 C 2.441669 1.343594 2.485926 3.780443 4.218201 12 H 3.451626 2.140326 2.769620 4.218665 4.917836 13 H 2.702366 2.136972 3.486035 4.663432 4.877850 14 C 3.780443 2.485926 1.343594 2.441669 3.674892 15 H 4.663432 3.486035 2.136972 2.702366 4.044384 16 H 4.218665 2.769620 2.140326 3.451626 4.599595 6 7 8 9 10 6 C 0.000000 7 H 2.129734 0.000000 8 H 3.441600 5.012285 0.000000 9 H 2.183697 4.305029 2.493249 0.000000 10 H 1.088688 2.493249 4.305029 2.457361 0.000000 11 C 3.674892 2.637381 4.657950 5.304652 4.573022 12 H 4.599595 3.717314 4.922361 6.001217 5.559715 13 H 4.044384 2.437923 5.612926 5.936434 4.765440 14 C 4.218201 4.657950 2.637381 4.573022 5.304652 15 H 4.877850 5.612926 2.437923 4.765440 5.936434 16 H 4.917836 4.922361 3.717314 5.559715 6.001217 11 12 13 14 15 11 C 0.000000 12 H 1.079957 0.000000 13 H 1.079499 1.800069 0.000000 14 C 2.941007 2.697345 4.020452 0.000000 15 H 4.020452 3.719422 5.099864 1.079499 0.000000 16 H 2.697345 2.077343 3.719422 1.079957 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 -0.690587 -1.416213 -0.004593 2 6 0 0.620400 -0.743727 0.000366 3 6 0 0.620400 0.743727 -0.000366 4 6 0 -0.690587 1.416213 0.004593 5 6 0 -1.848859 0.729087 0.003088 6 6 0 -1.848859 -0.729087 -0.003088 7 1 0 -0.675036 -2.506126 -0.009080 8 1 0 -0.675036 2.506126 0.009080 9 1 0 -2.816151 1.228664 0.006322 10 1 0 -2.816151 -1.228664 -0.006321 11 6 0 1.750456 -1.470491 0.006056 12 1 0 2.740289 -1.038616 0.010759 13 1 0 1.762443 -2.549923 0.006597 14 6 0 1.750456 1.470491 -0.006056 15 1 0 1.762443 2.549923 -0.006597 16 1 0 2.740289 1.038616 -0.010759 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179540 2.3558076 1.3601173 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 186.6671004616 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\xylylene_OPT_PM6.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=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872904835929E-01 A.U. after 2 cycles NFock= 1 Conv=0.39D-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 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48948 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169428 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937888 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 4.169428 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 4.366009 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841795 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843597 0.000000 0.000000 0.000000 14 C 0.000000 4.366009 0.000000 0.000000 15 H 0.000000 0.000000 0.843597 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C -0.169428 2 C 0.062112 3 C 0.062112 4 C -0.169428 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 -0.366009 12 H 0.158205 13 H 0.156403 14 C -0.366009 15 H 0.156403 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018692 2 C 0.062112 3 C 0.062112 4 C -0.018692 5 C 0.007981 6 C 0.007981 11 C -0.051401 14 C -0.051401 APT charges: 1 1 C -0.193722 2 C 0.072237 3 C 0.072236 4 C -0.193722 5 C -0.153135 6 C -0.153135 7 H 0.172882 8 H 0.172882 9 H 0.178364 10 H 0.178364 11 C -0.463326 12 H 0.165545 13 H 0.221132 14 C -0.463326 15 H 0.221132 16 H 0.165545 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020840 2 C 0.072237 3 C 0.072236 4 C -0.020840 5 C 0.025228 6 C 0.025228 11 C -0.076649 14 C -0.076649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866671004616D+02 E-N=-3.231312273661D+02 KE=-2.480823437092D+01 Exact polarizability: 107.318 0.000 101.900 0.000 -0.117 13.025 Approx polarizability: 84.767 0.000 65.481 0.000 -0.037 8.423 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 --- -0.7814 -0.1771 -0.0102 0.5044 2.1582 2.2630 Low frequencies --- 5.9641 194.4278 337.1198 Diagonal vibrational polarizability: 2.6981999 2.6605437 10.8003949 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 -- 5.9627 194.4278 337.1198 Red. masses -- 3.1294 3.1732 2.5156 Frc consts -- 0.0001 0.0707 0.1684 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 1 0.00 0.00 0.41 0.00 0.00 -0.28 -0.01 0.49 0.00 13 1 0.00 0.00 0.25 0.00 0.00 -0.22 0.36 0.24 0.00 14 6 0.00 0.00 -0.23 0.00 0.00 -0.13 0.09 -0.23 0.00 15 1 0.00 0.00 -0.25 0.00 0.00 -0.22 0.36 -0.24 0.00 16 1 0.00 0.00 -0.41 0.00 0.00 -0.28 -0.01 -0.49 0.00 4 5 6 A A A Frequencies -- 386.2978 410.9226 419.8522 Red. masses -- 2.0942 2.2756 2.9208 Frc consts -- 0.1841 0.2264 0.3033 IR Inten -- 0.0000 9.3161 2.1080 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 0.01 0.00 -0.45 0.22 0.02 0.02 8 1 0.00 0.00 -0.10 -0.01 0.00 -0.45 -0.22 0.02 0.02 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 1 0.00 0.00 -0.30 0.00 -0.01 0.13 -0.06 -0.32 0.00 13 1 0.00 0.00 0.13 -0.01 0.00 -0.47 -0.47 -0.05 0.01 14 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 15 1 0.00 0.00 -0.13 0.01 0.00 -0.47 0.47 -0.05 0.01 16 1 0.00 0.00 0.30 0.00 -0.01 0.13 0.06 -0.32 0.00 7 8 9 A A A Frequencies -- 473.5433 553.9520 576.4570 Red. masses -- 4.7274 6.8523 1.0732 Frc consts -- 0.6246 1.2389 0.2101 IR Inten -- 0.4077 0.8627 12.3109 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 -0.01 0.17 0.02 0.00 0.00 0.00 -0.05 3 6 -0.19 -0.01 -0.01 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 0.01 -0.04 0.33 -0.01 0.00 0.00 0.25 8 1 -0.08 0.11 0.01 -0.04 -0.33 0.01 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 1 0.20 -0.40 0.00 0.17 -0.03 -0.01 0.00 0.00 0.48 13 1 -0.13 -0.18 0.01 0.16 -0.02 0.01 0.00 0.00 -0.43 14 6 -0.11 -0.17 0.00 0.16 0.02 0.00 0.00 0.00 0.01 15 1 0.13 -0.18 0.01 0.16 0.02 -0.01 0.00 0.00 -0.43 16 1 -0.20 -0.40 0.00 0.17 0.03 0.01 0.00 0.00 0.48 10 11 12 A A A Frequencies -- 594.9898 707.7350 805.4821 Red. masses -- 1.1189 2.6660 1.2634 Frc consts -- 0.2334 0.7868 0.4829 IR Inten -- 0.0004 0.0005 73.0102 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 1 0.00 0.00 0.48 0.00 0.00 0.08 0.00 0.00 0.16 13 1 0.00 0.00 -0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 14 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 15 1 0.00 0.00 0.45 0.00 0.00 0.43 0.00 0.00 -0.06 16 1 0.00 0.00 -0.48 0.00 0.00 -0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.6087 836.6677 895.7802 Red. masses -- 5.9903 3.4510 1.5249 Frc consts -- 2.3594 1.4233 0.7209 IR Inten -- 1.9492 0.7517 0.0003 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 -0.01 0.26 0.15 0.00 0.00 0.00 -0.56 8 1 -0.09 0.21 -0.01 0.26 -0.15 0.00 0.00 0.00 0.56 9 1 0.34 -0.05 -0.02 0.14 0.11 0.00 0.00 0.00 0.39 10 1 -0.34 -0.05 -0.02 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 1 0.22 -0.23 0.01 -0.03 -0.11 0.00 0.00 0.00 0.10 13 1 0.02 -0.06 0.00 -0.49 0.13 0.00 0.00 0.00 0.06 14 6 -0.15 -0.06 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 15 1 -0.02 -0.06 0.00 -0.49 -0.13 0.00 0.00 0.00 -0.06 16 1 -0.22 -0.23 0.01 -0.03 0.11 0.00 0.00 0.00 -0.10 16 17 18 A A A Frequencies -- 951.4937 954.1767 958.9143 Red. masses -- 1.5681 1.5647 1.4496 Frc consts -- 0.8364 0.8394 0.7853 IR Inten -- 5.9336 2.6768 0.0358 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 0.16 0.00 0.00 0.00 -0.42 10 1 0.08 -0.05 0.00 -0.08 0.16 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 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 13 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 14 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 15 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 16 1 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 983.7658 1029.2105 1036.7993 Red. masses -- 1.6671 1.3926 1.3614 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0023 187.9420 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 1 0.00 0.00 -0.07 0.00 0.00 -0.49 0.00 0.00 0.49 13 1 0.00 0.00 -0.05 0.00 0.00 -0.49 0.00 0.00 0.49 14 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 15 1 0.00 0.00 0.05 0.00 0.00 0.49 0.00 0.00 0.49 16 1 0.00 0.00 0.07 0.00 0.00 0.49 0.00 0.00 0.49 22 23 24 A A A Frequencies -- 1099.1375 1163.6185 1194.5558 Red. masses -- 1.8781 1.4190 1.0639 Frc consts -- 1.3368 1.1320 0.8944 IR Inten -- 3.3480 16.1375 3.3855 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 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 13 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 14 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 15 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 16 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 25 26 27 A A A Frequencies -- 1268.0705 1314.9775 1330.1163 Red. masses -- 1.3564 1.2501 1.1721 Frc consts -- 1.2850 1.2736 1.2217 IR Inten -- 0.0114 7.4003 33.1729 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 1 -0.04 0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 13 1 0.14 -0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 14 6 0.01 -0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 15 1 -0.14 -0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 16 1 0.04 0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 28 29 30 A A A Frequencies -- 1354.6457 1378.1320 1414.9273 Red. masses -- 1.5154 1.7720 6.0126 Frc consts -- 1.6385 1.9829 7.0922 IR Inten -- 2.0687 4.0720 23.3433 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 1 -0.15 0.41 0.00 0.04 -0.19 0.00 -0.06 0.12 0.00 13 1 -0.34 -0.04 0.00 0.34 0.04 0.00 0.23 0.02 0.00 14 6 -0.04 -0.05 0.00 -0.06 -0.02 0.00 -0.05 0.02 0.00 15 1 0.34 -0.04 0.00 0.34 -0.04 0.00 0.23 -0.02 0.00 16 1 0.15 0.41 0.00 0.04 0.19 0.00 -0.06 -0.12 0.00 31 32 33 A A A Frequencies -- 1715.7533 1748.5722 1748.6490 Red. masses -- 10.1087 9.7327 9.4672 Frc consts -- 17.5330 17.5327 17.0559 IR Inten -- 0.3036 1.3470 0.8832 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 -0.31 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 1 0.03 0.01 0.00 -0.18 -0.09 0.00 -0.16 -0.09 0.00 13 1 0.01 -0.06 0.00 -0.02 0.19 0.00 0.03 0.17 0.00 14 6 0.07 0.06 0.00 -0.31 -0.21 0.00 0.28 0.17 0.00 15 1 0.01 0.06 0.00 -0.02 -0.19 0.00 -0.03 0.17 0.00 16 1 0.03 -0.01 0.00 -0.18 0.09 0.00 0.16 -0.09 0.00 34 35 36 A A A Frequencies -- 1766.0064 2726.9588 2727.0282 Red. masses -- 9.7945 1.0956 1.0941 Frc consts -- 17.9977 4.8004 4.7941 IR Inten -- 0.0368 42.8981 37.5897 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 0.04 -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 1 0.10 0.04 0.00 0.49 0.18 0.00 -0.49 -0.18 0.00 13 1 -0.02 -0.12 0.00 -0.04 0.46 0.00 0.04 -0.47 0.00 14 6 -0.19 -0.12 0.00 -0.04 0.05 0.00 -0.04 0.05 0.00 15 1 0.02 -0.12 0.00 -0.04 -0.46 0.00 -0.04 -0.47 0.00 16 1 -0.10 0.04 0.00 0.49 -0.18 0.00 0.49 -0.18 0.00 37 38 39 A A A Frequencies -- 2744.9781 2748.5932 2755.6087 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.5071 39.1501 98.3277 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 1 0.06 0.02 0.00 0.06 0.02 0.00 -0.05 -0.02 0.00 13 1 -0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 16 1 -0.06 0.02 0.00 0.06 -0.02 0.00 0.05 -0.02 0.00 40 41 42 A A A Frequencies -- 2764.4269 2781.9076 2788.6739 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8076 4.8319 IR Inten -- 190.4019 238.8572 115.3075 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 1 0.07 0.03 0.00 0.43 0.19 0.00 -0.42 -0.18 0.00 13 1 0.00 -0.06 0.00 0.01 -0.52 0.00 -0.01 0.53 0.00 14 6 -0.01 0.00 0.00 0.04 0.03 0.00 0.04 0.03 0.00 15 1 0.00 0.06 0.00 -0.01 -0.52 0.00 -0.01 -0.53 0.00 16 1 0.07 -0.03 0.00 -0.43 0.19 0.00 -0.42 0.18 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.83499 766.081751326.90112 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00003 Z 0.00000 -0.00003 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 0.06528 Rotational constants (GHZ): 3.21795 2.35581 1.36012 Zero-point vibrational energy 325782.0 (Joules/Mol) 77.86377 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.58 279.74 485.04 555.80 591.23 (Kelvin) 604.07 681.32 797.01 829.39 856.06 1018.27 1158.91 1176.36 1203.78 1288.83 1368.99 1372.85 1379.66 1415.42 1480.80 1491.72 1581.41 1674.19 1718.70 1824.47 1891.96 1913.74 1949.03 1982.82 2035.76 2468.58 2515.80 2515.91 2540.89 3923.48 3923.58 3949.41 3954.61 3964.70 3977.39 4002.54 4012.27 Zero-point correction= 0.124084 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090782 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= 0.178073 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.505 87.090 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 19.418 Vibration 1 0.593 1.987 9.038 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 1.447 0.923 Vibration 6 0.783 1.427 0.892 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 0.175062D-41 -41.756808 -96.148604 Total V=0 0.207807D+16 15.317660 35.270216 Vib (Bot) 0.155229D-54 -54.809026 -126.202446 Vib (Bot) 1 0.347523D+02 1.540984 3.548246 Vib (Bot) 2 0.102771D+01 0.011869 0.027329 Vib (Bot) 3 0.551798D+00 -0.258220 -0.594573 Vib (Bot) 4 0.465976D+00 -0.331637 -0.763622 Vib (Bot) 5 0.430251D+00 -0.366278 -0.843386 Vib (Bot) 6 0.418264D+00 -0.378549 -0.871641 Vib (Bot) 7 0.355131D+00 -0.449611 -1.035268 Vib (Bot) 8 0.282221D+00 -0.549411 -1.265067 Vib (Bot) 9 0.265280D+00 -0.576295 -1.326969 Vib (Bot) 10 0.252254D+00 -0.598162 -1.377318 Vib (V=0) 0.184265D+03 2.265442 5.216373 Vib (V=0) 1 0.352559D+02 1.547232 3.562633 Vib (V=0) 2 0.164288D+01 0.215606 0.496452 Vib (V=0) 3 0.124463D+01 0.095042 0.218842 Vib (V=0) 4 0.118347D+01 0.073158 0.168452 Vib (V=0) 5 0.115963D+01 0.064321 0.148104 Vib (V=0) 6 0.115188D+01 0.061407 0.141394 Vib (V=0) 7 0.111328D+01 0.046606 0.107315 Vib (V=0) 8 0.107415D+01 0.031065 0.071530 Vib (V=0) 9 0.106602D+01 0.027763 0.063928 Vib (V=0) 10 0.106003D+01 0.025318 0.058296 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270284D+06 5.431821 12.507230 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004102 0.000000804 0.000000196 2 6 0.000002014 -0.000004837 -0.000000040 3 6 0.000005198 0.000000673 0.000000059 4 6 -0.000002744 0.000003153 -0.000000205 5 6 0.000001166 -0.000000100 -0.000000034 6 6 0.000000671 -0.000000963 0.000000037 7 1 0.000000403 0.000000442 0.000000001 8 1 -0.000000183 -0.000000569 -0.000000001 9 1 0.000000112 -0.000000453 -0.000000004 10 1 0.000000448 0.000000128 0.000000002 11 6 0.000001369 0.000003868 -0.000000269 12 1 -0.000000675 0.000000370 0.000000012 13 1 -0.000000148 0.000000154 0.000000017 14 6 -0.000002670 -0.000003119 0.000000261 15 1 -0.000000204 0.000000048 -0.000000023 16 1 -0.000000656 0.000000400 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005198 RMS 0.000001639 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003657 RMS 0.000001119 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 --- 0.18514 0.26235 0.26377 0.26901 0.26946 Eigenvalues --- 0.27528 0.27962 0.28032 0.28087 0.37883 Eigenvalues --- 0.38725 0.39902 0.42610 0.66342 0.71790 Eigenvalues --- 0.75015 0.76601 Angle between quadratic step and forces= 87.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00458763 RMS(Int)= 0.00000481 Iteration 2 RMS(Cart)= 0.00000832 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 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 2.81088 0.00000 0.00000 0.00001 0.00001 2.81089 R5 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R6 2.78435 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 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 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 2.12049 0.00000 0.00000 0.00000 0.00000 2.12050 A4 2.04475 0.00000 0.00000 0.00001 0.00001 2.04476 A5 2.09611 0.00000 0.00000 0.00000 0.00000 2.09612 A6 2.14232 0.00000 0.00000 -0.00001 -0.00001 2.14231 A7 2.04475 0.00000 0.00000 0.00001 0.00001 2.04476 A8 2.14232 0.00000 0.00000 -0.00001 -0.00001 2.14231 A9 2.09611 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 2.12049 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 2.04754 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 2.04754 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 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A23 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 -0.00572 0.00000 0.00000 0.00446 0.00446 -0.00126 D2 3.13521 0.00000 0.00000 0.00498 0.00498 3.14019 D3 3.13639 0.00000 0.00000 0.00406 0.00406 3.14045 D4 -0.00587 0.00000 0.00000 0.00458 0.00458 -0.00129 D5 0.00042 0.00000 0.00000 -0.00033 -0.00033 0.00009 D6 -3.14112 0.00000 0.00000 -0.00037 -0.00037 -3.14149 D7 3.14147 0.00000 0.00000 0.00009 0.00009 3.14157 D8 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D9 0.00807 0.00000 0.00000 -0.00629 -0.00629 0.00178 D10 -3.13284 0.00000 0.00000 -0.00683 -0.00683 -3.13966 D11 -3.13284 0.00000 0.00000 -0.00683 -0.00683 -3.13967 D12 0.00944 0.00000 0.00000 -0.00736 -0.00736 0.00208 D13 -3.14062 0.00000 0.00000 -0.00076 -0.00076 -3.14138 D14 0.00075 0.00000 0.00000 -0.00059 -0.00059 0.00017 D15 0.00027 0.00000 0.00000 -0.00021 -0.00021 0.00006 D16 -3.14154 0.00000 0.00000 -0.00004 -0.00004 -3.14158 D17 -0.00572 0.00000 0.00000 0.00446 0.00446 -0.00126 D18 3.13639 0.00000 0.00000 0.00406 0.00406 3.14045 D19 3.13521 0.00000 0.00000 0.00498 0.00498 3.14019 D20 -0.00587 0.00000 0.00000 0.00458 0.00458 -0.00129 D21 -3.14154 0.00000 0.00000 -0.00004 -0.00004 -3.14158 D22 0.00027 0.00000 0.00000 -0.00021 -0.00021 0.00006 D23 0.00075 0.00000 0.00000 -0.00059 -0.00059 0.00017 D24 -3.14062 0.00000 0.00000 -0.00076 -0.00076 -3.14138 D25 0.00042 0.00000 0.00000 -0.00033 -0.00033 0.00009 D26 -3.14112 0.00000 0.00000 -0.00037 -0.00037 -3.14149 D27 3.14147 0.00000 0.00000 0.00009 0.00009 3.14157 D28 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D29 0.00243 0.00000 0.00000 -0.00189 -0.00189 0.00053 D30 -3.13922 0.00000 0.00000 -0.00185 -0.00185 -3.14107 D31 -3.13922 0.00000 0.00000 -0.00185 -0.00185 -3.14107 D32 0.00231 0.00000 0.00000 -0.00180 -0.00180 0.00051 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.016011 0.001800 NO RMS Displacement 0.004588 0.001200 NO Predicted change in Energy=-3.300414D-09 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) 1.3468 -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(3,14) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3468 -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(11,12) 1.08 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0795 -DE/DX = 0.0 ! ! R16 R(14,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1655 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.3391 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4953 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1558 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.0984 -DE/DX = 0.0 ! ! A6 A(3,2,11) 122.7458 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1558 -DE/DX = 0.0 ! ! A8 A(2,3,14) 122.7458 -DE/DX = 0.0 ! ! A9 A(4,3,14) 120.0984 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1655 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.3391 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4953 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6779 -DE/DX = 0.0 ! ! A14 A(4,5,9) 122.0067 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.3154 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6779 -DE/DX = 0.0 ! ! A17 A(1,6,10) 122.0067 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.3154 -DE/DX = 0.0 ! ! A19 A(2,11,12) 123.6824 -DE/DX = 0.0 ! ! A20 A(2,11,13) 123.382 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9355 -DE/DX = 0.0 ! ! A22 A(3,14,15) 123.382 -DE/DX = 0.0 ! ! A23 A(3,14,16) 123.6824 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9355 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.3275 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 179.6344 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.7017 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) -0.3364 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0239 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9726 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9932 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0034 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.4624 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -179.4984 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) -179.4984 -DE/DX = 0.0 ! ! D12 D(11,2,3,14) 0.5408 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -179.9441 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) 0.0432 -DE/DX = 0.0 ! ! D15 D(3,2,11,12) 0.0156 -DE/DX = 0.0 ! ! D16 D(3,2,11,13) -179.9971 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.3275 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 179.7017 -DE/DX = 0.0 ! ! D19 D(14,3,4,5) 179.6344 -DE/DX = 0.0 ! ! D20 D(14,3,4,8) -0.3364 -DE/DX = 0.0 ! ! D21 D(2,3,14,15) -179.9971 -DE/DX = 0.0 ! ! D22 D(2,3,14,16) 0.0156 -DE/DX = 0.0 ! ! D23 D(4,3,14,15) 0.0433 -DE/DX = 0.0 ! ! D24 D(4,3,14,16) -179.9441 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0239 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -179.9726 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) 179.9932 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) -0.0034 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.139 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) -179.8643 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) -179.8643 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) 0.1324 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-138|Freq|RPM6|ZDO|C8H8|SMW415|13-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.9039986991,0.6039043288,0.0074304996|C,-0.432 4259777,0.5302584169,0.0073488653|C,0.3117650049,1.818088517,-0.006494 551|C,-0.4868608529,3.0562901519,-0.0083513656|C,-1.8335187798,3.04088 0587,-0.0045837485|C,-2.5630869598,1.7783460795,0.0020945522|H,-2.4358 495095,-0.347557619,0.0125619232|H,0.0719197477,3.9921905622,-0.013461 763|H,-2.4210767237,3.9574038659,-0.0064088204|H,-3.6505610841,1.82974 99027,0.002609921|C,0.1824278426,-0.6643267023,0.0202106153|H,1.255551 6824,-0.7856135868,0.0217768534|H,-0.3472461135,-1.6048917651,0.030275 3656|C,1.6537959148,1.8818764012,-0.0178257502|H,2.2042281065,2.810446 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SEVERN'S DESK Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 14:15:39 2018.