Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7832. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Transition structures\Exercise_3_xylylene_PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-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 1.84886 -0.72919 0.11997 C 0.69079 -1.41596 0.17994 C -0.62063 -0.74385 -0.01 C -0.62059 0.7439 0.01 C 0.69087 1.41591 -0.17995 C 1.8489 0.72909 -0.11996 H -1.76228 -2.55001 -0.24989 H 2.81605 -1.22875 0.23993 H 0.6744 -2.50569 0.34988 C -1.75055 -1.4707 -0.22993 C -1.7504 1.47079 0.22993 H 0.67453 2.50565 -0.3499 H 2.81612 1.2286 -0.23992 H -1.76204 2.5501 0.24991 H -2.7402 -1.0382 -0.40984 H -2.74008 1.03836 0.40985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3477 estimate D2E/DX2 ! ! R2 R(1,6) 1.4779 estimate D2E/DX2 ! ! R3 R(1,8) 1.0952 estimate D2E/DX2 ! ! R4 R(2,3) 1.4858 estimate D2E/DX2 ! ! R5 R(2,9) 1.103 estimate D2E/DX2 ! ! R6 R(3,4) 1.4879 estimate D2E/DX2 ! ! R7 R(3,10) 1.3614 estimate D2E/DX2 ! ! R8 R(4,5) 1.4858 estimate D2E/DX2 ! ! R9 R(4,11) 1.3613 estimate D2E/DX2 ! ! R10 R(5,6) 1.3477 estimate D2E/DX2 ! ! R11 R(5,12) 1.103 estimate D2E/DX2 ! ! R12 R(6,13) 1.0952 estimate D2E/DX2 ! ! R13 R(7,10) 1.0796 estimate D2E/DX2 ! ! R14 R(10,15) 1.0949 estimate D2E/DX2 ! ! R15 R(11,14) 1.0796 estimate D2E/DX2 ! ! R16 R(11,16) 1.0949 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6676 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.4362 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.8951 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.482 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.5378 estimate D2E/DX2 ! ! A6 A(3,2,9) 116.9667 estimate D2E/DX2 ! ! A7 A(2,3,4) 116.78 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.7775 estimate D2E/DX2 ! ! A9 A(4,3,10) 122.4145 estimate D2E/DX2 ! ! A10 A(3,4,5) 116.7794 estimate D2E/DX2 ! ! A11 A(3,4,11) 122.4158 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.7768 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.4827 estimate D2E/DX2 ! ! A14 A(4,5,12) 116.9663 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.5375 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.6678 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.8947 estimate D2E/DX2 ! ! A18 A(5,6,13) 121.4363 estimate D2E/DX2 ! ! A19 A(3,10,7) 123.0778 estimate D2E/DX2 ! ! A20 A(3,10,15) 124.4606 estimate D2E/DX2 ! ! A21 A(7,10,15) 112.461 estimate D2E/DX2 ! ! A22 A(4,11,14) 123.0775 estimate D2E/DX2 ! ! A23 A(4,11,16) 124.4599 estimate D2E/DX2 ! ! A24 A(14,11,16) 112.4619 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.8617 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.4833 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -178.7452 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.1236 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 5.1729 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -175.2064 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -175.2066 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 4.4141 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -12.1612 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 165.9633 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 169.1569 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -12.7187 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 17.2533 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -160.8368 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -160.8379 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 21.072 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 1.7799 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -177.914 estimate D2E/DX2 ! ! D19 D(4,3,10,7) 179.7964 estimate D2E/DX2 ! ! D20 D(4,3,10,15) 0.1026 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -12.1614 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 169.1563 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 165.962 estimate D2E/DX2 ! ! D24 D(11,4,5,12) -12.7202 estimate D2E/DX2 ! ! D25 D(3,4,11,14) 179.7947 estimate D2E/DX2 ! ! D26 D(3,4,11,16) 0.1025 estimate D2E/DX2 ! ! D27 D(5,4,11,14) 1.7793 estimate D2E/DX2 ! ! D28 D(5,4,11,16) -177.9129 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.8619 estimate D2E/DX2 ! ! D30 D(4,5,6,13) -178.7451 estimate D2E/DX2 ! ! D31 D(12,5,6,1) 179.4839 estimate D2E/DX2 ! ! D32 D(12,5,6,13) -0.1232 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 1.848861 -0.729194 0.119966 2 6 0 0.690792 -1.415957 0.179943 3 6 0 -0.620628 -0.743853 -0.010003 4 6 0 -0.620589 0.743895 0.009997 5 6 0 0.690869 1.415912 -0.179945 6 6 0 1.848896 0.729094 -0.119962 7 1 0 -1.762280 -2.550010 -0.249889 8 1 0 2.816052 -1.228750 0.239930 9 1 0 0.674395 -2.505686 0.349883 10 6 0 -1.750550 -1.470695 -0.229934 11 6 0 -1.750400 1.470789 0.229933 12 1 0 0.674533 2.505646 -0.349896 13 1 0 2.816115 1.228598 -0.239923 14 1 0 -1.762039 2.550097 0.249909 15 1 0 -2.740203 -1.038202 -0.409840 16 1 0 -2.740075 1.038360 0.409854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347726 0.000000 3 C 2.472950 1.485808 0.000000 4 C 2.877545 2.532501 1.487882 0.000000 5 C 2.456089 2.854646 2.532487 1.485802 0.000000 6 C 1.477894 2.456093 2.877536 2.472947 1.347718 7 H 4.061096 2.736493 2.150144 3.495827 4.663836 8 H 1.095174 2.134332 3.479707 3.969219 3.418616 9 H 2.141998 1.103022 2.216000 3.514581 3.957262 10 C 3.691614 2.476115 1.361394 2.497757 3.780942 11 C 4.219798 3.780902 2.497718 1.361330 2.476046 12 H 3.473328 3.957267 3.514572 2.215994 1.103028 13 H 2.213154 3.418619 3.969210 3.479703 2.134328 14 H 4.879471 4.663782 3.495780 2.150077 2.736404 15 H 4.629869 3.501752 2.176950 2.800874 4.224664 16 H 4.926116 4.224616 2.800825 2.176882 3.501683 6 7 8 9 10 6 C 0.000000 7 H 4.879549 0.000000 8 H 2.213157 4.790279 0.000000 9 H 3.473328 2.509796 2.495867 0.000000 10 C 4.219855 1.079563 4.597082 2.699584 0.000000 11 C 3.691540 4.049345 5.304724 4.659010 2.977214 12 H 2.141993 5.613173 4.345079 5.059954 4.659046 13 H 1.095175 5.936302 2.503761 4.345079 5.304782 14 H 4.060998 5.124538 5.936219 5.613123 4.049339 15 H 4.926174 1.807618 5.597364 3.793437 1.094911 16 H 4.629795 3.777267 6.003267 4.921632 2.771975 11 12 13 14 15 11 C 0.000000 12 H 2.699524 0.000000 13 H 4.597008 2.495860 0.000000 14 H 1.079556 2.509706 4.790176 0.000000 15 H 2.772013 4.921674 6.003326 3.777296 0.000000 16 H 1.094908 3.793375 5.597289 1.807619 2.232489 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 1.848861 -0.729424 0.118555 2 6 0 0.690792 -1.416302 0.177207 3 6 0 -0.620628 -0.743832 -0.011439 4 6 0 -0.620589 0.743874 0.011434 5 6 0 0.690868 1.416257 -0.177211 6 6 0 1.848896 0.729325 -0.118556 7 1 0 -1.762280 -2.549523 -0.254811 8 1 0 2.816052 -1.229211 0.237553 9 1 0 0.674396 -2.506357 0.345043 10 6 0 -1.750550 -1.470249 -0.232771 11 6 0 -1.750400 1.470342 0.232775 12 1 0 0.674532 2.506317 -0.345057 13 1 0 2.816114 1.229060 -0.237554 14 1 0 -1.762039 2.549609 0.254835 15 1 0 -2.740203 -1.037409 -0.411841 16 1 0 -2.740075 1.037566 0.411862 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1532976 2.3208598 1.3600693 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 185.8182337435 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) = 0.895952196980E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.0036 ********************************************************************** 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 -- -1.07559 -0.99696 -0.97582 -0.89562 -0.82426 Alpha occ. eigenvalues -- -0.75825 -0.71498 -0.62120 -0.59597 -0.58839 Alpha occ. eigenvalues -- -0.52442 -0.51748 -0.50484 -0.48230 -0.48196 Alpha occ. eigenvalues -- -0.44411 -0.42320 -0.39115 -0.38935 -0.31570 Alpha virt. eigenvalues -- -0.02304 0.04129 0.04150 0.09450 0.14384 Alpha virt. eigenvalues -- 0.14661 0.15634 0.16798 0.19224 0.19871 Alpha virt. eigenvalues -- 0.19992 0.21323 0.21508 0.21949 0.21973 Alpha virt. eigenvalues -- 0.22482 0.22570 0.22950 0.23058 0.23938 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137993 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.171171 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.938601 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.938598 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.171173 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137994 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845703 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853439 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846941 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366005 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366013 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846941 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853439 0.000000 0.000000 0.000000 14 H 0.000000 0.845699 0.000000 0.000000 15 H 0.000000 0.000000 0.840147 0.000000 16 H 0.000000 0.000000 0.000000 0.840143 Mulliken charges: 1 1 C -0.137993 2 C -0.171171 3 C 0.061399 4 C 0.061402 5 C -0.171173 6 C -0.137994 7 H 0.154297 8 H 0.146561 9 H 0.153059 10 C -0.366005 11 C -0.366013 12 H 0.153059 13 H 0.146561 14 H 0.154301 15 H 0.159853 16 H 0.159857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008569 2 C -0.018112 3 C 0.061399 4 C 0.061402 5 C -0.018113 6 C 0.008567 10 C -0.051855 11 C -0.051856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2700 Y= 0.0000 Z= 0.0000 Tot= 0.2700 N-N= 1.858182337435D+02 E-N=-3.217040491496D+02 KE=-2.471014271403D+01 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 -0.000418339 0.008961562 -0.001976965 2 6 -0.006233759 0.001134018 -0.001235587 3 6 -0.013006613 -0.012752130 -0.003492636 4 6 -0.012949414 0.012709219 0.003482267 5 6 -0.006230610 -0.001123735 0.001232050 6 6 -0.000410264 -0.008966617 0.001977490 7 1 0.000684582 0.001084001 0.000154797 8 1 -0.002856093 0.003641665 -0.000513945 9 1 -0.001128483 0.007600037 -0.001104427 10 6 0.013852223 0.013070657 0.003283867 11 6 0.013793124 -0.013039948 -0.003271196 12 1 -0.001128387 -0.007601515 0.001104881 13 1 -0.002856175 -0.003641319 0.000513940 14 1 0.000680450 -0.001076823 -0.000154838 15 1 0.009106976 -0.001485020 0.001628971 16 1 0.009100783 0.001485949 -0.001628670 ------------------------------------------------------------------- Cartesian Forces: Max 0.013852223 RMS 0.006494648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027206666 RMS 0.005855311 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 -- first step. ITU= 0 Eigenvalues --- 0.00997 0.01309 0.01456 0.01695 0.01725 Eigenvalues --- 0.01912 0.01944 0.02101 0.02366 0.02599 Eigenvalues --- 0.02600 0.02600 0.02600 0.15996 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21993 0.22175 0.24111 0.24979 Eigenvalues --- 0.24989 0.32447 0.32737 0.33349 0.33350 Eigenvalues --- 0.33741 0.34221 0.34222 0.34251 0.34252 Eigenvalues --- 0.34486 0.36047 0.36048 0.52667 0.52680 Eigenvalues --- 0.52872 0.54593 RFO step: Lambda=-5.77898915D-03 EMin= 9.97449748D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02840783 RMS(Int)= 0.00013110 Iteration 2 RMS(Cart)= 0.00021810 RMS(Int)= 0.00001719 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54683 -0.00416 0.00000 -0.00758 -0.00758 2.53925 R2 2.79281 -0.01549 0.00000 -0.04425 -0.04424 2.74857 R3 2.06958 -0.00424 0.00000 -0.01218 -0.01218 2.05740 R4 2.80777 -0.01240 0.00000 -0.03572 -0.03573 2.77204 R5 2.08441 -0.00766 0.00000 -0.02258 -0.02258 2.06183 R6 2.81169 -0.00603 0.00000 -0.01711 -0.01711 2.79458 R7 2.57266 -0.02721 0.00000 -0.05110 -0.05110 2.52156 R8 2.80776 -0.01239 0.00000 -0.03569 -0.03569 2.77207 R9 2.57254 -0.02713 0.00000 -0.05093 -0.05093 2.52161 R10 2.54682 -0.00416 0.00000 -0.00757 -0.00756 2.53926 R11 2.08442 -0.00766 0.00000 -0.02259 -0.02259 2.06183 R12 2.06958 -0.00424 0.00000 -0.01218 -0.01218 2.05740 R13 2.04008 -0.00109 0.00000 -0.00299 -0.00299 2.03709 R14 2.06908 -0.00909 0.00000 -0.02609 -0.02609 2.04299 R15 2.04006 -0.00109 0.00000 -0.00297 -0.00297 2.03710 R16 2.06908 -0.00908 0.00000 -0.02607 -0.02607 2.04300 A1 2.10605 -0.00004 0.00000 -0.00092 -0.00091 2.10513 A2 2.11946 0.00200 0.00000 0.01244 0.01243 2.13189 A3 2.05766 -0.00196 0.00000 -0.01148 -0.01150 2.04616 A4 2.12026 0.00054 0.00000 0.00278 0.00277 2.12303 A5 2.12123 0.00102 0.00000 0.00648 0.00647 2.12770 A6 2.04145 -0.00156 0.00000 -0.00911 -0.00911 2.03234 A7 2.03820 -0.00047 0.00000 -0.00049 -0.00052 2.03768 A8 2.10797 -0.00090 0.00000 -0.00412 -0.00412 2.10385 A9 2.13654 0.00138 0.00000 0.00478 0.00478 2.14132 A10 2.03818 -0.00048 0.00000 -0.00051 -0.00053 2.03766 A11 2.13656 0.00138 0.00000 0.00477 0.00478 2.14134 A12 2.10795 -0.00089 0.00000 -0.00410 -0.00410 2.10386 A13 2.12027 0.00054 0.00000 0.00277 0.00276 2.12304 A14 2.04145 -0.00156 0.00000 -0.00910 -0.00911 2.03234 A15 2.12123 0.00102 0.00000 0.00648 0.00647 2.12770 A16 2.10605 -0.00004 0.00000 -0.00092 -0.00092 2.10513 A17 2.05765 -0.00196 0.00000 -0.01148 -0.01149 2.04616 A18 2.11946 0.00200 0.00000 0.01244 0.01243 2.13189 A19 2.14811 0.00065 0.00000 0.00390 0.00390 2.15201 A20 2.17225 -0.00269 0.00000 -0.01624 -0.01624 2.15601 A21 1.96281 0.00205 0.00000 0.01234 0.01234 1.97515 A22 2.14811 0.00065 0.00000 0.00391 0.00391 2.15202 A23 2.17224 -0.00269 0.00000 -0.01622 -0.01622 2.15601 A24 1.96283 0.00204 0.00000 0.01231 0.01231 1.97514 D1 0.01504 0.00009 0.00000 0.00092 0.00091 0.01595 D2 3.13257 0.00021 0.00000 0.00847 0.00850 3.14108 D3 -3.11969 -0.00005 0.00000 -0.00613 -0.00619 -3.12589 D4 -0.00216 0.00007 0.00000 0.00142 0.00140 -0.00075 D5 0.09028 -0.00005 0.00000 -0.00488 -0.00486 0.08543 D6 -3.05793 0.00010 0.00000 0.00202 0.00200 -3.05593 D7 -3.05793 0.00010 0.00000 0.00202 0.00200 -3.05594 D8 0.07704 0.00026 0.00000 0.00891 0.00885 0.08589 D9 -0.21225 0.00010 0.00000 0.00705 0.00705 -0.20521 D10 2.89661 0.00021 0.00000 0.01266 0.01264 2.90925 D11 2.95234 -0.00005 0.00000 -0.00037 -0.00035 2.95199 D12 -0.22198 0.00007 0.00000 0.00524 0.00524 -0.21674 D13 0.30113 -0.00024 0.00000 -0.01094 -0.01091 0.29022 D14 -2.80713 -0.00031 0.00000 -0.01648 -0.01647 -2.82360 D15 -2.80715 -0.00031 0.00000 -0.01646 -0.01646 -2.82361 D16 0.36778 -0.00037 0.00000 -0.02201 -0.02202 0.34576 D17 0.03106 -0.00003 0.00000 -0.00275 -0.00275 0.02831 D18 -3.10518 0.00001 0.00000 -0.00130 -0.00130 -3.10648 D19 3.13804 0.00004 0.00000 0.00307 0.00307 3.14111 D20 0.00179 0.00009 0.00000 0.00452 0.00453 0.00632 D21 -0.21226 0.00010 0.00000 0.00705 0.00704 -0.20521 D22 2.95234 -0.00005 0.00000 -0.00037 -0.00035 2.95198 D23 2.89658 0.00021 0.00000 0.01267 0.01266 2.90924 D24 -0.22201 0.00007 0.00000 0.00526 0.00526 -0.21675 D25 3.13801 0.00005 0.00000 0.00310 0.00310 3.14111 D26 0.00179 0.00009 0.00000 0.00451 0.00451 0.00630 D27 0.03106 -0.00003 0.00000 -0.00273 -0.00274 0.02832 D28 -3.10517 0.00001 0.00000 -0.00132 -0.00133 -3.10649 D29 0.01504 0.00009 0.00000 0.00093 0.00091 0.01596 D30 -3.11969 -0.00005 0.00000 -0.00613 -0.00619 -3.12588 D31 3.13258 0.00021 0.00000 0.00847 0.00850 3.14109 D32 -0.00215 0.00007 0.00000 0.00142 0.00140 -0.00075 Item Value Threshold Converged? Maximum Force 0.027207 0.000450 NO RMS Force 0.005855 0.000300 NO Maximum Displacement 0.072117 0.001800 NO RMS Displacement 0.028399 0.001200 NO Predicted change in Energy=-2.937543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.829322 -0.718748 0.111227 2 6 0 0.673945 -1.402526 0.167090 3 6 0 -0.622180 -0.739300 -0.011775 4 6 0 -0.622144 0.739339 0.011782 5 6 0 0.674038 1.402475 -0.167097 6 6 0 1.829370 0.718619 -0.111231 7 1 0 -1.739774 -2.534499 -0.235983 8 1 0 2.796428 -1.204833 0.228504 9 1 0 0.649328 -2.480719 0.332414 10 6 0 -1.728474 -1.456754 -0.216406 11 6 0 -1.728411 1.456875 0.216424 12 1 0 0.649497 2.480671 -0.332432 13 1 0 2.796511 1.204635 -0.228511 14 1 0 -1.739655 2.534624 0.235999 15 1 0 -2.702041 -1.018051 -0.385221 16 1 0 -2.702011 1.018236 0.385239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343715 0.000000 3 C 2.454672 1.466901 0.000000 4 C 2.854049 2.508297 1.478827 0.000000 5 C 2.431406 2.824839 2.508288 1.466914 0.000000 6 C 1.454480 2.431405 2.854036 2.454686 1.343716 7 H 4.019447 2.696270 2.126506 3.468213 4.618550 8 H 1.088727 2.132555 3.458516 3.938706 3.385128 9 H 2.132100 1.091072 2.183515 3.476812 3.915268 10 C 3.648275 2.433439 1.334354 2.469587 3.734928 11 C 4.171554 3.734959 2.469617 1.334377 2.433476 12 H 3.438765 3.915270 3.476809 2.183528 1.091075 13 H 2.179514 3.385127 3.938694 3.458533 2.132559 14 H 4.830900 4.618589 3.468245 2.126536 2.696324 15 H 4.568292 3.442404 2.131428 2.751726 4.159859 16 H 4.860574 4.159899 2.751773 2.131455 3.442444 6 7 8 9 10 6 C 0.000000 7 H 4.830853 0.000000 8 H 2.179516 4.749831 0.000000 9 H 3.438763 2.456375 2.499744 0.000000 10 C 4.171519 1.077982 4.553696 2.646441 0.000000 11 C 3.648312 4.016948 5.249667 4.601276 2.945603 12 H 2.132101 5.556065 4.301965 5.005738 4.601253 13 H 1.088728 5.878697 2.452427 4.301961 5.249632 14 H 4.019501 5.091049 5.878745 5.556096 4.016951 15 H 4.860533 1.802178 5.535766 3.726402 1.081106 16 H 4.568334 3.732793 5.932911 4.845302 2.726779 11 12 13 14 15 11 C 0.000000 12 H 2.646478 0.000000 13 H 4.553736 2.499747 0.000000 14 H 1.077985 2.456435 4.749889 0.000000 15 H 2.726754 4.845270 5.932872 3.732773 0.000000 16 H 1.081111 3.726443 5.535810 1.802175 2.177170 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 1.832200 -0.718770 0.110413 2 6 0 0.676861 -1.402677 0.165493 3 6 0 -0.619300 -0.739320 -0.012622 4 6 0 -0.619348 0.739291 0.012620 5 6 0 0.676797 1.402704 -0.165497 6 6 0 1.832168 0.718850 -0.110406 7 1 0 -1.736793 -2.534326 -0.238881 8 1 0 2.799333 -1.204934 0.227139 9 1 0 0.652305 -2.481059 0.329587 10 6 0 -1.725553 -1.456603 -0.218074 11 6 0 -1.725656 1.456531 0.218076 12 1 0 0.652196 2.481086 -0.329603 13 1 0 2.799282 1.205054 -0.227128 14 1 0 -1.736961 2.534257 0.238880 15 1 0 -2.699144 -1.017762 -0.386393 16 1 0 -2.699232 1.017645 0.386387 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2218630 2.3788599 1.3897875 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 187.2166542867 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: "H:\Transition structures\Exercise_3_xylylene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000101 0.000002 -0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.878170960774E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-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 0.004500644 -0.002189057 0.000757406 2 6 0.001670959 -0.005558267 0.001129968 3 6 0.004354259 0.001095149 0.000631509 4 6 0.004341367 -0.001073514 -0.000627357 5 6 0.001662565 0.005557923 -0.001128498 6 6 0.004498960 0.002188906 -0.000757410 7 1 -0.000697334 -0.001266868 -0.000150250 8 1 0.000182329 -0.000321079 -0.000001689 9 1 0.000412521 0.000342477 -0.000154608 10 6 -0.010270602 -0.005494887 -0.001619120 11 6 -0.010245943 0.005479000 0.001613599 12 1 0.000411846 -0.000344433 0.000155145 13 1 0.000181558 0.000321260 0.000001609 14 1 -0.000694697 0.001263664 0.000149990 15 1 -0.000156438 -0.000620803 -0.000052187 16 1 -0.000151993 0.000620531 0.000051894 ------------------------------------------------------------------- Cartesian Forces: Max 0.010270602 RMS 0.003041067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013471855 RMS 0.002989243 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= -1.78D-03 DEPred=-2.94D-03 R= 6.05D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 5.0454D-01 3.8690D-01 Trust test= 6.05D-01 RLast= 1.29D-01 DXMaxT set to 3.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00993 0.01310 0.01456 0.01692 0.01727 Eigenvalues --- 0.01920 0.01955 0.02106 0.02371 0.02599 Eigenvalues --- 0.02600 0.02600 0.02600 0.15880 0.15998 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16075 0.21994 0.22146 0.24135 0.24932 Eigenvalues --- 0.24992 0.30898 0.32717 0.33187 0.33350 Eigenvalues --- 0.33804 0.33933 0.34221 0.34226 0.34251 Eigenvalues --- 0.35992 0.36048 0.37938 0.52673 0.52830 Eigenvalues --- 0.53979 0.74629 RFO step: Lambda=-2.82213988D-04 EMin= 9.92647160D-03 Quartic linear search produced a step of -0.28002. Iteration 1 RMS(Cart)= 0.01543807 RMS(Int)= 0.00004730 Iteration 2 RMS(Cart)= 0.00007781 RMS(Int)= 0.00000642 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53925 0.00528 0.00212 0.00424 0.00636 2.54562 R2 2.74857 0.00503 0.01239 -0.00496 0.00742 2.75599 R3 2.05740 0.00031 0.00341 -0.00355 -0.00014 2.05726 R4 2.77204 0.00734 0.01000 0.00335 0.01336 2.78540 R5 2.06183 -0.00037 0.00632 -0.00858 -0.00225 2.05957 R6 2.79458 0.00906 0.00479 0.01363 0.01842 2.81300 R7 2.52156 0.01347 0.01431 0.00122 0.01553 2.53709 R8 2.77207 0.00732 0.00999 0.00334 0.01333 2.78540 R9 2.52161 0.01343 0.01426 0.00122 0.01548 2.53709 R10 2.53926 0.00527 0.00212 0.00425 0.00636 2.54562 R11 2.06183 -0.00037 0.00633 -0.00858 -0.00226 2.05958 R12 2.05740 0.00030 0.00341 -0.00355 -0.00014 2.05726 R13 2.03709 0.00128 0.00084 0.00152 0.00236 2.03945 R14 2.04299 -0.00010 0.00730 -0.00918 -0.00188 2.04112 R15 2.03710 0.00127 0.00083 0.00152 0.00235 2.03945 R16 2.04300 -0.00011 0.00730 -0.00919 -0.00189 2.04112 A1 2.10513 0.00025 0.00026 0.00052 0.00077 2.10590 A2 2.13189 -0.00033 -0.00348 0.00322 -0.00025 2.13164 A3 2.04616 0.00008 0.00322 -0.00374 -0.00051 2.04565 A4 2.12303 0.00061 -0.00078 0.00340 0.00262 2.12565 A5 2.12770 -0.00071 -0.00181 -0.00064 -0.00245 2.12526 A6 2.03234 0.00011 0.00255 -0.00269 -0.00013 2.03221 A7 2.03768 -0.00087 0.00014 -0.00203 -0.00190 2.03578 A8 2.10385 0.00030 0.00115 -0.00086 0.00030 2.10414 A9 2.14132 0.00057 -0.00134 0.00306 0.00172 2.14304 A10 2.03766 -0.00086 0.00015 -0.00202 -0.00188 2.03578 A11 2.14134 0.00057 -0.00134 0.00305 0.00171 2.14305 A12 2.10386 0.00029 0.00115 -0.00086 0.00028 2.10414 A13 2.12304 0.00061 -0.00077 0.00340 0.00262 2.12565 A14 2.03234 0.00011 0.00255 -0.00269 -0.00014 2.03220 A15 2.12770 -0.00071 -0.00181 -0.00064 -0.00244 2.12526 A16 2.10513 0.00025 0.00026 0.00052 0.00077 2.10590 A17 2.04616 0.00008 0.00322 -0.00374 -0.00051 2.04565 A18 2.13189 -0.00033 -0.00348 0.00322 -0.00026 2.13164 A19 2.15201 0.00051 -0.00109 0.00374 0.00265 2.15465 A20 2.15601 0.00039 0.00455 -0.00422 0.00032 2.15633 A21 1.97515 -0.00090 -0.00345 0.00048 -0.00297 1.97218 A22 2.15202 0.00051 -0.00110 0.00373 0.00264 2.15466 A23 2.15601 0.00039 0.00454 -0.00422 0.00032 2.15633 A24 1.97514 -0.00090 -0.00345 0.00048 -0.00296 1.97217 D1 0.01595 0.00002 -0.00025 -0.00083 -0.00109 0.01486 D2 3.14108 -0.00007 -0.00238 0.00436 0.00197 -3.14013 D3 -3.12589 0.00009 0.00173 -0.00437 -0.00263 -3.12852 D4 -0.00075 0.00001 -0.00039 0.00083 0.00043 -0.00032 D5 0.08543 0.00011 0.00136 -0.00425 -0.00291 0.08252 D6 -3.05593 0.00004 -0.00056 -0.00089 -0.00145 -3.05738 D7 -3.05594 0.00004 -0.00056 -0.00088 -0.00145 -3.05738 D8 0.08589 -0.00004 -0.00248 0.00248 0.00002 0.08591 D9 -0.20521 -0.00002 -0.00197 0.01121 0.00926 -0.19595 D10 2.90925 0.00000 -0.00354 0.01824 0.01471 2.92396 D11 2.95199 0.00007 0.00010 0.00627 0.00637 2.95836 D12 -0.21674 0.00009 -0.00147 0.01330 0.01183 -0.20491 D13 0.29022 -0.00016 0.00306 -0.01655 -0.01349 0.27673 D14 -2.82360 -0.00018 0.00461 -0.02368 -0.01906 -2.84266 D15 -2.82361 -0.00018 0.00461 -0.02367 -0.01905 -2.84266 D16 0.34576 -0.00020 0.00617 -0.03080 -0.02462 0.32113 D17 0.02831 -0.00001 0.00077 -0.00371 -0.00294 0.02537 D18 -3.10648 0.00001 0.00036 -0.00237 -0.00201 -3.10849 D19 3.14111 0.00000 -0.00086 0.00366 0.00280 -3.13927 D20 0.00632 0.00001 -0.00127 0.00500 0.00374 0.01005 D21 -0.20521 -0.00002 -0.00197 0.01122 0.00926 -0.19596 D22 2.95198 0.00007 0.00010 0.00628 0.00637 2.95836 D23 2.90924 0.00000 -0.00354 0.01825 0.01472 2.92396 D24 -0.21675 0.00009 -0.00147 0.01332 0.01184 -0.20491 D25 3.14111 0.00000 -0.00087 0.00368 0.00281 -3.13926 D26 0.00630 0.00001 -0.00126 0.00501 0.00375 0.01005 D27 0.02832 -0.00001 0.00077 -0.00371 -0.00294 0.02538 D28 -3.10649 0.00001 0.00037 -0.00238 -0.00201 -3.10850 D29 0.01596 0.00002 -0.00026 -0.00084 -0.00109 0.01486 D30 -3.12588 0.00009 0.00173 -0.00437 -0.00263 -3.12851 D31 3.14109 -0.00007 -0.00238 0.00436 0.00197 -3.14013 D32 -0.00075 0.00001 -0.00039 0.00082 0.00043 -0.00032 Item Value Threshold Converged? Maximum Force 0.013472 0.000450 NO RMS Force 0.002989 0.000300 NO Maximum Displacement 0.037553 0.001800 NO RMS Displacement 0.015448 0.001200 NO Predicted change in Energy=-4.678677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.838388 -0.721599 0.105447 2 6 0 0.680572 -1.408173 0.157491 3 6 0 -0.624291 -0.744158 -0.012808 4 6 0 -0.624247 0.744196 0.012820 5 6 0 0.680659 1.408125 -0.157492 6 6 0 1.838432 0.721479 -0.105452 7 1 0 -1.751215 -2.546940 -0.224264 8 1 0 2.805688 -1.208124 0.218560 9 1 0 0.659407 -2.486325 0.315544 10 6 0 -1.738477 -1.467943 -0.205748 11 6 0 -1.738382 1.468055 0.205762 12 1 0 0.659561 2.486277 -0.315549 13 1 0 2.805762 1.207943 -0.218569 14 1 0 -1.751053 2.547054 0.224270 15 1 0 -2.713559 -1.031613 -0.365352 16 1 0 -2.713495 1.031791 0.365366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347082 0.000000 3 C 2.465620 1.473969 0.000000 4 C 2.867352 2.521146 1.488575 0.000000 5 C 2.438278 2.833858 2.521141 1.473970 0.000000 6 C 1.458407 2.438277 2.867347 2.465622 1.347082 7 H 4.040523 2.712216 2.136514 3.486810 4.643384 8 H 1.088655 2.135384 3.468941 3.952004 3.391449 9 H 2.132696 1.089880 2.188799 3.489366 3.923131 10 C 3.667129 2.446899 1.342572 2.486532 3.758499 11 C 4.194989 3.758505 2.486536 1.342571 2.446897 12 H 3.443449 3.923131 3.489361 2.188797 1.089881 13 H 2.182643 3.391448 3.952000 3.468943 2.135384 14 H 4.856160 4.643391 3.486814 2.136515 2.712217 15 H 4.586718 3.454749 2.138214 2.767985 4.185241 16 H 4.884831 4.185252 2.767993 2.138214 3.454749 6 7 8 9 10 6 C 0.000000 7 H 4.856155 0.000000 8 H 2.182644 4.770103 0.000000 9 H 3.443449 2.471066 2.499944 0.000000 10 C 4.194985 1.079231 4.571321 2.656821 0.000000 11 C 3.667128 4.037979 5.273583 4.625858 2.964697 12 H 2.132696 5.581528 4.305780 5.012489 4.625851 13 H 1.088656 5.904678 2.455293 4.305778 5.273579 14 H 4.040525 5.113703 5.904683 5.581536 4.037979 15 H 4.884823 1.800619 5.552855 3.735868 1.080112 16 H 4.586720 3.752461 5.958200 4.874022 2.743265 11 12 13 14 15 11 C 0.000000 12 H 2.656816 0.000000 13 H 4.571320 2.499945 0.000000 14 H 1.079232 2.471064 4.770103 0.000000 15 H 2.743261 4.874010 5.958193 3.752456 0.000000 16 H 1.080114 3.735864 5.552856 1.800618 2.188969 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 1.840610 -0.721573 0.105164 2 6 0 0.682819 -1.408210 0.156933 3 6 0 -0.622068 -0.744175 -0.013106 4 6 0 -0.622078 0.744169 0.013111 5 6 0 0.682804 1.408213 -0.156935 6 6 0 1.840602 0.721588 -0.105164 7 1 0 -1.748925 -2.546914 -0.225279 8 1 0 2.807927 -1.208107 0.218087 9 1 0 0.661694 -2.486424 0.314560 10 6 0 -1.736227 -1.467924 -0.206336 11 6 0 -1.736240 1.467911 0.206336 12 1 0 0.661667 2.486427 -0.314566 13 1 0 2.807915 1.208133 -0.218086 14 1 0 -1.748950 2.546902 0.225271 15 1 0 -2.711324 -1.031567 -0.365769 16 1 0 -2.711338 1.031548 0.365765 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1931770 2.3571429 1.3749090 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 186.6998517748 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: "H:\Transition structures\Exercise_3_xylylene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000285 -0.000001 0.000010 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) = 0.873611330514E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-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 -0.000271002 -0.000802459 0.000464734 2 6 0.000193481 0.000058586 0.000127962 3 6 0.000255738 0.000539123 0.000210581 4 6 0.000258718 -0.000540156 -0.000211145 5 6 0.000193261 -0.000057456 -0.000127600 6 6 -0.000270398 0.000802188 -0.000464706 7 1 0.000067181 -0.000098803 -0.000028839 8 1 -0.000114363 -0.000195144 -0.000086009 9 1 0.000062311 0.000179038 -0.000229958 10 6 -0.000246416 0.000514137 0.000085462 11 6 -0.000248893 -0.000513828 -0.000085737 12 1 0.000062519 -0.000179192 0.000230010 13 1 -0.000114512 0.000195219 0.000085909 14 1 0.000067531 0.000098716 0.000029064 15 1 0.000052154 -0.000110721 0.000061410 16 1 0.000052691 0.000110751 -0.000061137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802459 RMS 0.000281816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000879172 RMS 0.000200200 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.56D-04 DEPred=-4.68D-04 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 6.32D-02 DXNew= 6.5069D-01 1.8974D-01 Trust test= 9.75D-01 RLast= 6.32D-02 DXMaxT set to 3.87D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00907 0.01311 0.01455 0.01687 0.01727 Eigenvalues --- 0.01918 0.01956 0.02108 0.02371 0.02599 Eigenvalues --- 0.02600 0.02600 0.02601 0.15980 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16028 Eigenvalues --- 0.16079 0.21994 0.22159 0.24166 0.24995 Eigenvalues --- 0.25037 0.31143 0.32728 0.33350 0.33451 Eigenvalues --- 0.33829 0.33874 0.34221 0.34226 0.34251 Eigenvalues --- 0.36001 0.36048 0.38219 0.52673 0.52854 Eigenvalues --- 0.54156 0.78621 RFO step: Lambda=-2.09164552D-05 EMin= 9.07286677D-03 Quartic linear search produced a step of -0.01112. Iteration 1 RMS(Cart)= 0.00732658 RMS(Int)= 0.00001449 Iteration 2 RMS(Cart)= 0.00002096 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54562 -0.00044 -0.00007 -0.00050 -0.00057 2.54505 R2 2.75599 0.00083 -0.00008 0.00255 0.00247 2.75846 R3 2.05726 -0.00002 0.00000 -0.00010 -0.00010 2.05716 R4 2.78540 -0.00013 -0.00015 0.00022 0.00007 2.78547 R5 2.05957 -0.00021 0.00003 -0.00079 -0.00076 2.05881 R6 2.81300 -0.00088 -0.00020 -0.00163 -0.00184 2.81116 R7 2.53709 -0.00008 -0.00017 0.00051 0.00034 2.53743 R8 2.78540 -0.00013 -0.00015 0.00022 0.00007 2.78547 R9 2.53709 -0.00007 -0.00017 0.00051 0.00034 2.53743 R10 2.54562 -0.00044 -0.00007 -0.00050 -0.00057 2.54505 R11 2.05958 -0.00021 0.00003 -0.00079 -0.00076 2.05881 R12 2.05726 -0.00002 0.00000 -0.00010 -0.00010 2.05716 R13 2.03945 0.00010 -0.00003 0.00038 0.00035 2.03980 R14 2.04112 -0.00010 0.00002 -0.00044 -0.00042 2.04070 R15 2.03945 0.00010 -0.00003 0.00038 0.00035 2.03980 R16 2.04112 -0.00010 0.00002 -0.00044 -0.00042 2.04070 A1 2.10590 -0.00013 -0.00001 -0.00030 -0.00031 2.10559 A2 2.13164 -0.00016 0.00000 -0.00118 -0.00118 2.13046 A3 2.04565 0.00029 0.00001 0.00148 0.00148 2.04713 A4 2.12565 -0.00003 -0.00003 0.00035 0.00032 2.12597 A5 2.12526 -0.00003 0.00003 -0.00054 -0.00051 2.12474 A6 2.03221 0.00006 0.00000 0.00015 0.00016 2.03236 A7 2.03578 0.00017 0.00002 0.00104 0.00105 2.03684 A8 2.10414 0.00018 0.00000 0.00046 0.00046 2.10460 A9 2.14304 -0.00035 -0.00002 -0.00151 -0.00152 2.14152 A10 2.03578 0.00017 0.00002 0.00105 0.00106 2.03684 A11 2.14305 -0.00035 -0.00002 -0.00151 -0.00153 2.14152 A12 2.10414 0.00018 0.00000 0.00046 0.00046 2.10460 A13 2.12565 -0.00003 -0.00003 0.00035 0.00031 2.12597 A14 2.03220 0.00006 0.00000 0.00016 0.00016 2.03236 A15 2.12526 -0.00003 0.00003 -0.00054 -0.00051 2.12474 A16 2.10590 -0.00013 -0.00001 -0.00030 -0.00031 2.10559 A17 2.04565 0.00029 0.00001 0.00148 0.00148 2.04713 A18 2.13164 -0.00016 0.00000 -0.00118 -0.00118 2.13046 A19 2.15465 -0.00014 -0.00003 -0.00070 -0.00073 2.15392 A20 2.15633 0.00015 0.00000 0.00088 0.00088 2.15721 A21 1.97218 -0.00001 0.00003 -0.00018 -0.00014 1.97203 A22 2.15466 -0.00014 -0.00003 -0.00071 -0.00074 2.15392 A23 2.15633 0.00015 0.00000 0.00088 0.00088 2.15721 A24 1.97217 -0.00001 0.00003 -0.00017 -0.00014 1.97203 D1 0.01486 -0.00005 0.00001 -0.00185 -0.00184 0.01301 D2 -3.14013 -0.00010 -0.00002 -0.00512 -0.00514 3.13791 D3 -3.12852 0.00002 0.00003 0.00234 0.00237 -3.12615 D4 -0.00032 -0.00003 0.00000 -0.00092 -0.00093 -0.00125 D5 0.08252 0.00001 0.00003 -0.00118 -0.00115 0.08137 D6 -3.05738 -0.00006 0.00002 -0.00517 -0.00516 -3.06254 D7 -3.05738 -0.00006 0.00002 -0.00517 -0.00516 -3.06254 D8 0.08591 -0.00014 0.00000 -0.00916 -0.00917 0.07674 D9 -0.19595 0.00008 -0.00010 0.00733 0.00723 -0.18873 D10 2.92396 0.00007 -0.00016 0.00705 0.00688 2.93085 D11 2.95836 0.00013 -0.00007 0.01044 0.01037 2.96873 D12 -0.20491 0.00012 -0.00013 0.01015 0.01002 -0.19489 D13 0.27673 -0.00007 0.00015 -0.00966 -0.00951 0.26722 D14 -2.84266 -0.00006 0.00021 -0.00939 -0.00918 -2.85184 D15 -2.84266 -0.00006 0.00021 -0.00940 -0.00919 -2.85184 D16 0.32113 -0.00006 0.00027 -0.00913 -0.00885 0.31228 D17 0.02537 -0.00003 0.00003 -0.00108 -0.00105 0.02432 D18 -3.10849 -0.00004 0.00002 -0.00153 -0.00151 -3.11000 D19 -3.13927 -0.00003 -0.00003 -0.00135 -0.00138 -3.14065 D20 0.01005 -0.00005 -0.00004 -0.00179 -0.00183 0.00822 D21 -0.19596 0.00008 -0.00010 0.00734 0.00723 -0.18872 D22 2.95836 0.00013 -0.00007 0.01044 0.01037 2.96872 D23 2.92396 0.00007 -0.00016 0.00704 0.00688 2.93084 D24 -0.20491 0.00012 -0.00013 0.01015 0.01001 -0.19489 D25 -3.13926 -0.00004 -0.00003 -0.00136 -0.00139 -3.14065 D26 0.01005 -0.00005 -0.00004 -0.00179 -0.00183 0.00822 D27 0.02538 -0.00003 0.00003 -0.00109 -0.00105 0.02432 D28 -3.10850 -0.00004 0.00002 -0.00151 -0.00149 -3.10999 D29 0.01486 -0.00005 0.00001 -0.00186 -0.00185 0.01301 D30 -3.12851 0.00002 0.00003 0.00234 0.00236 -3.12615 D31 -3.14013 -0.00010 -0.00002 -0.00512 -0.00514 3.13791 D32 -0.00032 -0.00003 0.00000 -0.00093 -0.00093 -0.00125 Item Value Threshold Converged? Maximum Force 0.000879 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.024248 0.001800 NO RMS Displacement 0.007327 0.001200 NO Predicted change in Energy=-1.060695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.839397 -0.722557 0.103377 2 6 0 0.681600 -1.408685 0.153949 3 6 0 -0.623454 -0.743696 -0.011344 4 6 0 -0.623408 0.743735 0.011346 5 6 0 0.681689 1.408640 -0.153950 6 6 0 1.839443 0.722438 -0.103382 7 1 0 -1.753053 -2.545498 -0.215801 8 1 0 2.806091 -1.211449 0.210812 9 1 0 0.660858 -2.487577 0.304023 10 6 0 -1.739667 -1.466308 -0.198098 11 6 0 -1.739572 1.466419 0.198106 12 1 0 0.661015 2.487533 -0.304027 13 1 0 2.806168 1.211269 -0.210819 14 1 0 -1.752889 2.545609 0.215814 15 1 0 -2.715268 -1.029826 -0.352520 16 1 0 -2.715201 1.030000 0.352538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346782 0.000000 3 C 2.465612 1.474008 0.000000 4 C 2.867733 2.521169 1.487604 0.000000 5 C 2.438956 2.834100 2.521168 1.474008 0.000000 6 C 1.459713 2.438956 2.867731 2.465613 1.346782 7 H 4.041124 2.712304 2.136419 3.485218 4.644029 8 H 1.088602 2.134384 3.468418 3.952720 3.392787 9 H 2.131786 1.089477 2.188614 3.489466 3.923096 10 C 3.667936 2.447406 1.342750 2.484792 3.759022 11 C 4.196381 3.759023 2.484793 1.342749 2.447405 12 H 3.443725 3.923096 3.489465 2.188614 1.089477 13 H 2.184731 3.392787 3.952718 3.468419 2.134384 14 H 4.857785 4.644029 3.485219 2.136419 2.712304 15 H 4.587727 3.455252 2.138682 2.766550 4.186272 16 H 4.886502 4.186273 2.766553 2.138682 3.455251 6 7 8 9 10 6 C 0.000000 7 H 4.857785 0.000000 8 H 2.184731 4.769432 0.000000 9 H 3.443725 2.469926 2.497842 0.000000 10 C 4.196381 1.079418 4.571223 2.656621 0.000000 11 C 3.667935 4.033234 5.275812 4.626809 2.959369 12 H 2.131785 5.582733 4.306841 5.012130 4.626808 13 H 1.088602 5.907607 2.459134 4.306841 5.275812 14 H 4.041124 5.109370 5.907606 5.582734 4.033234 15 H 4.886501 1.800504 5.552994 3.735547 1.079889 16 H 4.587726 3.746054 5.960608 4.875804 2.736132 11 12 13 14 15 11 C 0.000000 12 H 2.656620 0.000000 13 H 4.571222 2.497842 0.000000 14 H 1.079418 2.469927 4.769431 0.000000 15 H 2.736130 4.875803 5.960608 3.746053 0.000000 16 H 1.079890 3.735547 5.552994 1.800503 2.177152 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 1.841315 -0.722621 0.102510 2 6 0 0.683540 -1.408847 0.152254 3 6 0 -0.621535 -0.743702 -0.012241 4 6 0 -0.621537 0.743701 0.012239 5 6 0 0.683539 1.408847 -0.152254 6 6 0 1.841314 0.722623 -0.102509 7 1 0 -1.751075 -2.545293 -0.218868 8 1 0 2.808025 -1.211611 0.209359 9 1 0 0.662832 -2.487919 0.301030 10 6 0 -1.737725 -1.466125 -0.199866 11 6 0 -1.737725 1.466123 0.199866 12 1 0 0.662830 2.487919 -0.301033 13 1 0 2.808023 1.211613 -0.209357 14 1 0 -1.751077 2.545291 0.218872 15 1 0 -2.713340 -1.029488 -0.353765 16 1 0 -2.713340 1.029487 0.353771 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1975459 2.3562970 1.3742413 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 186.7069058596 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: "H:\Transition structures\Exercise_3_xylylene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000122 0.000000 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873473174995E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000419 0.000208400 -0.000101437 2 6 -0.000159776 0.000110711 -0.000122771 3 6 0.000124010 -0.000029445 0.000067825 4 6 0.000125613 0.000029011 -0.000067834 5 6 -0.000160157 -0.000110376 0.000122404 6 6 -0.000000169 -0.000208563 0.000101522 7 1 0.000035083 -0.000034822 -0.000004115 8 1 -0.000038047 0.000025394 0.000013580 9 1 0.000000275 -0.000026894 -0.000024721 10 6 0.000039236 0.000128913 0.000133223 11 6 0.000038180 -0.000128645 -0.000132446 12 1 0.000000307 0.000026828 0.000024803 13 1 -0.000038098 -0.000025382 -0.000013585 14 1 0.000035167 0.000034882 0.000003866 15 1 -0.000000644 -0.000050144 0.000019548 16 1 -0.000000560 0.000050131 -0.000019861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208563 RMS 0.000084740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265769 RMS 0.000069657 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.38D-05 DEPred=-1.06D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-02 DXNew= 6.5069D-01 1.0439D-01 Trust test= 1.30D+00 RLast= 3.48D-02 DXMaxT set to 3.87D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00387 0.01310 0.01480 0.01715 0.01727 Eigenvalues --- 0.01918 0.02008 0.02330 0.02371 0.02592 Eigenvalues --- 0.02600 0.02600 0.02604 0.15568 0.15998 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16072 Eigenvalues --- 0.16318 0.21994 0.22172 0.24186 0.24995 Eigenvalues --- 0.26098 0.31090 0.32731 0.33350 0.33776 Eigenvalues --- 0.33865 0.34216 0.34221 0.34251 0.35791 Eigenvalues --- 0.36048 0.37011 0.42424 0.52673 0.52857 Eigenvalues --- 0.55415 0.78372 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.50594360D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44871 -0.44871 Iteration 1 RMS(Cart)= 0.01555769 RMS(Int)= 0.00005592 Iteration 2 RMS(Cart)= 0.00009367 RMS(Int)= 0.00001519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54505 -0.00004 -0.00025 0.00004 -0.00020 2.54485 R2 2.75846 -0.00027 0.00111 -0.00061 0.00052 2.75897 R3 2.05716 -0.00004 -0.00004 -0.00034 -0.00038 2.05678 R4 2.78547 -0.00022 0.00003 -0.00030 -0.00028 2.78519 R5 2.05881 0.00002 -0.00034 -0.00045 -0.00079 2.05802 R6 2.81116 -0.00008 -0.00082 0.00042 -0.00041 2.81075 R7 2.53743 -0.00011 0.00015 0.00035 0.00050 2.53793 R8 2.78547 -0.00022 0.00003 -0.00030 -0.00028 2.78519 R9 2.53743 -0.00010 0.00015 0.00035 0.00050 2.53793 R10 2.54505 -0.00004 -0.00025 0.00004 -0.00020 2.54485 R11 2.05881 0.00002 -0.00034 -0.00045 -0.00079 2.05802 R12 2.05716 -0.00004 -0.00005 -0.00034 -0.00038 2.05678 R13 2.03980 0.00003 0.00016 0.00036 0.00052 2.04032 R14 2.04070 -0.00002 -0.00019 -0.00057 -0.00076 2.03993 R15 2.03980 0.00003 0.00016 0.00036 0.00052 2.04032 R16 2.04070 -0.00002 -0.00019 -0.00058 -0.00077 2.03993 A1 2.10559 0.00000 -0.00014 0.00015 -0.00001 2.10559 A2 2.13046 0.00000 -0.00053 -0.00024 -0.00076 2.12970 A3 2.04713 -0.00001 0.00067 0.00010 0.00077 2.04790 A4 2.12597 0.00000 0.00014 0.00085 0.00096 2.12693 A5 2.12474 0.00000 -0.00023 -0.00048 -0.00070 2.12405 A6 2.03236 0.00000 0.00007 -0.00034 -0.00026 2.03210 A7 2.03684 0.00000 0.00047 0.00100 0.00141 2.03824 A8 2.10460 -0.00010 0.00021 -0.00090 -0.00066 2.10394 A9 2.14152 0.00009 -0.00068 -0.00009 -0.00074 2.14078 A10 2.03684 0.00000 0.00047 0.00100 0.00141 2.03825 A11 2.14152 0.00009 -0.00068 -0.00009 -0.00074 2.14078 A12 2.10460 -0.00010 0.00021 -0.00090 -0.00066 2.10394 A13 2.12597 0.00000 0.00014 0.00085 0.00095 2.12692 A14 2.03236 0.00000 0.00007 -0.00034 -0.00025 2.03211 A15 2.12474 0.00000 -0.00023 -0.00048 -0.00070 2.12405 A16 2.10559 0.00000 -0.00014 0.00015 -0.00001 2.10559 A17 2.04713 -0.00001 0.00067 0.00010 0.00077 2.04790 A18 2.13046 0.00000 -0.00053 -0.00024 -0.00076 2.12970 A19 2.15392 -0.00008 -0.00033 -0.00068 -0.00101 2.15291 A20 2.15721 0.00008 0.00039 0.00085 0.00125 2.15846 A21 1.97203 -0.00001 -0.00006 -0.00017 -0.00024 1.97180 A22 2.15392 -0.00008 -0.00033 -0.00068 -0.00101 2.15291 A23 2.15721 0.00008 0.00039 0.00085 0.00125 2.15846 A24 1.97203 -0.00001 -0.00006 -0.00017 -0.00023 1.97180 D1 0.01301 0.00001 -0.00083 0.00004 -0.00079 0.01223 D2 3.13791 0.00004 -0.00231 0.00177 -0.00054 3.13738 D3 -3.12615 -0.00003 0.00106 -0.00225 -0.00119 -3.12733 D4 -0.00125 0.00000 -0.00042 -0.00052 -0.00094 -0.00219 D5 0.08137 -0.00006 -0.00051 -0.00662 -0.00713 0.07424 D6 -3.06254 -0.00002 -0.00231 -0.00444 -0.00675 -3.06929 D7 -3.06254 -0.00002 -0.00231 -0.00444 -0.00675 -3.06929 D8 0.07674 0.00002 -0.00411 -0.00225 -0.00637 0.07037 D9 -0.18873 0.00007 0.00324 0.01223 0.01547 -0.17325 D10 2.93085 0.00007 0.00309 0.01288 0.01597 2.94682 D11 2.96873 0.00005 0.00465 0.01059 0.01524 2.98397 D12 -0.19489 0.00004 0.00450 0.01124 0.01574 -0.17915 D13 0.26722 -0.00011 -0.00427 -0.01781 -0.02208 0.24514 D14 -2.85184 -0.00010 -0.00412 -0.01848 -0.02260 -2.87444 D15 -2.85184 -0.00010 -0.00412 -0.01847 -0.02259 -2.87444 D16 0.31228 -0.00010 -0.00397 -0.01914 -0.02311 0.28917 D17 0.02432 -0.00001 -0.00047 -0.00109 -0.00156 0.02276 D18 -3.11000 -0.00001 -0.00068 -0.00164 -0.00232 -3.11232 D19 -3.14065 -0.00001 -0.00062 -0.00039 -0.00101 3.14153 D20 0.00822 -0.00002 -0.00082 -0.00094 -0.00176 0.00646 D21 -0.18872 0.00007 0.00325 0.01222 0.01547 -0.17325 D22 2.96872 0.00005 0.00465 0.01059 0.01524 2.98397 D23 2.93084 0.00007 0.00309 0.01289 0.01598 2.94682 D24 -0.19489 0.00004 0.00449 0.01125 0.01575 -0.17915 D25 -3.14065 -0.00001 -0.00063 -0.00037 -0.00100 3.14153 D26 0.00822 -0.00002 -0.00082 -0.00094 -0.00176 0.00646 D27 0.02432 -0.00001 -0.00047 -0.00109 -0.00156 0.02276 D28 -3.10999 -0.00001 -0.00067 -0.00166 -0.00233 -3.11232 D29 0.01301 0.00001 -0.00083 0.00004 -0.00079 0.01223 D30 -3.12615 -0.00003 0.00106 -0.00225 -0.00119 -3.12734 D31 3.13791 0.00004 -0.00231 0.00176 -0.00054 3.13737 D32 -0.00125 0.00000 -0.00042 -0.00052 -0.00094 -0.00219 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.053180 0.001800 NO RMS Displacement 0.015558 0.001200 NO Predicted change in Energy=-8.752750D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.841012 -0.723773 0.095541 2 6 0 0.683142 -1.409806 0.142745 3 6 0 -0.622712 -0.743612 -0.009565 4 6 0 -0.622662 0.743650 0.009569 5 6 0 0.683232 1.409763 -0.142745 6 6 0 1.841059 0.723655 -0.095547 7 1 0 -1.754615 -2.545635 -0.197613 8 1 0 2.807255 -1.214854 0.194672 9 1 0 0.663160 -2.489912 0.280647 10 6 0 -1.741630 -1.466138 -0.181784 11 6 0 -1.741535 1.466247 0.181794 12 1 0 0.663319 2.489869 -0.280646 13 1 0 2.807333 1.214674 -0.194683 14 1 0 -1.754450 2.545744 0.197623 15 1 0 -2.719115 -1.030847 -0.324382 16 1 0 -2.719045 1.031018 0.324397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346675 0.000000 3 C 2.466045 1.473861 0.000000 4 C 2.868870 2.521950 1.487385 0.000000 5 C 2.439100 2.833985 2.521953 1.473861 0.000000 6 C 1.459987 2.439100 2.868873 2.466043 1.346675 7 H 4.041491 2.710832 2.136318 3.484772 4.646641 8 H 1.088399 2.133673 3.468206 3.954028 3.393219 9 H 2.130926 1.089057 2.187979 3.490379 3.922643 10 C 3.669243 2.447042 1.343013 2.484325 3.761953 11 C 4.199794 3.761949 2.484322 1.343013 2.447041 12 H 3.443250 3.922642 3.490381 2.187980 1.089056 13 H 2.185310 3.393220 3.954030 3.468205 2.133672 14 H 4.860814 4.646638 3.484770 2.136317 2.710830 15 H 4.589705 3.455021 2.139281 2.766854 4.191126 16 H 4.891400 4.191122 2.766850 2.139280 3.455020 6 7 8 9 10 6 C 0.000000 7 H 4.860817 0.000000 8 H 2.185310 4.768178 0.000000 9 H 3.443251 2.465253 2.496058 0.000000 10 C 4.199797 1.079691 4.571348 2.654237 0.000000 11 C 3.669242 4.029803 5.280147 4.630715 2.954838 12 H 2.130926 5.586555 4.306665 5.011314 4.630718 13 H 1.088399 5.911962 2.460529 4.306666 5.280150 14 H 4.041490 5.106696 5.911959 5.586552 4.029803 15 H 4.891404 1.800253 5.553741 3.732923 1.079485 16 H 4.589703 3.740998 5.966638 4.882436 2.728983 11 12 13 14 15 11 C 0.000000 12 H 2.654238 0.000000 13 H 4.571347 2.496058 0.000000 14 H 1.079691 2.465253 4.768177 0.000000 15 H 2.728985 4.882440 5.966642 3.740999 0.000000 16 H 1.079485 3.732923 5.553740 1.800253 2.161528 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 1.842582 -0.723880 0.094310 2 6 0 0.684732 -1.410027 0.140342 3 6 0 -0.621141 -0.743612 -0.010835 4 6 0 -0.621135 0.743615 0.010834 5 6 0 0.684740 1.410025 -0.140342 6 6 0 1.842586 0.723871 -0.094310 7 1 0 -1.752991 -2.545345 -0.201957 8 1 0 2.808839 -1.215101 0.192606 9 1 0 0.664781 -2.490366 0.276403 10 6 0 -1.740038 -1.465877 -0.184288 11 6 0 -1.740030 1.465884 0.184288 12 1 0 0.664795 2.490364 -0.276402 13 1 0 2.808846 1.215087 -0.192607 14 1 0 -1.752976 2.545353 0.201956 15 1 0 -2.717536 -1.030372 -0.326145 16 1 0 -2.717528 1.030384 0.326146 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2018483 2.3558051 1.3721712 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 186.7054454527 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: "H:\Transition structures\Exercise_3_xylylene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 0.000000 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873333098071E-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 0.000026483 0.000613971 -0.000121784 2 6 -0.000282751 0.000239839 -0.000176700 3 6 -0.000102754 -0.000104247 -0.000134677 4 6 -0.000103914 0.000104377 0.000134796 5 6 -0.000282556 -0.000240426 0.000176683 6 6 0.000026268 -0.000613855 0.000121736 7 1 -0.000002838 0.000061090 0.000008573 8 1 0.000098011 0.000066640 0.000002922 9 1 -0.000016714 -0.000283508 0.000051255 10 6 0.000400449 -0.000176499 0.000186597 11 6 0.000400877 0.000176690 -0.000186793 12 1 -0.000016784 0.000283641 -0.000051290 13 1 0.000098104 -0.000066702 -0.000002889 14 1 -0.000002960 -0.000060949 -0.000008478 15 1 -0.000119319 0.000062071 -0.000015936 16 1 -0.000119602 -0.000062133 0.000015983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613971 RMS 0.000198647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000627544 RMS 0.000128689 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.40D-05 DEPred=-8.75D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 6.50D-02 DXNew= 6.5069D-01 1.9501D-01 Trust test= 1.60D+00 RLast= 6.50D-02 DXMaxT set to 3.87D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00122 0.01309 0.01511 0.01715 0.01725 Eigenvalues --- 0.01917 0.02023 0.02321 0.02370 0.02595 Eigenvalues --- 0.02600 0.02600 0.02617 0.15852 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16084 Eigenvalues --- 0.16474 0.21995 0.22229 0.24225 0.24995 Eigenvalues --- 0.26364 0.31972 0.32738 0.33350 0.33831 Eigenvalues --- 0.33899 0.34221 0.34251 0.34270 0.35983 Eigenvalues --- 0.36048 0.37822 0.48848 0.52673 0.52865 Eigenvalues --- 0.65994 0.78748 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.45352743D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.90378 -2.23344 0.32966 Iteration 1 RMS(Cart)= 0.03836650 RMS(Int)= 0.00034329 Iteration 2 RMS(Cart)= 0.00058038 RMS(Int)= 0.00009560 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54485 0.00014 -0.00020 0.00039 0.00024 2.54508 R2 2.75897 -0.00063 0.00017 -0.00105 -0.00078 2.75820 R3 2.05678 0.00006 -0.00070 0.00044 -0.00025 2.05652 R4 2.78519 -0.00018 -0.00055 0.00002 -0.00057 2.78462 R5 2.05802 0.00029 -0.00126 0.00110 -0.00016 2.05786 R6 2.81075 0.00013 -0.00018 0.00016 -0.00012 2.81063 R7 2.53793 -0.00023 0.00083 -0.00025 0.00059 2.53851 R8 2.78519 -0.00018 -0.00055 0.00003 -0.00057 2.78462 R9 2.53793 -0.00023 0.00084 -0.00025 0.00059 2.53851 R10 2.54485 0.00014 -0.00020 0.00039 0.00024 2.54508 R11 2.05802 0.00029 -0.00126 0.00110 -0.00016 2.05786 R12 2.05678 0.00006 -0.00070 0.00044 -0.00025 2.05652 R13 2.04032 -0.00006 0.00087 -0.00016 0.00070 2.04102 R14 2.03993 0.00014 -0.00132 0.00042 -0.00090 2.03903 R15 2.04032 -0.00006 0.00087 -0.00016 0.00070 2.04102 R16 2.03993 0.00014 -0.00132 0.00042 -0.00090 2.03903 A1 2.10559 0.00005 0.00009 0.00011 0.00012 2.10570 A2 2.12970 0.00008 -0.00106 0.00037 -0.00065 2.12905 A3 2.04790 -0.00013 0.00097 -0.00049 0.00053 2.04843 A4 2.12693 0.00000 0.00172 0.00047 0.00197 2.12889 A5 2.12405 0.00001 -0.00116 -0.00039 -0.00144 2.12261 A6 2.03210 -0.00001 -0.00054 -0.00008 -0.00051 2.03160 A7 2.03824 -0.00005 0.00233 0.00061 0.00255 2.04080 A8 2.10394 -0.00023 -0.00141 -0.00131 -0.00253 2.10142 A9 2.14078 0.00027 -0.00090 0.00078 0.00007 2.14085 A10 2.03825 -0.00005 0.00234 0.00061 0.00256 2.04081 A11 2.14078 0.00027 -0.00091 0.00078 0.00006 2.14084 A12 2.10394 -0.00023 -0.00141 -0.00131 -0.00253 2.10142 A13 2.12692 0.00000 0.00171 0.00048 0.00196 2.12889 A14 2.03211 -0.00001 -0.00054 -0.00008 -0.00050 2.03160 A15 2.12405 0.00001 -0.00116 -0.00039 -0.00144 2.12261 A16 2.10559 0.00005 0.00009 0.00012 0.00011 2.10570 A17 2.04790 -0.00013 0.00098 -0.00049 0.00053 2.04843 A18 2.12970 0.00008 -0.00106 0.00037 -0.00065 2.12905 A19 2.15291 0.00001 -0.00168 0.00030 -0.00138 2.15154 A20 2.15846 -0.00001 0.00209 -0.00027 0.00182 2.16028 A21 1.97180 0.00000 -0.00040 -0.00003 -0.00044 1.97136 A22 2.15291 0.00001 -0.00168 0.00030 -0.00138 2.15153 A23 2.15846 -0.00001 0.00209 -0.00027 0.00182 2.16028 A24 1.97180 0.00000 -0.00040 -0.00003 -0.00043 1.97137 D1 0.01223 0.00001 -0.00089 -0.00246 -0.00335 0.00888 D2 3.13738 0.00005 0.00067 -0.00236 -0.00168 3.13570 D3 -3.12733 -0.00002 -0.00304 0.00133 -0.00171 -3.12905 D4 -0.00219 0.00002 -0.00148 0.00143 -0.00004 -0.00223 D5 0.07424 -0.00003 -0.01320 -0.00116 -0.01436 0.05988 D6 -3.06929 0.00000 -0.01115 -0.00478 -0.01593 -3.08521 D7 -3.06929 0.00000 -0.01115 -0.00477 -0.01592 -3.08521 D8 0.07037 0.00002 -0.00910 -0.00839 -0.01749 0.05288 D9 -0.17325 0.00004 0.02707 0.00917 0.03627 -0.13699 D10 2.94682 0.00006 0.02814 0.01340 0.04155 2.98837 D11 2.98397 0.00001 0.02560 0.00908 0.03469 3.01866 D12 -0.17915 0.00003 0.02666 0.01331 0.03997 -0.13917 D13 0.24514 -0.00007 -0.03890 -0.01210 -0.05100 0.19414 D14 -2.87444 -0.00009 -0.03999 -0.01637 -0.05637 -2.93080 D15 -2.87444 -0.00009 -0.03998 -0.01640 -0.05638 -2.93081 D16 0.28917 -0.00011 -0.04108 -0.02067 -0.06175 0.22742 D17 0.02276 0.00000 -0.00263 -0.00235 -0.00497 0.01779 D18 -3.11232 -0.00001 -0.00392 -0.00303 -0.00694 -3.11926 D19 3.14153 0.00002 -0.00146 0.00213 0.00066 -3.14100 D20 0.00646 0.00001 -0.00275 0.00144 -0.00131 0.00514 D21 -0.17325 0.00004 0.02707 0.00918 0.03627 -0.13698 D22 2.98397 0.00001 0.02560 0.00908 0.03470 3.01866 D23 2.94682 0.00006 0.02815 0.01339 0.04155 2.98837 D24 -0.17915 0.00003 0.02667 0.01329 0.03997 -0.13918 D25 3.14153 0.00002 -0.00144 0.00209 0.00064 -3.14101 D26 0.00646 0.00001 -0.00275 0.00146 -0.00131 0.00515 D27 0.02276 0.00000 -0.00262 -0.00236 -0.00498 0.01779 D28 -3.11232 -0.00001 -0.00394 -0.00299 -0.00692 -3.11923 D29 0.01223 0.00001 -0.00089 -0.00247 -0.00335 0.00887 D30 -3.12734 -0.00002 -0.00304 0.00132 -0.00172 -3.12905 D31 3.13737 0.00005 0.00067 -0.00236 -0.00168 3.13569 D32 -0.00219 0.00002 -0.00148 0.00143 -0.00005 -0.00224 Item Value Threshold Converged? Maximum Force 0.000628 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.131823 0.001800 NO RMS Displacement 0.038366 0.001200 NO Predicted change in Energy=-1.458815D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.844070 -0.725803 0.076709 2 6 0 0.685891 -1.412150 0.114384 3 6 0 -0.621679 -0.743610 -0.006824 4 6 0 -0.621626 0.743649 0.006816 5 6 0 0.685984 1.412110 -0.114386 6 6 0 1.844118 0.725686 -0.076715 7 1 0 -1.756871 -2.547272 -0.152462 8 1 0 2.810189 -1.220628 0.154700 9 1 0 0.667610 -2.495554 0.222852 10 6 0 -1.745307 -1.467324 -0.141783 11 6 0 -1.745210 1.467431 0.141786 12 1 0 0.667772 2.495514 -0.222847 13 1 0 2.810269 1.220449 -0.154709 14 1 0 -1.756703 2.547380 0.152482 15 1 0 -2.727416 -1.034900 -0.254624 16 1 0 -2.727341 1.035066 0.254642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346800 0.000000 3 C 2.467228 1.473560 0.000000 4 C 2.871207 2.523617 1.487321 0.000000 5 C 2.438924 2.833511 2.523624 1.473558 0.000000 6 C 1.459574 2.438924 2.871214 2.467224 1.346801 7 H 4.041911 2.706805 2.136134 3.484869 4.652493 8 H 1.088266 2.133295 3.468625 3.956970 3.393518 9 H 2.130126 1.088973 2.187310 3.493027 3.922232 10 C 3.671677 2.445279 1.343322 2.484580 3.768695 11 C 4.206832 3.768686 2.484574 1.343324 2.445279 12 H 3.442425 3.922231 3.493032 2.187310 1.088972 13 H 2.185175 3.393519 3.956976 3.468621 2.133295 14 H 4.866726 4.652483 3.484862 2.136132 2.706801 15 H 4.593887 3.453860 2.140182 2.768742 4.202239 16 H 4.902052 4.202225 2.768730 2.140182 3.453858 6 7 8 9 10 6 C 0.000000 7 H 4.866735 0.000000 8 H 2.185173 4.765750 0.000000 9 H 3.442426 2.453904 2.494139 0.000000 10 C 4.206839 1.080063 4.571794 2.648090 0.000000 11 C 3.671676 4.025488 5.289375 4.640422 2.948422 12 H 2.130126 5.595850 4.306066 5.010929 4.640431 13 H 1.088265 5.920683 2.460607 4.306067 5.289381 14 H 4.041907 5.103770 5.920675 5.595839 4.025489 15 H 4.902064 1.799906 5.555817 3.726619 1.079009 16 H 4.593882 3.733723 5.980166 4.898161 2.717259 11 12 13 14 15 11 C 0.000000 12 H 2.648093 0.000000 13 H 4.571794 2.494138 0.000000 14 H 1.080063 2.453903 4.765747 0.000000 15 H 2.717264 4.898176 5.980178 3.733730 0.000000 16 H 1.079008 3.726621 5.555813 1.799908 2.131691 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 1.845071 -0.725948 0.074868 2 6 0 0.686910 -1.412419 0.110798 3 6 0 -0.620677 -0.743605 -0.008713 4 6 0 -0.620662 0.743614 0.008705 5 6 0 0.686931 1.412414 -0.110796 6 6 0 1.845083 0.725925 -0.074868 7 1 0 -1.755823 -2.546921 -0.158935 8 1 0 2.811203 -1.220945 0.151604 9 1 0 0.668656 -2.496095 0.216514 10 6 0 -1.744286 -1.467003 -0.145512 11 6 0 -1.744265 1.467022 0.145511 12 1 0 0.668692 2.496089 -0.216505 13 1 0 2.811221 1.220909 -0.151603 14 1 0 -1.755785 2.546939 0.158951 15 1 0 -2.726406 -1.034319 -0.257256 16 1 0 -2.726385 1.034346 0.257267 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2086201 2.3555612 1.3676434 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 186.6938410510 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: "H:\Transition structures\Exercise_3_xylylene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000057 0.000000 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873112307009E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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 -0.000153798 0.000557873 -0.000302628 2 6 -0.000074965 0.000360933 -0.000240852 3 6 -0.000291816 -0.000012752 -0.000036511 4 6 -0.000296009 0.000013193 0.000037175 5 6 -0.000073760 -0.000362581 0.000240059 6 6 -0.000154672 -0.000557273 0.000302645 7 1 -0.000058736 0.000188775 -0.000010853 8 1 0.000189279 0.000066322 0.000062573 9 1 -0.000018351 -0.000400701 0.000134741 10 6 0.000670532 -0.000542586 0.000179530 11 6 0.000673050 0.000542733 -0.000178060 12 1 -0.000018488 0.000401133 -0.000134834 13 1 0.000189522 -0.000066422 -0.000062454 14 1 -0.000059293 -0.000188612 0.000010218 15 1 -0.000260807 0.000209637 -0.000059852 16 1 -0.000261688 -0.000209671 0.000059105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673050 RMS 0.000278726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000629913 RMS 0.000155208 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.21D-05 DEPred=-1.46D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 6.5069D-01 4.8106D-01 Trust test= 1.51D+00 RLast= 1.60D-01 DXMaxT set to 4.81D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00069 0.01308 0.01492 0.01718 0.01723 Eigenvalues --- 0.01915 0.02029 0.02369 0.02395 0.02600 Eigenvalues --- 0.02600 0.02608 0.02632 0.15971 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16044 0.16226 Eigenvalues --- 0.16582 0.21997 0.22308 0.24307 0.24997 Eigenvalues --- 0.26208 0.32712 0.32753 0.33350 0.33922 Eigenvalues --- 0.34017 0.34221 0.34251 0.34285 0.36048 Eigenvalues --- 0.36150 0.38176 0.51036 0.52673 0.52880 Eigenvalues --- 0.65953 0.78455 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.67321877D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58192 -0.01453 -1.12447 0.55707 Iteration 1 RMS(Cart)= 0.03184724 RMS(Int)= 0.00025454 Iteration 2 RMS(Cart)= 0.00040204 RMS(Int)= 0.00012013 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54508 0.00004 0.00034 -0.00033 0.00007 2.54515 R2 2.75820 -0.00063 -0.00153 0.00011 -0.00131 2.75688 R3 2.05652 0.00014 -0.00031 0.00059 0.00028 2.05680 R4 2.78462 -0.00005 -0.00053 0.00037 -0.00021 2.78441 R5 2.05786 0.00041 -0.00012 0.00097 0.00086 2.05872 R6 2.81063 0.00018 0.00072 -0.00060 0.00000 2.81063 R7 2.53851 -0.00023 0.00043 -0.00025 0.00018 2.53870 R8 2.78462 -0.00005 -0.00053 0.00038 -0.00021 2.78441 R9 2.53851 -0.00023 0.00044 -0.00025 0.00018 2.53870 R10 2.54508 0.00004 0.00034 -0.00033 0.00007 2.54515 R11 2.05786 0.00041 -0.00012 0.00097 0.00086 2.05871 R12 2.05652 0.00014 -0.00031 0.00059 0.00028 2.05680 R13 2.04102 -0.00019 0.00051 -0.00052 -0.00002 2.04101 R14 2.03903 0.00033 -0.00072 0.00097 0.00025 2.03928 R15 2.04102 -0.00019 0.00051 -0.00052 -0.00002 2.04101 R16 2.03903 0.00033 -0.00072 0.00097 0.00025 2.03928 A1 2.10570 0.00008 0.00023 0.00007 0.00019 2.10590 A2 2.12905 0.00010 -0.00015 0.00010 0.00001 2.12906 A3 2.04843 -0.00018 -0.00008 -0.00018 -0.00020 2.04823 A4 2.12889 0.00000 0.00151 0.00017 0.00139 2.13028 A5 2.12261 0.00001 -0.00095 -0.00029 -0.00110 2.12151 A6 2.03160 -0.00001 -0.00053 0.00013 -0.00025 2.03135 A7 2.04080 -0.00007 0.00170 0.00040 0.00161 2.04241 A8 2.10142 -0.00021 -0.00210 -0.00047 -0.00234 2.09908 A9 2.14085 0.00029 0.00047 0.00006 0.00077 2.14162 A10 2.04081 -0.00007 0.00170 0.00040 0.00161 2.04242 A11 2.14084 0.00029 0.00046 0.00007 0.00077 2.14161 A12 2.10142 -0.00021 -0.00210 -0.00047 -0.00234 2.09908 A13 2.12889 0.00000 0.00151 0.00017 0.00139 2.13028 A14 2.03160 -0.00001 -0.00053 0.00013 -0.00025 2.03135 A15 2.12261 0.00001 -0.00095 -0.00029 -0.00110 2.12151 A16 2.10570 0.00008 0.00023 0.00007 0.00019 2.10589 A17 2.04843 -0.00019 -0.00008 -0.00018 -0.00020 2.04823 A18 2.12905 0.00010 -0.00015 0.00010 0.00001 2.12906 A19 2.15154 0.00014 -0.00096 0.00108 0.00011 2.15165 A20 2.16028 -0.00016 0.00128 -0.00115 0.00013 2.16041 A21 1.97136 0.00002 -0.00031 0.00007 -0.00024 1.97112 A22 2.15153 0.00014 -0.00097 0.00108 0.00012 2.15165 A23 2.16028 -0.00016 0.00128 -0.00115 0.00013 2.16041 A24 1.97137 0.00002 -0.00031 0.00006 -0.00024 1.97112 D1 0.00888 0.00003 -0.00137 -0.00025 -0.00162 0.00727 D2 3.13570 0.00010 0.00158 0.00090 0.00250 3.13819 D3 -3.12905 -0.00004 -0.00299 -0.00068 -0.00367 -3.13272 D4 -0.00223 0.00002 -0.00004 0.00047 0.00044 -0.00179 D5 0.05988 -0.00006 -0.01176 -0.00265 -0.01443 0.04545 D6 -3.08521 0.00001 -0.01022 -0.00223 -0.01246 -3.09767 D7 -3.08521 0.00001 -0.01022 -0.00223 -0.01246 -3.09767 D8 0.05288 0.00008 -0.00868 -0.00182 -0.01049 0.04239 D9 -0.13699 0.00003 0.02586 0.00560 0.03148 -0.10550 D10 2.98837 0.00003 0.02941 0.00503 0.03446 3.02283 D11 3.01866 -0.00002 0.02306 0.00451 0.02758 3.04623 D12 -0.13917 -0.00003 0.02661 0.00394 0.03055 -0.10862 D13 0.19414 -0.00008 -0.03691 -0.00800 -0.04490 0.14925 D14 -2.93080 -0.00007 -0.04051 -0.00743 -0.04794 -2.97874 D15 -2.93081 -0.00007 -0.04051 -0.00742 -0.04792 -2.97873 D16 0.22742 -0.00006 -0.04411 -0.00685 -0.05096 0.17647 D17 0.01779 0.00000 -0.00319 -0.00082 -0.00400 0.01379 D18 -3.11926 0.00003 -0.00451 0.00078 -0.00372 -3.12298 D19 -3.14100 -0.00001 0.00058 -0.00142 -0.00085 3.14134 D20 0.00514 0.00002 -0.00074 0.00018 -0.00057 0.00457 D21 -0.13698 0.00003 0.02586 0.00559 0.03148 -0.10550 D22 3.01866 -0.00002 0.02306 0.00450 0.02758 3.04624 D23 2.98837 0.00003 0.02941 0.00504 0.03447 3.02283 D24 -0.13918 -0.00003 0.02661 0.00395 0.03057 -0.10861 D25 -3.14101 -0.00001 0.00058 -0.00139 -0.00082 3.14135 D26 0.00515 0.00002 -0.00074 0.00017 -0.00058 0.00457 D27 0.01779 0.00000 -0.00319 -0.00081 -0.00399 0.01379 D28 -3.11923 0.00003 -0.00452 0.00075 -0.00375 -3.12299 D29 0.00887 0.00003 -0.00137 -0.00024 -0.00161 0.00726 D30 -3.12905 -0.00004 -0.00299 -0.00068 -0.00367 -3.13272 D31 3.13569 0.00010 0.00158 0.00091 0.00250 3.13819 D32 -0.00224 0.00002 -0.00004 0.00047 0.00044 -0.00180 Item Value Threshold Converged? Maximum Force 0.000630 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.109324 0.001800 NO RMS Displacement 0.031849 0.001200 NO Predicted change in Energy=-7.773719D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.845849 -0.727045 0.059784 2 6 0 0.687552 -1.413640 0.089841 3 6 0 -0.621375 -0.743629 -0.004214 4 6 0 -0.621322 0.743668 0.004225 5 6 0 0.687644 1.413598 -0.089839 6 6 0 1.845896 0.726927 -0.059792 7 1 0 -1.758247 -2.548867 -0.115253 8 1 0 2.812319 -1.223841 0.121190 9 1 0 0.670578 -2.499553 0.175595 10 6 0 -1.747434 -1.468892 -0.107943 11 6 0 -1.747339 1.469001 0.107955 12 1 0 0.670740 2.499511 -0.175589 13 1 0 2.812398 1.223660 -0.121207 14 1 0 -1.758081 2.548976 0.115259 15 1 0 -2.732750 -1.037837 -0.196781 16 1 0 -2.732679 1.038005 0.196790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346836 0.000000 3 C 2.468109 1.473449 0.000000 4 C 2.872806 2.524770 1.487321 0.000000 5 C 2.438478 2.832942 2.524775 1.473447 0.000000 6 C 1.458881 2.438479 2.872812 2.468106 1.346836 7 H 4.042175 2.704207 2.136280 3.485349 4.656625 8 H 1.088413 2.133457 3.469378 3.959124 3.393355 9 H 2.129896 1.089426 2.187405 3.495262 3.922180 10 C 3.672894 2.443631 1.343420 2.485183 3.773418 11 C 4.211405 3.773412 2.485177 1.343421 2.443631 12 H 3.441939 3.922179 3.495266 2.187405 1.089425 13 H 2.184542 3.393356 3.959130 3.469375 2.133457 14 H 4.870698 4.656618 3.485344 2.136278 2.704204 15 H 4.596301 3.452803 2.140454 2.769890 4.209521 16 H 4.908878 4.209511 2.769879 2.140454 3.452801 6 7 8 9 10 6 C 0.000000 7 H 4.870703 0.000000 8 H 2.184541 4.764627 0.000000 9 H 3.441940 2.446674 2.493483 0.000000 10 C 4.211409 1.080054 4.572079 2.643755 0.000000 11 C 3.672894 4.024077 5.295474 4.647614 2.945815 12 H 2.129896 5.602654 4.305553 5.011384 4.647619 13 H 1.088412 5.926448 2.459475 4.305554 5.295478 14 H 4.042172 5.103052 5.926444 5.602648 4.024077 15 H 4.908886 1.799865 5.557292 3.722622 1.079142 16 H 4.596298 3.729952 5.989046 4.908862 2.710739 11 12 13 14 15 11 C 0.000000 12 H 2.643757 0.000000 13 H 4.572079 2.493482 0.000000 14 H 1.080054 2.446673 4.764625 0.000000 15 H 2.710744 4.908872 5.989052 3.729957 0.000000 16 H 1.079140 3.722623 5.557290 1.799867 2.112823 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 1.846563 -0.727172 0.057572 2 6 0 0.688286 -1.413888 0.085533 3 6 0 -0.620660 -0.743629 -0.006484 4 6 0 -0.620648 0.743635 0.006487 5 6 0 0.688300 1.413885 -0.085531 6 6 0 1.846571 0.727157 -0.057574 7 1 0 -1.757481 -2.548552 -0.123026 8 1 0 2.813047 -1.224126 0.117466 9 1 0 0.671341 -2.500057 0.167978 10 6 0 -1.746699 -1.468604 -0.112425 11 6 0 -1.746685 1.468617 0.112424 12 1 0 0.671365 2.500053 -0.167972 13 1 0 2.813059 1.224102 -0.117472 14 1 0 -1.757457 2.548565 0.123019 15 1 0 -2.732026 -1.037308 -0.199952 16 1 0 -2.732014 1.037325 0.199943 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2120511 2.3558697 1.3646092 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 186.6832044465 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: "H:\Transition structures\Exercise_3_xylylene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 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) = 0.872988448059E-01 A.U. after 11 cycles NFock= 10 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 -0.000148573 0.000247646 -0.000085984 2 6 0.000046822 0.000213585 -0.000073749 3 6 -0.000201556 0.000007131 -0.000109298 4 6 -0.000205515 -0.000006783 0.000109389 5 6 0.000047951 -0.000214829 0.000074051 6 6 -0.000149280 -0.000247205 0.000085824 7 1 -0.000062402 0.000189091 0.000024049 8 1 0.000130710 0.000037270 0.000007986 9 1 -0.000027794 -0.000230864 0.000056768 10 6 0.000489294 -0.000492099 0.000032281 11 6 0.000491419 0.000492216 -0.000033288 12 1 -0.000027923 0.000231225 -0.000056880 13 1 0.000130925 -0.000037347 -0.000007897 14 1 -0.000062834 -0.000189057 -0.000023669 15 1 -0.000225313 0.000194696 -0.000003149 16 1 -0.000225934 -0.000194675 0.000003566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492216 RMS 0.000192198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289301 RMS 0.000097996 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 1 2 3 4 5 6 7 DE= -1.24D-05 DEPred=-7.77D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 8.0905D-01 3.9931D-01 Trust test= 1.59D+00 RLast= 1.33D-01 DXMaxT set to 4.81D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.01308 0.01491 0.01721 0.01740 Eigenvalues --- 0.01914 0.02043 0.02369 0.02371 0.02600 Eigenvalues --- 0.02600 0.02614 0.02710 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16053 0.16295 Eigenvalues --- 0.16638 0.21998 0.22353 0.24362 0.24998 Eigenvalues --- 0.26092 0.32332 0.32763 0.33350 0.33962 Eigenvalues --- 0.34131 0.34221 0.34251 0.34292 0.36048 Eigenvalues --- 0.36400 0.38665 0.46172 0.52673 0.52891 Eigenvalues --- 0.57578 0.79153 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.26787465D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72459 -0.35016 -0.90126 0.60268 -0.07586 Iteration 1 RMS(Cart)= 0.03231977 RMS(Int)= 0.00025613 Iteration 2 RMS(Cart)= 0.00041888 RMS(Int)= 0.00010255 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54515 -0.00001 0.00020 -0.00030 -0.00005 2.54510 R2 2.75688 -0.00029 -0.00133 0.00019 -0.00103 2.75585 R3 2.05680 0.00010 0.00030 0.00010 0.00040 2.05720 R4 2.78441 0.00001 -0.00021 0.00015 -0.00011 2.78431 R5 2.05872 0.00024 0.00092 0.00003 0.00095 2.05967 R6 2.81063 0.00012 0.00003 0.00004 -0.00003 2.81060 R7 2.53870 -0.00011 0.00012 0.00006 0.00018 2.53887 R8 2.78441 0.00001 -0.00021 0.00015 -0.00011 2.78430 R9 2.53870 -0.00012 0.00012 0.00006 0.00017 2.53887 R10 2.54515 -0.00002 0.00020 -0.00030 -0.00005 2.54510 R11 2.05871 0.00024 0.00092 0.00003 0.00095 2.05966 R12 2.05680 0.00010 0.00030 0.00010 0.00040 2.05720 R13 2.04101 -0.00019 0.00001 -0.00047 -0.00047 2.04054 R14 2.03928 0.00028 0.00022 0.00062 0.00084 2.04012 R15 2.04101 -0.00019 0.00001 -0.00048 -0.00047 2.04054 R16 2.03928 0.00028 0.00022 0.00062 0.00084 2.04012 A1 2.10590 0.00005 0.00016 0.00008 0.00015 2.10604 A2 2.12906 0.00007 0.00008 0.00012 0.00024 2.12930 A3 2.04823 -0.00012 -0.00024 -0.00020 -0.00039 2.04784 A4 2.13028 -0.00001 0.00126 -0.00001 0.00100 2.13129 A5 2.12151 0.00003 -0.00100 0.00017 -0.00071 2.12080 A6 2.03135 -0.00002 -0.00023 -0.00016 -0.00027 2.03108 A7 2.04241 -0.00004 0.00146 0.00008 0.00112 2.04353 A8 2.09908 -0.00008 -0.00226 0.00016 -0.00189 2.09719 A9 2.14162 0.00012 0.00085 -0.00024 0.00082 2.14243 A10 2.04242 -0.00004 0.00146 0.00008 0.00112 2.04353 A11 2.14161 0.00012 0.00085 -0.00023 0.00082 2.14243 A12 2.09908 -0.00008 -0.00226 0.00016 -0.00189 2.09719 A13 2.13028 -0.00001 0.00126 -0.00001 0.00101 2.13129 A14 2.03135 -0.00002 -0.00023 -0.00016 -0.00027 2.03108 A15 2.12151 0.00003 -0.00100 0.00017 -0.00071 2.12080 A16 2.10589 0.00005 0.00016 0.00008 0.00015 2.10604 A17 2.04823 -0.00012 -0.00024 -0.00020 -0.00039 2.04784 A18 2.12906 0.00007 0.00008 0.00012 0.00024 2.12930 A19 2.15165 0.00014 0.00004 0.00088 0.00092 2.15257 A20 2.16041 -0.00016 0.00018 -0.00097 -0.00079 2.15962 A21 1.97112 0.00002 -0.00022 0.00010 -0.00013 1.97099 A22 2.15165 0.00015 0.00004 0.00088 0.00092 2.15257 A23 2.16041 -0.00016 0.00018 -0.00097 -0.00079 2.15962 A24 1.97112 0.00002 -0.00022 0.00010 -0.00013 1.97099 D1 0.00727 0.00001 -0.00215 0.00050 -0.00165 0.00562 D2 3.13819 0.00004 0.00107 0.00075 0.00183 3.14003 D3 -3.13272 -0.00001 -0.00250 -0.00020 -0.00270 -3.13542 D4 -0.00179 0.00001 0.00073 0.00005 0.00078 -0.00102 D5 0.04545 -0.00002 -0.01216 -0.00154 -0.01371 0.03175 D6 -3.09767 0.00000 -0.01182 -0.00087 -0.01270 -3.11037 D7 -3.09767 0.00000 -0.01183 -0.00087 -0.01270 -3.11037 D8 0.04239 0.00002 -0.01149 -0.00020 -0.01169 0.03069 D9 -0.10550 0.00000 0.02879 0.00145 0.03026 -0.07524 D10 3.02283 0.00002 0.03263 0.00244 0.03508 3.05791 D11 3.04623 -0.00002 0.02573 0.00121 0.02695 3.07319 D12 -0.10862 0.00000 0.02957 0.00220 0.03178 -0.07685 D13 0.14925 -0.00001 -0.04072 -0.00236 -0.04307 0.10618 D14 -2.97874 -0.00003 -0.04463 -0.00336 -0.04799 -3.02673 D15 -2.97873 -0.00003 -0.04463 -0.00338 -0.04800 -3.02674 D16 0.17647 -0.00005 -0.04854 -0.00438 -0.05293 0.12354 D17 0.01379 0.00001 -0.00402 0.00059 -0.00342 0.01037 D18 -3.12298 -0.00002 -0.00419 -0.00220 -0.00639 -3.12936 D19 3.14134 0.00003 0.00006 0.00164 0.00169 -3.14016 D20 0.00457 0.00000 -0.00012 -0.00115 -0.00128 0.00329 D21 -0.10550 0.00000 0.02879 0.00146 0.03026 -0.07524 D22 3.04624 -0.00002 0.02573 0.00122 0.02695 3.07319 D23 3.02283 0.00002 0.03264 0.00243 0.03508 3.05791 D24 -0.10861 0.00000 0.02958 0.00219 0.03177 -0.07685 D25 3.14135 0.00003 0.00006 0.00161 0.00167 -3.14017 D26 0.00457 0.00000 -0.00012 -0.00114 -0.00127 0.00330 D27 0.01379 0.00001 -0.00402 0.00058 -0.00343 0.01036 D28 -3.12299 -0.00002 -0.00420 -0.00217 -0.00637 -3.12935 D29 0.00726 0.00001 -0.00215 0.00050 -0.00165 0.00561 D30 -3.13272 -0.00001 -0.00250 -0.00020 -0.00270 -3.13543 D31 3.13819 0.00004 0.00108 0.00075 0.00183 3.14002 D32 -0.00180 0.00002 0.00073 0.00005 0.00078 -0.00102 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.112721 0.001800 NO RMS Displacement 0.032323 0.001200 NO Predicted change in Energy=-4.676189D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.847197 -0.727960 0.042962 2 6 0 0.688872 -1.414759 0.065087 3 6 0 -0.621057 -0.743629 -0.002379 4 6 0 -0.621008 0.743668 0.002378 5 6 0 0.688963 1.414715 -0.065088 6 6 0 1.847244 0.727841 -0.042969 7 1 0 -1.759883 -2.549963 -0.077287 8 1 0 2.814153 -1.226098 0.087230 9 1 0 0.672781 -2.502774 0.127595 10 6 0 -1.748843 -1.470218 -0.074449 11 6 0 -1.748748 1.470328 0.074455 12 1 0 0.672943 2.502731 -0.127591 13 1 0 2.814232 1.225917 -0.087240 14 1 0 -1.759718 2.550074 0.077303 15 1 0 -2.736723 -1.039325 -0.137131 16 1 0 -2.736654 1.039495 0.137147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346810 0.000000 3 C 2.468720 1.473391 0.000000 4 C 2.873912 2.525574 1.487304 0.000000 5 C 2.438081 2.832466 2.525576 1.473391 0.000000 6 C 1.458336 2.438081 2.873914 2.468719 1.346811 7 H 4.042917 2.702843 2.136675 3.485884 4.660007 8 H 1.088625 2.133753 3.470083 3.960746 3.393159 9 H 2.129877 1.089928 2.187579 3.496992 3.922258 10 C 3.673722 2.442335 1.343513 2.485801 3.777012 11 C 4.214770 3.777010 2.485798 1.343513 2.442335 12 H 3.441704 3.922257 3.496993 2.187579 1.089928 13 H 2.183975 3.393159 3.960748 3.470082 2.133753 14 H 4.874066 4.660004 3.485882 2.136674 2.702842 15 H 4.598010 3.452034 2.140475 2.770338 4.214596 16 H 4.913701 4.214591 2.770333 2.140475 3.452034 6 7 8 9 10 6 C 0.000000 7 H 4.874069 0.000000 8 H 2.183974 4.764608 0.000000 9 H 3.441704 2.441733 2.493392 0.000000 10 C 4.214771 1.079805 4.572381 2.640314 0.000000 11 C 3.673722 4.023169 5.300089 4.653189 2.944314 12 H 2.129877 5.608109 4.305240 5.012005 4.653192 13 H 1.088625 5.931264 2.458214 4.305241 5.300090 14 H 4.042916 5.102380 5.931262 5.608106 4.023170 15 H 4.913704 1.799952 5.558547 3.719742 1.079586 16 H 4.598009 3.726161 5.995570 4.916504 2.705403 11 12 13 14 15 11 C 0.000000 12 H 2.640316 0.000000 13 H 4.572381 2.493392 0.000000 14 H 1.079805 2.441733 4.764608 0.000000 15 H 2.705405 4.916509 5.995574 3.726164 0.000000 16 H 1.079585 3.719744 5.558546 1.799953 2.096836 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 1.847632 -0.728046 0.040482 2 6 0 0.689328 -1.414951 0.060260 3 6 0 -0.620621 -0.743634 -0.004917 4 6 0 -0.620617 0.743637 0.004914 5 6 0 0.689334 1.414950 -0.060259 6 6 0 1.847635 0.728040 -0.040482 7 1 0 -1.759392 -2.549737 -0.085991 8 1 0 2.814604 -1.226303 0.083051 9 1 0 0.673270 -2.503174 0.119056 10 6 0 -1.748385 -1.470008 -0.079469 11 6 0 -1.748379 1.470013 0.079468 12 1 0 0.673281 2.503172 -0.119049 13 1 0 2.814608 1.226293 -0.083051 14 1 0 -1.759382 2.549743 0.086000 15 1 0 -2.736278 -1.038933 -0.140682 16 1 0 -2.736272 1.038939 0.140687 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2144297 2.3561618 1.3623444 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 186.6742913085 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: "H:\Transition structures\Exercise_3_xylylene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 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) = 0.872928515366E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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 -0.000053066 -0.000017140 0.000022710 2 6 0.000103916 0.000001051 -0.000035889 3 6 -0.000127794 -0.000066965 0.000030638 4 6 -0.000129352 0.000066991 -0.000030453 5 6 0.000104435 -0.000001451 0.000035566 6 6 -0.000053396 0.000017330 -0.000022631 7 1 -0.000022229 0.000110072 -0.000033815 8 1 0.000030062 0.000019187 -0.000006398 9 1 -0.000027128 -0.000018005 0.000003820 10 6 0.000180763 -0.000192977 0.000092013 11 6 0.000181881 0.000193018 -0.000091008 12 1 -0.000027183 0.000018140 -0.000003904 13 1 0.000030142 -0.000019202 0.000006409 14 1 -0.000022501 -0.000110119 0.000033389 15 1 -0.000084124 0.000097672 -0.000029750 16 1 -0.000084424 -0.000097604 0.000029304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193018 RMS 0.000079025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117908 RMS 0.000041603 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 3 4 5 6 7 8 DE= -5.99D-06 DEPred=-4.68D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 8.0905D-01 4.0070D-01 Trust test= 1.28D+00 RLast= 1.34D-01 DXMaxT set to 4.81D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.01307 0.01486 0.01720 0.01749 Eigenvalues --- 0.01913 0.02040 0.02369 0.02372 0.02600 Eigenvalues --- 0.02600 0.02612 0.02871 0.15410 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16019 0.16118 Eigenvalues --- 0.16304 0.21999 0.22360 0.24402 0.24999 Eigenvalues --- 0.26379 0.31607 0.32770 0.33350 0.33776 Eigenvalues --- 0.33984 0.34221 0.34251 0.34320 0.35726 Eigenvalues --- 0.36048 0.38376 0.41247 0.52673 0.52899 Eigenvalues --- 0.55690 0.79713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.98329420D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01248 0.31155 -0.32760 0.03895 -0.03539 Iteration 1 RMS(Cart)= 0.01206487 RMS(Int)= 0.00007485 Iteration 2 RMS(Cart)= 0.00005711 RMS(Int)= 0.00006763 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54510 -0.00001 0.00001 -0.00004 0.00001 2.54511 R2 2.75585 0.00001 -0.00042 0.00014 -0.00021 2.75565 R3 2.05720 0.00002 0.00008 0.00003 0.00011 2.05732 R4 2.78431 0.00005 -0.00008 0.00016 0.00005 2.78436 R5 2.05967 0.00002 0.00026 -0.00002 0.00024 2.05990 R6 2.81060 0.00006 -0.00001 0.00017 0.00009 2.81069 R7 2.53887 -0.00007 0.00008 -0.00009 -0.00001 2.53886 R8 2.78430 0.00005 -0.00008 0.00016 0.00005 2.78436 R9 2.53887 -0.00007 0.00008 -0.00009 -0.00001 2.53886 R10 2.54510 -0.00001 0.00001 -0.00004 0.00001 2.54512 R11 2.05966 0.00002 0.00026 -0.00002 0.00024 2.05990 R12 2.05720 0.00002 0.00008 0.00003 0.00011 2.05732 R13 2.04054 -0.00011 0.00000 -0.00032 -0.00032 2.04022 R14 2.04012 0.00012 0.00007 0.00035 0.00042 2.04054 R15 2.04054 -0.00011 0.00000 -0.00032 -0.00032 2.04022 R16 2.04012 0.00012 0.00007 0.00035 0.00042 2.04054 A1 2.10604 0.00002 0.00006 0.00007 0.00007 2.10611 A2 2.12930 0.00002 -0.00002 0.00014 0.00015 2.12945 A3 2.04784 -0.00004 -0.00004 -0.00020 -0.00022 2.04763 A4 2.13129 -0.00002 0.00049 -0.00006 0.00027 2.13155 A5 2.12080 0.00004 -0.00038 0.00023 -0.00007 2.12072 A6 2.03108 -0.00002 -0.00009 -0.00017 -0.00019 2.03089 A7 2.04353 0.00000 0.00058 0.00005 0.00035 2.04389 A8 2.09719 0.00005 -0.00080 0.00022 -0.00044 2.09675 A9 2.14243 -0.00004 0.00023 -0.00028 0.00009 2.14252 A10 2.04353 0.00000 0.00058 0.00005 0.00035 2.04389 A11 2.14243 -0.00004 0.00023 -0.00028 0.00009 2.14252 A12 2.09719 0.00005 -0.00080 0.00022 -0.00044 2.09675 A13 2.13129 -0.00002 0.00049 -0.00006 0.00027 2.13155 A14 2.03108 -0.00002 -0.00009 -0.00017 -0.00019 2.03089 A15 2.12080 0.00004 -0.00038 0.00023 -0.00007 2.12072 A16 2.10604 0.00002 0.00006 0.00007 0.00007 2.10611 A17 2.04784 -0.00004 -0.00004 -0.00020 -0.00022 2.04763 A18 2.12930 0.00002 -0.00002 0.00014 0.00015 2.12945 A19 2.15257 0.00007 0.00002 0.00048 0.00049 2.15306 A20 2.15962 -0.00009 0.00007 -0.00060 -0.00054 2.15909 A21 1.97099 0.00002 -0.00009 0.00013 0.00004 1.97103 A22 2.15257 0.00007 0.00002 0.00048 0.00050 2.15306 A23 2.15962 -0.00009 0.00007 -0.00060 -0.00054 2.15909 A24 1.97099 0.00002 -0.00009 0.00013 0.00004 1.97103 D1 0.00562 -0.00001 -0.00056 -0.00051 -0.00107 0.00455 D2 3.14003 0.00000 0.00082 -0.00050 0.00032 3.14035 D3 -3.13542 0.00000 -0.00126 0.00031 -0.00095 -3.13638 D4 -0.00102 0.00001 0.00012 0.00032 0.00044 -0.00058 D5 0.03175 0.00000 -0.00505 0.00014 -0.00491 0.02684 D6 -3.11037 0.00000 -0.00438 -0.00064 -0.00502 -3.11539 D7 -3.11037 0.00000 -0.00438 -0.00064 -0.00502 -3.11539 D8 0.03069 0.00000 -0.00371 -0.00142 -0.00513 0.02556 D9 -0.07524 0.00001 0.01100 0.00120 0.01221 -0.06304 D10 3.05791 0.00000 0.01202 0.00124 0.01327 3.07118 D11 3.07319 0.00001 0.00969 0.00119 0.01088 3.08407 D12 -0.07685 0.00000 0.01071 0.00123 0.01194 -0.06490 D13 0.10618 -0.00002 -0.01569 -0.00147 -0.01715 0.08903 D14 -3.02673 -0.00001 -0.01673 -0.00152 -0.01825 -3.04498 D15 -3.02674 -0.00001 -0.01673 -0.00152 -0.01824 -3.04498 D16 0.12354 0.00000 -0.01777 -0.00157 -0.01934 0.10420 D17 0.01037 -0.00002 -0.00138 -0.00073 -0.00210 0.00826 D18 -3.12936 0.00003 -0.00134 0.00022 -0.00112 -3.13048 D19 -3.14016 -0.00003 -0.00029 -0.00068 -0.00098 -3.14114 D20 0.00329 0.00002 -0.00026 0.00027 0.00001 0.00330 D21 -0.07524 0.00001 0.01100 0.00120 0.01220 -0.06303 D22 3.07319 0.00001 0.00969 0.00118 0.01088 3.08407 D23 3.05791 0.00000 0.01202 0.00124 0.01327 3.07118 D24 -0.07685 0.00000 0.01072 0.00123 0.01195 -0.06490 D25 -3.14017 -0.00003 -0.00028 -0.00067 -0.00096 -3.14113 D26 0.00330 0.00002 -0.00026 0.00027 0.00000 0.00330 D27 0.01036 -0.00002 -0.00137 -0.00073 -0.00210 0.00827 D28 -3.12935 0.00003 -0.00135 0.00022 -0.00113 -3.13049 D29 0.00561 -0.00001 -0.00056 -0.00051 -0.00107 0.00455 D30 -3.13543 0.00000 -0.00126 0.00031 -0.00095 -3.13638 D31 3.14002 0.00000 0.00082 -0.00050 0.00033 3.14035 D32 -0.00102 0.00001 0.00012 0.00032 0.00044 -0.00058 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.041599 0.001800 NO RMS Displacement 0.012065 0.001200 NO Predicted change in Energy=-1.084140D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.847650 -0.728243 0.036795 2 6 0 0.689324 -1.415142 0.055948 3 6 0 -0.620940 -0.743656 -0.001266 4 6 0 -0.620892 0.743695 0.001274 5 6 0 0.689415 1.415097 -0.055948 6 6 0 1.847697 0.728124 -0.036802 7 1 0 -1.760698 -2.550042 -0.063368 8 1 0 2.814802 -1.226682 0.074358 9 1 0 0.673377 -2.503759 0.109589 10 6 0 -1.749277 -1.470468 -0.061343 11 6 0 -1.749182 1.470578 0.061354 12 1 0 0.673538 2.503715 -0.109588 13 1 0 2.814881 1.226500 -0.074370 14 1 0 -1.760535 2.550153 0.063376 15 1 0 -2.737739 -1.039154 -0.115121 16 1 0 -2.737671 1.039327 0.115134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346817 0.000000 3 C 2.468932 1.473418 0.000000 4 C 2.874294 2.525912 1.487352 0.000000 5 C 2.438035 2.832450 2.525913 1.473418 0.000000 6 C 1.458225 2.438035 2.874294 2.468932 1.346817 7 H 4.043410 2.702748 2.136805 3.485977 4.661055 8 H 1.088685 2.133896 3.470355 3.961278 3.393118 9 H 2.129947 1.090054 2.187581 3.497545 3.922384 10 C 3.674018 2.442047 1.343506 2.485897 3.778059 11 C 4.215759 3.778059 2.485897 1.343506 2.442047 12 H 3.441732 3.922384 3.497545 2.187581 1.090054 13 H 2.183784 3.393118 3.961278 3.470354 2.133896 14 H 4.875201 4.661055 3.485976 2.136804 2.702747 15 H 4.598427 3.451868 2.140354 2.770043 4.215713 16 H 4.914836 4.215711 2.770041 2.140354 3.451868 6 7 8 9 10 6 C 0.000000 7 H 4.875201 0.000000 8 H 2.183784 4.765025 0.000000 9 H 3.441732 2.440652 2.493566 0.000000 10 C 4.215759 1.079636 4.572599 2.639349 0.000000 11 C 3.674018 4.022570 5.301447 4.654727 2.943604 12 H 2.129947 5.609643 4.305196 5.012269 4.654727 13 H 1.088685 5.932817 2.457686 4.305196 5.301447 14 H 4.043409 5.101769 5.932816 5.609643 4.022570 15 H 4.914837 1.800018 5.558937 3.719042 1.079806 16 H 4.598427 3.724232 5.997201 4.918205 2.703172 11 12 13 14 15 11 C 0.000000 12 H 2.639349 0.000000 13 H 4.572600 2.493566 0.000000 14 H 1.079636 2.440652 4.765024 0.000000 15 H 2.703173 4.918207 5.997202 3.724233 0.000000 16 H 1.079806 3.719043 5.558937 1.800019 2.091196 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 1.847982 -0.728315 0.034100 2 6 0 0.689678 -1.415317 0.050707 3 6 0 -0.620608 -0.743665 -0.004024 4 6 0 -0.620607 0.743666 0.004025 5 6 0 0.689679 1.415317 -0.050706 6 6 0 1.847982 0.728314 -0.034101 7 1 0 -1.760309 -2.549845 -0.072818 8 1 0 2.815150 -1.226859 0.069819 9 1 0 0.673765 -2.504126 0.100315 10 6 0 -1.748921 -1.470285 -0.066795 11 6 0 -1.748921 1.470286 0.066794 12 1 0 0.673767 2.504126 -0.100313 13 1 0 2.815151 1.226857 -0.069821 14 1 0 -1.760307 2.549845 0.072816 15 1 0 -2.737397 -1.038807 -0.118978 16 1 0 -2.737396 1.038807 0.118974 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2152825 2.3561166 1.3616787 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 186.6713312902 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: "H:\Transition structures\Exercise_3_xylylene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 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) = 0.872917078851E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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 -0.000050325 -0.000079283 0.000000288 2 6 0.000102332 -0.000020362 0.000010114 3 6 -0.000034305 -0.000053375 0.000002544 4 6 -0.000034814 0.000053293 -0.000002568 5 6 0.000102550 0.000020318 -0.000010030 6 6 -0.000050426 0.000079327 -0.000000326 7 1 -0.000009137 0.000048017 0.000006256 8 1 -0.000004745 0.000007352 -0.000001134 9 1 -0.000015802 0.000038448 -0.000006026 10 6 0.000038143 -0.000065866 -0.000017382 11 6 0.000038503 0.000065898 0.000017108 12 1 -0.000015820 -0.000038416 0.000006007 13 1 -0.000004720 -0.000007348 0.000001164 14 1 -0.000009247 -0.000048057 -0.000006145 15 1 -0.000026048 0.000040266 0.000012091 16 1 -0.000026140 -0.000040213 -0.000011960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102550 RMS 0.000039107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060272 RMS 0.000024959 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 3 4 5 6 7 8 9 DE= -1.14D-06 DEPred=-1.08D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.13D-02 DXNew= 8.0905D-01 1.5380D-01 Trust test= 1.05D+00 RLast= 5.13D-02 DXMaxT set to 4.81D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.01307 0.01490 0.01720 0.01771 Eigenvalues --- 0.01913 0.02045 0.02355 0.02369 0.02600 Eigenvalues --- 0.02600 0.02610 0.03564 0.13839 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16021 0.16127 Eigenvalues --- 0.16315 0.21999 0.22318 0.24414 0.24999 Eigenvalues --- 0.26212 0.32145 0.32772 0.32999 0.33350 Eigenvalues --- 0.34020 0.34221 0.34251 0.34284 0.35262 Eigenvalues --- 0.36048 0.37744 0.43059 0.52673 0.52901 Eigenvalues --- 0.57088 0.77253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.00264258D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34565 -0.17090 -0.27248 0.18845 -0.09071 Iteration 1 RMS(Cart)= 0.01095045 RMS(Int)= 0.00004715 Iteration 2 RMS(Cart)= 0.00004752 RMS(Int)= 0.00003881 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54511 -0.00005 0.00001 -0.00011 -0.00008 2.54504 R2 2.75565 0.00006 -0.00019 0.00017 0.00002 2.75566 R3 2.05732 -0.00001 0.00006 -0.00004 0.00002 2.05734 R4 2.78436 0.00003 -0.00003 0.00009 0.00004 2.78440 R5 2.05990 -0.00004 0.00015 -0.00015 0.00000 2.05991 R6 2.81069 0.00002 0.00001 0.00010 0.00008 2.81077 R7 2.53886 -0.00001 0.00006 -0.00001 0.00005 2.53891 R8 2.78436 0.00003 -0.00003 0.00009 0.00004 2.78440 R9 2.53886 -0.00001 0.00006 -0.00001 0.00005 2.53891 R10 2.54512 -0.00005 0.00001 -0.00011 -0.00008 2.54504 R11 2.05990 -0.00004 0.00015 -0.00015 0.00000 2.05991 R12 2.05732 -0.00001 0.00006 -0.00004 0.00002 2.05734 R13 2.04022 -0.00005 -0.00013 -0.00010 -0.00022 2.03999 R14 2.04054 0.00004 0.00018 0.00006 0.00024 2.04078 R15 2.04022 -0.00005 -0.00013 -0.00010 -0.00022 2.03999 R16 2.04054 0.00004 0.00018 0.00006 0.00024 2.04078 A1 2.10611 0.00001 0.00004 0.00004 0.00005 2.10616 A2 2.12945 0.00000 0.00003 -0.00002 0.00004 2.12948 A3 2.04763 -0.00001 -0.00007 -0.00003 -0.00008 2.04754 A4 2.13155 -0.00001 0.00031 -0.00003 0.00019 2.13174 A5 2.12072 0.00002 -0.00017 0.00010 -0.00003 2.12070 A6 2.03089 -0.00001 -0.00013 -0.00007 -0.00016 2.03073 A7 2.04389 0.00000 0.00039 0.00003 0.00027 2.04415 A8 2.09675 0.00006 -0.00048 0.00022 -0.00019 2.09657 A9 2.14252 -0.00006 0.00010 -0.00025 -0.00007 2.14245 A10 2.04389 0.00000 0.00039 0.00003 0.00027 2.04415 A11 2.14252 -0.00006 0.00011 -0.00025 -0.00007 2.14245 A12 2.09675 0.00006 -0.00048 0.00022 -0.00019 2.09657 A13 2.13155 -0.00001 0.00031 -0.00003 0.00019 2.13174 A14 2.03089 -0.00001 -0.00013 -0.00007 -0.00016 2.03073 A15 2.12072 0.00002 -0.00017 0.00010 -0.00003 2.12070 A16 2.10611 0.00001 0.00004 0.00004 0.00005 2.10616 A17 2.04763 -0.00001 -0.00008 -0.00003 -0.00008 2.04754 A18 2.12945 0.00000 0.00003 -0.00002 0.00004 2.12948 A19 2.15306 0.00003 0.00020 0.00015 0.00034 2.15341 A20 2.15909 -0.00004 -0.00017 -0.00022 -0.00039 2.15870 A21 1.97103 0.00001 -0.00002 0.00007 0.00004 1.97108 A22 2.15306 0.00003 0.00020 0.00015 0.00035 2.15341 A23 2.15909 -0.00004 -0.00017 -0.00022 -0.00039 2.15870 A24 1.97103 0.00001 -0.00003 0.00007 0.00004 1.97108 D1 0.00455 0.00000 -0.00080 0.00020 -0.00060 0.00395 D2 3.14035 0.00000 0.00004 0.00040 0.00044 3.14078 D3 -3.13638 0.00000 -0.00060 -0.00034 -0.00094 -3.13732 D4 -0.00058 0.00000 0.00024 -0.00015 0.00010 -0.00048 D5 0.02684 0.00000 -0.00399 -0.00074 -0.00472 0.02211 D6 -3.11539 0.00000 -0.00418 -0.00022 -0.00440 -3.11979 D7 -3.11539 0.00000 -0.00418 -0.00022 -0.00440 -3.11979 D8 0.02556 0.00000 -0.00438 0.00030 -0.00408 0.02149 D9 -0.06304 0.00000 0.00972 0.00079 0.01052 -0.05252 D10 3.07118 0.00000 0.01112 0.00064 0.01176 3.08294 D11 3.08407 0.00000 0.00892 0.00061 0.00953 3.09360 D12 -0.06490 0.00000 0.01032 0.00045 0.01077 -0.05413 D13 0.08903 0.00000 -0.01369 -0.00125 -0.01494 0.07409 D14 -3.04498 0.00000 -0.01512 -0.00109 -0.01621 -3.06119 D15 -3.04498 0.00000 -0.01512 -0.00109 -0.01621 -3.06119 D16 0.10420 -0.00001 -0.01655 -0.00093 -0.01749 0.08671 D17 0.00826 0.00000 -0.00138 0.00018 -0.00120 0.00706 D18 -3.13048 -0.00001 -0.00177 -0.00028 -0.00205 -3.13253 D19 -3.14114 0.00001 0.00010 0.00001 0.00011 -3.14103 D20 0.00330 -0.00001 -0.00028 -0.00045 -0.00074 0.00257 D21 -0.06303 0.00000 0.00972 0.00079 0.01052 -0.05252 D22 3.08407 0.00000 0.00892 0.00061 0.00953 3.09360 D23 3.07118 0.00000 0.01112 0.00063 0.01176 3.08294 D24 -0.06490 0.00000 0.01032 0.00045 0.01077 -0.05413 D25 -3.14113 0.00001 0.00010 0.00001 0.00011 -3.14103 D26 0.00330 -0.00001 -0.00028 -0.00045 -0.00074 0.00257 D27 0.00827 0.00000 -0.00138 0.00018 -0.00120 0.00706 D28 -3.13049 -0.00001 -0.00176 -0.00028 -0.00205 -3.13253 D29 0.00455 0.00000 -0.00080 0.00020 -0.00060 0.00395 D30 -3.13638 0.00000 -0.00060 -0.00034 -0.00094 -3.13732 D31 3.14035 0.00000 0.00004 0.00040 0.00044 3.14078 D32 -0.00058 0.00000 0.00024 -0.00015 0.00010 -0.00048 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.038327 0.001800 NO RMS Displacement 0.010950 0.001200 NO Predicted change in Energy=-5.180231D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848037 -0.728512 0.031125 2 6 0 0.689746 -1.415457 0.047665 3 6 0 -0.620759 -0.743678 -0.000472 4 6 0 -0.620712 0.743716 0.000478 5 6 0 0.689836 1.415411 -0.047665 6 6 0 1.848084 0.728392 -0.031131 7 1 0 -1.761520 -2.549945 -0.050601 8 1 0 2.815264 -1.227237 0.062835 9 1 0 0.673872 -2.504443 0.093271 10 6 0 -1.749644 -1.470493 -0.049908 11 6 0 -1.749550 1.470604 0.049918 12 1 0 0.674032 2.504398 -0.093271 13 1 0 2.815343 1.227055 -0.062846 14 1 0 -1.761357 2.550057 0.050611 15 1 0 -2.738495 -1.038735 -0.094839 16 1 0 -2.738428 1.038909 0.094853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346776 0.000000 3 C 2.469045 1.473440 0.000000 4 C 2.874564 2.526174 1.487395 0.000000 5 C 2.438041 2.832472 2.526173 1.473440 0.000000 6 C 1.458234 2.438041 2.874564 2.469046 1.346776 7 H 4.043910 2.702855 2.136925 3.486009 4.661889 8 H 1.088697 2.133890 3.470461 3.961626 3.393117 9 H 2.129896 1.090056 2.187499 3.497870 3.922419 10 C 3.674291 2.441960 1.343535 2.485910 3.778824 11 C 4.216527 3.778824 2.485910 1.343534 2.441961 12 H 3.441725 3.922419 3.497870 2.187499 1.090056 13 H 2.183747 3.393117 3.961625 3.470461 2.133890 14 H 4.876179 4.661889 3.486009 2.136925 2.702855 15 H 4.598737 3.451819 2.140273 2.769697 4.216457 16 H 4.915638 4.216457 2.769697 2.140272 3.451819 6 7 8 9 10 6 C 0.000000 7 H 4.876179 0.000000 8 H 2.183748 4.765436 0.000000 9 H 3.441725 2.440063 2.493540 0.000000 10 C 4.216526 1.079518 4.572775 2.638747 0.000000 11 C 3.674291 4.021823 5.302456 4.655733 2.942790 12 H 2.129896 5.610715 4.305153 5.012313 4.655733 13 H 1.088697 5.934101 2.457508 4.305153 5.302456 14 H 4.043910 5.101006 5.934101 5.610715 4.021823 15 H 4.915638 1.800053 5.559194 3.718593 1.079935 16 H 4.598737 3.722281 5.998328 4.919262 2.701064 11 12 13 14 15 11 C 0.000000 12 H 2.638747 0.000000 13 H 4.572776 2.493540 0.000000 14 H 1.079518 2.440063 4.765437 0.000000 15 H 2.701064 4.919262 5.998328 3.722281 0.000000 16 H 1.079935 3.718593 5.559194 1.800054 2.086285 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 1.848258 -0.728567 0.028303 2 6 0 0.689989 -1.415608 0.042176 3 6 0 -0.620538 -0.743690 -0.003358 4 6 0 -0.620538 0.743690 0.003359 5 6 0 0.689988 1.415608 -0.042176 6 6 0 1.848258 0.728568 -0.028304 7 1 0 -1.761241 -2.549786 -0.060494 8 1 0 2.815501 -1.227380 0.058081 9 1 0 0.674150 -2.504763 0.083560 10 6 0 -1.749399 -1.470344 -0.055615 11 6 0 -1.749400 1.470344 0.055614 12 1 0 0.674149 2.504763 -0.083559 13 1 0 2.815501 1.227381 -0.058082 14 1 0 -1.761242 2.549785 0.060493 15 1 0 -2.738263 -1.038447 -0.098874 16 1 0 -2.738264 1.038446 0.098873 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2161329 2.3559850 1.3611854 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 186.6697363966 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: "H:\Transition structures\Exercise_3_xylylene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 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) = 0.872911426259E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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 -0.000014419 -0.000035667 0.000023930 2 6 0.000040632 -0.000020563 0.000008540 3 6 -0.000007170 -0.000050866 -0.000000540 4 6 -0.000007060 0.000050802 0.000000496 5 6 0.000040606 0.000020668 -0.000008453 6 6 -0.000014384 0.000035630 -0.000023937 7 1 0.000003940 0.000005958 -0.000003466 8 1 -0.000009488 0.000003660 -0.000006106 9 1 -0.000008769 0.000031364 -0.000010037 10 6 -0.000009867 0.000021274 0.000007361 11 6 -0.000009886 -0.000021270 -0.000007474 12 1 -0.000008771 -0.000031385 0.000010015 13 1 -0.000009493 -0.000003656 0.000006100 14 1 0.000003922 -0.000005973 0.000003511 15 1 0.000005100 0.000004390 0.000002139 16 1 0.000005107 -0.000004367 -0.000002080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050866 RMS 0.000019207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037964 RMS 0.000012520 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -5.65D-07 DEPred=-5.18D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.54D-02 DXMaxT set to 4.81D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00012 0.01307 0.01498 0.01720 0.01773 Eigenvalues --- 0.01913 0.02044 0.02369 0.02439 0.02600 Eigenvalues --- 0.02600 0.02612 0.03792 0.14065 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16024 0.16235 Eigenvalues --- 0.16359 0.22000 0.22221 0.24423 0.24892 Eigenvalues --- 0.25000 0.32455 0.32774 0.33350 0.33425 Eigenvalues --- 0.34118 0.34221 0.34249 0.34252 0.35835 Eigenvalues --- 0.36048 0.38041 0.43525 0.52673 0.52903 Eigenvalues --- 0.56791 0.77109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.05847112D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.65402 -0.62025 -0.09490 0.16997 -0.10884 Iteration 1 RMS(Cart)= 0.01041540 RMS(Int)= 0.00003788 Iteration 2 RMS(Cart)= 0.00004279 RMS(Int)= 0.00002918 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54504 -0.00002 -0.00004 0.00000 -0.00003 2.54501 R2 2.75566 0.00003 -0.00008 0.00001 -0.00003 2.75563 R3 2.05734 -0.00001 0.00002 -0.00002 0.00000 2.05734 R4 2.78440 0.00000 0.00001 -0.00003 -0.00003 2.78437 R5 2.05991 -0.00003 0.00005 -0.00005 -0.00001 2.05990 R6 2.81077 0.00001 0.00006 0.00004 0.00006 2.81083 R7 2.53891 -0.00002 0.00004 0.00000 0.00005 2.53896 R8 2.78440 0.00000 0.00001 -0.00003 -0.00003 2.78437 R9 2.53891 -0.00002 0.00004 0.00000 0.00005 2.53896 R10 2.54504 -0.00002 -0.00004 0.00000 -0.00003 2.54501 R11 2.05991 -0.00003 0.00005 -0.00005 -0.00001 2.05990 R12 2.05734 -0.00001 0.00002 -0.00002 0.00000 2.05734 R13 2.03999 -0.00001 -0.00013 0.00003 -0.00010 2.03989 R14 2.04078 0.00000 0.00015 -0.00003 0.00012 2.04090 R15 2.03999 -0.00001 -0.00013 0.00003 -0.00010 2.03989 R16 2.04078 0.00000 0.00015 -0.00003 0.00012 2.04090 A1 2.10616 0.00000 0.00005 0.00001 0.00003 2.10618 A2 2.12948 0.00000 0.00002 -0.00001 0.00002 2.12950 A3 2.04754 0.00000 -0.00006 0.00000 -0.00004 2.04750 A4 2.13174 -0.00001 0.00022 0.00000 0.00016 2.13190 A5 2.12070 0.00001 -0.00010 0.00003 -0.00003 2.12067 A6 2.03073 -0.00001 -0.00012 -0.00004 -0.00013 2.03061 A7 2.04415 0.00000 0.00029 0.00003 0.00021 2.04436 A8 2.09657 0.00004 -0.00028 0.00004 -0.00018 2.09639 A9 2.14245 -0.00004 -0.00001 -0.00007 -0.00002 2.14243 A10 2.04415 0.00000 0.00029 0.00003 0.00021 2.04436 A11 2.14245 -0.00004 -0.00001 -0.00007 -0.00002 2.14243 A12 2.09657 0.00004 -0.00028 0.00004 -0.00018 2.09639 A13 2.13174 -0.00001 0.00022 0.00000 0.00016 2.13190 A14 2.03073 -0.00001 -0.00012 -0.00004 -0.00013 2.03061 A15 2.12070 0.00001 -0.00010 0.00003 -0.00003 2.12067 A16 2.10616 0.00000 0.00005 0.00001 0.00003 2.10618 A17 2.04754 0.00000 -0.00006 0.00000 -0.00004 2.04750 A18 2.12948 0.00000 0.00002 -0.00001 0.00002 2.12950 A19 2.15341 0.00000 0.00020 -0.00008 0.00012 2.15353 A20 2.15870 -0.00001 -0.00021 0.00006 -0.00015 2.15855 A21 1.97108 0.00001 0.00001 0.00002 0.00003 1.97110 A22 2.15341 0.00000 0.00020 -0.00008 0.00012 2.15353 A23 2.15870 -0.00001 -0.00021 0.00006 -0.00015 2.15855 A24 1.97108 0.00001 0.00001 0.00002 0.00003 1.97110 D1 0.00395 0.00000 -0.00050 -0.00034 -0.00085 0.00310 D2 3.14078 -0.00001 0.00046 -0.00050 -0.00005 3.14074 D3 -3.13732 0.00000 -0.00088 0.00022 -0.00066 -3.13798 D4 -0.00048 0.00000 0.00008 0.00006 0.00014 -0.00034 D5 0.02211 0.00000 -0.00399 -0.00011 -0.00410 0.01801 D6 -3.11979 0.00000 -0.00363 -0.00065 -0.00428 -3.12407 D7 -3.11979 0.00000 -0.00363 -0.00065 -0.00428 -3.12407 D8 0.02149 -0.00001 -0.00327 -0.00119 -0.00445 0.01704 D9 -0.05252 0.00000 0.00887 0.00119 0.01006 -0.04245 D10 3.08294 0.00000 0.00974 0.00159 0.01134 3.09428 D11 3.09360 0.00000 0.00796 0.00134 0.00930 3.10291 D12 -0.05413 0.00000 0.00883 0.00175 0.01058 -0.04355 D13 0.07409 0.00000 -0.01260 -0.00155 -0.01415 0.05993 D14 -3.06119 0.00000 -0.01350 -0.00196 -0.01546 -3.07666 D15 -3.06119 0.00000 -0.01350 -0.00197 -0.01547 -3.07666 D16 0.08671 0.00000 -0.01440 -0.00238 -0.01677 0.06994 D17 0.00706 0.00000 -0.00109 -0.00038 -0.00147 0.00559 D18 -3.13253 0.00000 -0.00139 -0.00039 -0.00178 -3.13431 D19 -3.14103 0.00000 -0.00016 0.00004 -0.00012 -3.14115 D20 0.00257 0.00000 -0.00046 0.00004 -0.00043 0.00214 D21 -0.05252 0.00000 0.00887 0.00119 0.01006 -0.04245 D22 3.09360 0.00000 0.00796 0.00134 0.00930 3.10291 D23 3.08294 0.00000 0.00974 0.00159 0.01134 3.09428 D24 -0.05413 0.00000 0.00883 0.00174 0.01058 -0.04355 D25 -3.14103 0.00000 -0.00015 0.00004 -0.00012 -3.14115 D26 0.00257 0.00000 -0.00047 0.00004 -0.00043 0.00214 D27 0.00706 0.00000 -0.00108 -0.00039 -0.00147 0.00559 D28 -3.13253 0.00000 -0.00140 -0.00038 -0.00177 -3.13430 D29 0.00395 0.00000 -0.00050 -0.00034 -0.00085 0.00310 D30 -3.13732 0.00000 -0.00088 0.00022 -0.00066 -3.13798 D31 3.14078 -0.00001 0.00046 -0.00050 -0.00005 3.14074 D32 -0.00048 0.00000 0.00008 0.00006 0.00014 -0.00034 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.036341 0.001800 NO RMS Displacement 0.010415 0.001200 NO Predicted change in Energy=-2.628154D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848313 -0.728708 0.025886 2 6 0 0.690028 -1.415692 0.039860 3 6 0 -0.620635 -0.743695 0.000303 4 6 0 -0.620588 0.743733 -0.000298 5 6 0 0.690119 1.415646 -0.039860 6 6 0 1.848360 0.728588 -0.025892 7 1 0 -1.761951 -2.549945 -0.038486 8 1 0 2.815582 -1.227684 0.051856 9 1 0 0.674212 -2.504974 0.077624 10 6 0 -1.749927 -1.470549 -0.038906 11 6 0 -1.749833 1.470660 0.038916 12 1 0 0.674372 2.504930 -0.077625 13 1 0 2.815660 1.227502 -0.051866 14 1 0 -1.761788 2.550056 0.038497 15 1 0 -2.739120 -1.038643 -0.075609 16 1 0 -2.739054 1.038818 0.075624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346761 0.000000 3 C 2.469127 1.473426 0.000000 4 C 2.874760 2.526350 1.487428 0.000000 5 C 2.438031 2.832460 2.526350 1.473426 0.000000 6 C 1.458216 2.438031 2.874759 2.469127 1.346761 7 H 4.044139 2.702752 2.136971 3.486041 4.662463 8 H 1.088697 2.133886 3.470518 3.961877 3.393111 9 H 2.129862 1.090052 2.187399 3.498097 3.922413 10 C 3.674488 2.441843 1.343560 2.485949 3.779411 11 C 4.217114 3.779412 2.485950 1.343560 2.441843 12 H 3.441695 3.922413 3.498097 2.187399 1.090052 13 H 2.183704 3.393111 3.961877 3.470518 2.133886 14 H 4.876811 4.662463 3.486041 2.136971 2.702753 15 H 4.599012 3.451747 2.140265 2.769606 4.217167 16 H 4.916356 4.217167 2.769607 2.140265 3.451747 6 7 8 9 10 6 C 0.000000 7 H 4.876811 0.000000 8 H 2.183704 4.765538 0.000000 9 H 3.441695 2.439343 2.493512 0.000000 10 C 4.217113 1.079463 4.572866 2.638194 0.000000 11 C 3.674488 4.021368 5.303230 4.656518 2.942238 12 H 2.129862 5.611502 4.305108 5.012309 4.656518 13 H 1.088697 5.934965 2.457376 4.305107 5.303229 14 H 4.044139 5.100582 5.934966 5.611503 4.021368 15 H 4.916356 1.800075 5.559380 3.718124 1.079996 16 H 4.599012 3.721151 5.999298 4.920249 2.699705 11 12 13 14 15 11 C 0.000000 12 H 2.638194 0.000000 13 H 4.572866 2.493512 0.000000 14 H 1.079463 2.439343 4.765538 0.000000 15 H 2.699705 4.920248 5.999297 3.721151 0.000000 16 H 1.079996 3.718124 5.559380 1.800075 2.082958 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 1.848463 -0.728747 0.022914 2 6 0 0.690200 -1.415820 0.034081 3 6 0 -0.620485 -0.743709 -0.002736 4 6 0 -0.620486 0.743709 0.002735 5 6 0 0.690199 1.415820 -0.034081 6 6 0 1.848463 0.728748 -0.022914 7 1 0 -1.761742 -2.549822 -0.048900 8 1 0 2.815748 -1.227794 0.046849 9 1 0 0.674419 -2.505248 0.067398 10 6 0 -1.749754 -1.470434 -0.044914 11 6 0 -1.749755 1.470433 0.044914 12 1 0 0.674417 2.505248 -0.067398 13 1 0 2.815747 1.227795 -0.046849 14 1 0 -1.761744 2.549821 0.048901 15 1 0 -2.738960 -1.038414 -0.079855 16 1 0 -2.738961 1.038412 0.079856 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2167295 2.3559401 1.3608078 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 186.6687863927 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: "H:\Transition structures\Exercise_3_xylylene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 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) = 0.872908447098E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002506 -0.000024658 -0.000005156 2 6 0.000024962 -0.000020138 -0.000000686 3 6 -0.000011660 -0.000032858 0.000012654 4 6 -0.000011354 0.000032822 -0.000012629 5 6 0.000024897 0.000020226 0.000000598 6 6 -0.000002463 0.000024633 0.000005170 7 1 0.000006669 -0.000014439 -0.000000579 8 1 -0.000009363 -0.000000531 0.000002827 9 1 -0.000000755 0.000021940 -0.000002102 10 6 -0.000028121 0.000062818 -0.000002626 11 6 -0.000028287 -0.000062822 0.000002773 12 1 -0.000000744 -0.000021971 0.000002120 13 1 -0.000009381 0.000000538 -0.000002821 14 1 0.000006695 0.000014440 0.000000523 15 1 0.000020686 -0.000011259 0.000003113 16 1 0.000020725 0.000011259 -0.000003179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062822 RMS 0.000019570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033023 RMS 0.000011184 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 5 6 7 8 9 10 11 DE= -2.98D-07 DEPred=-2.63D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.36D-02 DXMaxT set to 4.81D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.01307 0.01494 0.01720 0.01782 Eigenvalues --- 0.01913 0.02054 0.02369 0.02492 0.02598 Eigenvalues --- 0.02600 0.02601 0.03903 0.14941 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16025 0.16257 Eigenvalues --- 0.16674 0.21738 0.22000 0.23239 0.24430 Eigenvalues --- 0.25000 0.32004 0.32775 0.33350 0.34069 Eigenvalues --- 0.34188 0.34221 0.34251 0.34429 0.36048 Eigenvalues --- 0.36775 0.38231 0.42260 0.52673 0.52905 Eigenvalues --- 0.55808 0.76896 Eigenvalue 1 is 7.78D-05 Eigenvector: D16 D14 D15 D13 D10 1 -0.38339 -0.35625 -0.35623 -0.32908 0.25929 D23 D24 D12 D9 D21 1 0.25929 0.23857 0.23856 0.23288 0.23286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.54646146D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.42821 -0.01065 -0.35788 -0.05334 -0.00634 Iteration 1 RMS(Cart)= 0.01160173 RMS(Int)= 0.00003609 Iteration 2 RMS(Cart)= 0.00005313 RMS(Int)= 0.00002020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54501 -0.00001 -0.00004 0.00001 -0.00002 2.54499 R2 2.75563 0.00003 -0.00003 0.00002 0.00002 2.75565 R3 2.05734 -0.00001 0.00002 -0.00002 0.00000 2.05734 R4 2.78437 0.00001 0.00001 0.00002 0.00002 2.78439 R5 2.05990 -0.00002 0.00002 -0.00003 -0.00002 2.05988 R6 2.81083 -0.00001 0.00007 -0.00003 0.00002 2.81085 R7 2.53896 -0.00002 0.00004 -0.00001 0.00004 2.53900 R8 2.78437 0.00001 0.00001 0.00002 0.00002 2.78439 R9 2.53896 -0.00002 0.00004 -0.00001 0.00004 2.53900 R10 2.54501 -0.00001 -0.00004 0.00001 -0.00002 2.54499 R11 2.05990 -0.00002 0.00002 -0.00003 -0.00002 2.05988 R12 2.05734 -0.00001 0.00002 -0.00002 0.00000 2.05734 R13 2.03989 0.00001 -0.00016 0.00009 -0.00007 2.03982 R14 2.04090 -0.00002 0.00018 -0.00012 0.00007 2.04096 R15 2.03989 0.00001 -0.00016 0.00009 -0.00007 2.03982 R16 2.04090 -0.00002 0.00018 -0.00012 0.00007 2.04096 A1 2.10618 0.00000 0.00004 0.00000 0.00002 2.10620 A2 2.12950 -0.00001 0.00003 -0.00005 -0.00001 2.12949 A3 2.04750 0.00000 -0.00007 0.00005 -0.00001 2.04749 A4 2.13190 0.00000 0.00017 0.00002 0.00014 2.13204 A5 2.12067 0.00000 -0.00003 -0.00004 -0.00005 2.12062 A6 2.03061 0.00000 -0.00013 0.00002 -0.00009 2.03052 A7 2.04436 0.00000 0.00023 0.00004 0.00019 2.04455 A8 2.09639 0.00003 -0.00019 0.00003 -0.00013 2.09626 A9 2.14243 -0.00003 -0.00003 -0.00007 -0.00005 2.14237 A10 2.04436 0.00000 0.00023 0.00004 0.00019 2.04455 A11 2.14243 -0.00003 -0.00003 -0.00007 -0.00005 2.14238 A12 2.09639 0.00003 -0.00019 0.00003 -0.00013 2.09626 A13 2.13190 0.00000 0.00017 0.00002 0.00014 2.13204 A14 2.03061 0.00000 -0.00013 0.00002 -0.00009 2.03052 A15 2.12067 0.00000 -0.00003 -0.00004 -0.00005 2.12062 A16 2.10618 0.00000 0.00004 0.00000 0.00002 2.10620 A17 2.04750 0.00000 -0.00007 0.00005 -0.00001 2.04749 A18 2.12950 -0.00001 0.00003 -0.00005 -0.00001 2.12949 A19 2.15353 -0.00001 0.00023 -0.00014 0.00009 2.15362 A20 2.15855 0.00001 -0.00026 0.00015 -0.00011 2.15844 A21 1.97110 0.00000 0.00003 -0.00001 0.00002 1.97113 A22 2.15353 -0.00001 0.00023 -0.00014 0.00009 2.15362 A23 2.15855 0.00001 -0.00026 0.00015 -0.00011 2.15844 A24 1.97110 0.00000 0.00003 -0.00001 0.00002 1.97113 D1 0.00310 0.00000 -0.00069 -0.00010 -0.00079 0.00231 D2 3.14074 0.00000 0.00019 0.00010 0.00030 3.14103 D3 -3.13798 0.00000 -0.00075 -0.00025 -0.00100 -3.13898 D4 -0.00034 0.00000 0.00013 -0.00004 0.00009 -0.00026 D5 0.01801 0.00000 -0.00411 -0.00076 -0.00487 0.01315 D6 -3.12407 0.00000 -0.00405 -0.00062 -0.00467 -3.12874 D7 -3.12407 0.00000 -0.00405 -0.00062 -0.00467 -3.12874 D8 0.01704 0.00000 -0.00399 -0.00048 -0.00447 0.01257 D9 -0.04245 0.00000 0.00962 0.00171 0.01133 -0.03112 D10 3.09428 0.00000 0.01078 0.00176 0.01254 3.10682 D11 3.10291 0.00000 0.00879 0.00151 0.01030 3.11321 D12 -0.04355 0.00000 0.00994 0.00156 0.01150 -0.03204 D13 0.05993 0.00000 -0.01360 -0.00242 -0.01602 0.04391 D14 -3.07666 0.00000 -0.01479 -0.00248 -0.01726 -3.09392 D15 -3.07666 0.00000 -0.01479 -0.00247 -0.01726 -3.09392 D16 0.06994 0.00000 -0.01597 -0.00253 -0.01850 0.05144 D17 0.00559 0.00000 -0.00128 -0.00019 -0.00147 0.00412 D18 -3.13431 0.00000 -0.00172 -0.00018 -0.00190 -3.13620 D19 -3.14115 0.00000 -0.00005 -0.00014 -0.00019 -3.14134 D20 0.00214 0.00000 -0.00050 -0.00012 -0.00062 0.00152 D21 -0.04245 0.00000 0.00962 0.00171 0.01133 -0.03112 D22 3.10291 0.00000 0.00879 0.00151 0.01030 3.11321 D23 3.09428 0.00000 0.01078 0.00176 0.01254 3.10682 D24 -0.04355 0.00000 0.00994 0.00156 0.01151 -0.03204 D25 -3.14115 0.00000 -0.00005 -0.00014 -0.00019 -3.14134 D26 0.00214 0.00000 -0.00050 -0.00013 -0.00062 0.00152 D27 0.00559 0.00000 -0.00128 -0.00019 -0.00147 0.00412 D28 -3.13430 0.00000 -0.00172 -0.00018 -0.00190 -3.13621 D29 0.00310 0.00000 -0.00069 -0.00010 -0.00079 0.00231 D30 -3.13798 0.00000 -0.00075 -0.00025 -0.00100 -3.13898 D31 3.14074 0.00000 0.00019 0.00010 0.00030 3.14103 D32 -0.00034 0.00000 0.00013 -0.00005 0.00009 -0.00026 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.040494 0.001800 NO RMS Displacement 0.011602 0.001200 NO Predicted change in Energy=-1.620306D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848574 -0.728900 0.019921 2 6 0 0.690287 -1.415913 0.031090 3 6 0 -0.620533 -0.743699 0.001213 4 6 0 -0.620486 0.743737 -0.001207 5 6 0 0.690377 1.415867 -0.031091 6 6 0 1.848620 0.728780 -0.019927 7 1 0 -1.762372 -2.549889 -0.024989 8 1 0 2.815864 -1.228121 0.039647 9 1 0 0.674540 -2.505452 0.060250 10 6 0 -1.750198 -1.470532 -0.026661 11 6 0 -1.750104 1.470643 0.026672 12 1 0 0.674700 2.505407 -0.060252 13 1 0 2.815942 1.227940 -0.039657 14 1 0 -1.762209 2.550001 0.024999 15 1 0 -2.739661 -1.038474 -0.054180 16 1 0 -2.739594 1.038649 0.054195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.469222 1.473436 0.000000 4 C 2.874954 2.526510 1.487438 0.000000 5 C 2.438042 2.832462 2.526510 1.473436 0.000000 6 C 1.458225 2.438042 2.874954 2.469222 1.346752 7 H 4.044372 2.702699 2.137009 3.486036 4.662964 8 H 1.088697 2.133873 3.470585 3.962119 3.393136 9 H 2.129817 1.090043 2.187344 3.498299 3.922415 10 C 3.674690 2.441779 1.343580 2.485938 3.779911 11 C 4.217643 3.779912 2.485938 1.343580 2.441779 12 H 3.441679 3.922415 3.498299 2.187344 1.090043 13 H 2.183706 3.393136 3.962119 3.470585 2.133873 14 H 4.877393 4.662965 3.486036 2.137009 2.702699 15 H 4.599263 3.451705 2.140249 2.769474 4.217758 16 H 4.916980 4.217759 2.769475 2.140249 3.451705 6 7 8 9 10 6 C 0.000000 7 H 4.877393 0.000000 8 H 2.183706 4.765657 0.000000 9 H 3.441679 2.438807 2.493444 0.000000 10 C 4.217643 1.079427 4.572972 2.637796 0.000000 11 C 3.674690 4.020883 5.303919 4.657184 2.941659 12 H 2.129817 5.612182 4.305090 5.012308 4.657183 13 H 1.088697 5.935753 2.457341 4.305089 5.303918 14 H 4.044372 5.100135 5.935753 5.612182 4.020883 15 H 4.916979 1.800089 5.559552 3.717779 1.080031 16 H 4.599263 3.720059 6.000131 4.921078 2.698413 11 12 13 14 15 11 C 0.000000 12 H 2.637795 0.000000 13 H 4.572972 2.493444 0.000000 14 H 1.079427 2.438807 4.765657 0.000000 15 H 2.698413 4.921076 6.000130 3.720059 0.000000 16 H 1.080032 3.717779 5.559552 1.800089 2.079949 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 1.848661 -0.728918 0.016798 2 6 0 0.690396 -1.416010 0.025016 3 6 0 -0.620445 -0.743717 -0.001980 4 6 0 -0.620446 0.743716 0.001980 5 6 0 0.690395 1.416010 -0.025017 6 6 0 1.848660 0.728920 -0.016798 7 1 0 -1.762225 -2.549815 -0.035933 8 1 0 2.815967 -1.228188 0.034384 9 1 0 0.674685 -2.505665 0.049502 10 6 0 -1.750087 -1.470460 -0.032974 11 6 0 -1.750088 1.470459 0.032975 12 1 0 0.674682 2.505665 -0.049504 13 1 0 2.815966 1.228190 -0.034384 14 1 0 -1.762228 2.549814 0.035932 15 1 0 -2.739563 -1.038320 -0.058642 16 1 0 -2.739564 1.038319 0.058642 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2173180 2.3558459 1.3604752 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 186.6677285733 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: "H:\Transition structures\Exercise_3_xylylene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 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) = 0.872906559441E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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 0.000001141 0.000002118 0.000003249 2 6 0.000003136 -0.000008952 0.000003264 3 6 0.000002048 -0.000032442 -0.000001976 4 6 0.000002446 0.000032434 0.000001938 5 6 0.000003012 0.000009041 -0.000003202 6 6 0.000001219 -0.000002160 -0.000003257 7 1 0.000008775 -0.000027201 0.000001308 8 1 -0.000008733 -0.000000795 -0.000000111 9 1 0.000002288 0.000012455 -0.000002994 10 6 -0.000034787 0.000080763 -0.000002980 11 6 -0.000035060 -0.000080772 0.000002843 12 1 0.000002301 -0.000012485 0.000003004 13 1 -0.000008752 0.000000799 0.000000101 14 1 0.000008837 0.000027214 -0.000001248 15 1 0.000026031 -0.000021453 0.000002951 16 1 0.000026098 0.000021436 -0.000002891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080772 RMS 0.000021549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032558 RMS 0.000010075 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 6 7 8 9 10 11 12 DE= -1.89D-07 DEPred=-1.62D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 4.84D-02 DXMaxT set to 4.81D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.01307 0.01493 0.01720 0.01790 Eigenvalues --- 0.01913 0.02050 0.02369 0.02505 0.02573 Eigenvalues --- 0.02600 0.02600 0.03987 0.15241 0.15961 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16121 Eigenvalues --- 0.16659 0.19977 0.22000 0.22553 0.24436 Eigenvalues --- 0.25000 0.30831 0.32777 0.33350 0.33938 Eigenvalues --- 0.34127 0.34221 0.34251 0.34656 0.35908 Eigenvalues --- 0.36048 0.37688 0.39764 0.52673 0.52906 Eigenvalues --- 0.56068 0.76748 Eigenvalue 1 is 5.17D-05 Eigenvector: D16 D15 D14 D13 D10 1 0.38414 0.35595 0.35593 0.32774 -0.25964 D23 D12 D24 D21 D9 1 -0.25963 -0.23956 -0.23954 -0.23221 -0.23221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.30292639D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.42950 -0.80735 -1.04512 0.25614 0.16683 Iteration 1 RMS(Cart)= 0.01749282 RMS(Int)= 0.00006989 Iteration 2 RMS(Cart)= 0.00012096 RMS(Int)= 0.00001562 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 -0.00001 -0.00001 0.00000 -0.00001 2.54498 R2 2.75565 0.00000 0.00003 -0.00009 -0.00004 2.75561 R3 2.05734 -0.00001 -0.00003 0.00001 -0.00002 2.05732 R4 2.78439 0.00000 -0.00002 0.00000 -0.00002 2.78437 R5 2.05988 -0.00001 -0.00007 0.00004 -0.00003 2.05985 R6 2.81085 0.00000 0.00002 0.00001 0.00001 2.81086 R7 2.53900 -0.00002 0.00006 -0.00003 0.00004 2.53903 R8 2.78439 0.00000 -0.00002 0.00000 -0.00002 2.78437 R9 2.53900 -0.00002 0.00006 -0.00003 0.00004 2.53903 R10 2.54499 -0.00001 -0.00001 0.00000 -0.00001 2.54498 R11 2.05988 -0.00001 -0.00007 0.00004 -0.00003 2.05985 R12 2.05734 -0.00001 -0.00003 0.00001 -0.00002 2.05732 R13 2.03982 0.00003 -0.00001 0.00007 0.00005 2.03987 R14 2.04096 -0.00003 -0.00001 -0.00006 -0.00006 2.04090 R15 2.03982 0.00003 -0.00001 0.00007 0.00005 2.03987 R16 2.04096 -0.00003 -0.00001 -0.00006 -0.00006 2.04090 A1 2.10620 0.00000 0.00001 0.00002 0.00001 2.10621 A2 2.12949 -0.00001 -0.00004 -0.00001 -0.00005 2.12945 A3 2.04749 0.00000 0.00003 0.00000 0.00003 2.04753 A4 2.13204 0.00000 0.00017 0.00000 0.00013 2.13218 A5 2.12062 0.00000 -0.00007 -0.00004 -0.00009 2.12053 A6 2.03052 0.00000 -0.00010 0.00005 -0.00004 2.03048 A7 2.04455 0.00000 0.00022 0.00001 0.00017 2.04471 A8 2.09626 0.00001 -0.00014 -0.00002 -0.00014 2.09612 A9 2.14237 -0.00002 -0.00007 0.00002 -0.00003 2.14235 A10 2.04455 0.00000 0.00022 0.00001 0.00017 2.04471 A11 2.14238 -0.00002 -0.00007 0.00002 -0.00003 2.14235 A12 2.09626 0.00001 -0.00014 -0.00002 -0.00014 2.09612 A13 2.13204 0.00000 0.00017 0.00000 0.00013 2.13218 A14 2.03052 0.00000 -0.00010 0.00005 -0.00004 2.03048 A15 2.12062 0.00000 -0.00007 -0.00004 -0.00009 2.12053 A16 2.10620 0.00000 0.00001 0.00002 0.00001 2.10621 A17 2.04749 0.00000 0.00003 0.00000 0.00003 2.04753 A18 2.12949 -0.00001 -0.00004 -0.00001 -0.00005 2.12945 A19 2.15362 -0.00002 -0.00002 -0.00007 -0.00009 2.15353 A20 2.15844 0.00002 0.00000 0.00009 0.00009 2.15853 A21 1.97113 0.00000 0.00003 -0.00002 0.00000 1.97113 A22 2.15362 -0.00002 -0.00002 -0.00007 -0.00009 2.15353 A23 2.15844 0.00002 0.00000 0.00009 0.00009 2.15853 A24 1.97113 0.00000 0.00003 -0.00002 0.00000 1.97113 D1 0.00231 0.00000 -0.00122 -0.00006 -0.00128 0.00103 D2 3.14103 0.00000 0.00016 0.00009 0.00025 3.14128 D3 -3.13898 0.00000 -0.00129 -0.00012 -0.00141 -3.14038 D4 -0.00026 0.00000 0.00009 0.00003 0.00013 -0.00013 D5 0.01315 0.00000 -0.00669 -0.00044 -0.00713 0.00601 D6 -3.12874 0.00000 -0.00663 -0.00038 -0.00702 -3.13575 D7 -3.12874 0.00000 -0.00663 -0.00038 -0.00702 -3.13575 D8 0.01257 0.00000 -0.00657 -0.00033 -0.00690 0.00567 D9 -0.03112 0.00000 0.01598 0.00099 0.01697 -0.01415 D10 3.10682 0.00000 0.01779 0.00119 0.01898 3.12580 D11 3.11321 0.00000 0.01466 0.00085 0.01551 3.12872 D12 -0.03204 0.00000 0.01648 0.00105 0.01752 -0.01452 D13 0.04391 0.00000 -0.02252 -0.00141 -0.02393 0.01998 D14 -3.09392 0.00000 -0.02439 -0.00161 -0.02600 -3.11992 D15 -3.09392 0.00000 -0.02439 -0.00161 -0.02601 -3.11992 D16 0.05144 0.00000 -0.02626 -0.00182 -0.02808 0.02336 D17 0.00412 0.00000 -0.00215 -0.00012 -0.00227 0.00185 D18 -3.13620 0.00000 -0.00277 -0.00021 -0.00298 -3.13918 D19 -3.14134 0.00000 -0.00023 0.00009 -0.00014 -3.14148 D20 0.00152 0.00000 -0.00085 0.00000 -0.00085 0.00067 D21 -0.03112 0.00000 0.01597 0.00099 0.01697 -0.01415 D22 3.11321 0.00000 0.01466 0.00085 0.01551 3.12872 D23 3.10682 0.00000 0.01779 0.00119 0.01898 3.12580 D24 -0.03204 0.00000 0.01648 0.00104 0.01752 -0.01452 D25 -3.14134 0.00000 -0.00023 0.00009 -0.00014 -3.14148 D26 0.00152 0.00000 -0.00085 0.00000 -0.00085 0.00067 D27 0.00412 0.00000 -0.00215 -0.00012 -0.00227 0.00185 D28 -3.13621 0.00000 -0.00277 -0.00021 -0.00298 -3.13918 D29 0.00231 0.00000 -0.00122 -0.00006 -0.00128 0.00103 D30 -3.13898 0.00000 -0.00129 -0.00012 -0.00141 -3.14038 D31 3.14103 0.00000 0.00016 0.00009 0.00025 3.14128 D32 -0.00026 0.00000 0.00009 0.00003 0.00013 -0.00013 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.061105 0.001800 NO RMS Displacement 0.017493 0.001200 NO Predicted change in Energy=-5.609182D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848781 -0.729079 0.010997 2 6 0 0.690486 -1.416127 0.017884 3 6 0 -0.620459 -0.743698 0.002516 4 6 0 -0.620411 0.743737 -0.002512 5 6 0 0.690577 1.416081 -0.017885 6 6 0 1.848828 0.728960 -0.011002 7 1 0 -1.762557 -2.549886 -0.004614 8 1 0 2.816059 -1.228582 0.021273 9 1 0 0.674850 -2.505924 0.033991 10 6 0 -1.750456 -1.470505 -0.008223 11 6 0 -1.750362 1.470616 0.008233 12 1 0 0.675010 2.505879 -0.033992 13 1 0 2.816137 1.228401 -0.021282 14 1 0 -1.762394 2.549997 0.004625 15 1 0 -2.740203 -1.038521 -0.021845 16 1 0 -2.740137 1.038695 0.021860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346748 0.000000 3 C 2.469298 1.473422 0.000000 4 C 2.875114 2.526634 1.487443 0.000000 5 C 2.438029 2.832434 2.526634 1.473423 0.000000 6 C 1.458205 2.438029 2.875114 2.469298 1.346748 7 H 4.044422 2.702469 2.136996 3.486036 4.663361 8 H 1.088685 2.133833 3.470608 3.962314 3.393148 9 H 2.129747 1.090028 2.187294 3.498475 3.922380 10 C 3.674859 2.441688 1.343599 2.485941 3.780359 11 C 4.218115 3.780359 2.485941 1.343598 2.441687 12 H 3.441616 3.922380 3.498475 2.187294 1.090028 13 H 2.183700 3.393148 3.962314 3.470608 2.133833 14 H 4.877804 4.663362 3.486037 2.136996 2.702469 15 H 4.599523 3.451637 2.140287 2.769537 4.218452 16 H 4.917653 4.218453 2.769537 2.140287 3.451637 6 7 8 9 10 6 C 0.000000 7 H 4.877804 0.000000 8 H 2.183700 4.765526 0.000000 9 H 3.441616 2.438109 2.493299 0.000000 10 C 4.218115 1.079454 4.573014 2.637419 0.000000 11 C 3.674859 4.020541 5.304530 4.657809 2.941167 12 H 2.129747 5.612785 4.305038 5.012264 4.657809 13 H 1.088685 5.936343 2.457351 4.305038 5.304530 14 H 4.044422 5.099891 5.936343 5.612785 4.020541 15 H 4.917653 1.800087 5.559679 3.717388 1.079998 16 H 4.599523 3.719446 6.000988 4.922053 2.697492 11 12 13 14 15 11 C 0.000000 12 H 2.637419 0.000000 13 H 4.573014 2.493299 0.000000 14 H 1.079454 2.438109 4.765526 0.000000 15 H 2.697491 4.922052 6.000988 3.719445 0.000000 16 H 1.079998 3.717388 5.559679 1.800086 2.077676 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 1.848828 -0.729062 0.007648 2 6 0 0.690555 -1.416171 0.011373 3 6 0 -0.620411 -0.743721 -0.000905 4 6 0 -0.620412 0.743721 0.000904 5 6 0 0.690555 1.416171 -0.011374 6 6 0 1.848828 0.729062 -0.007648 7 1 0 -1.762452 -2.549893 -0.016342 8 1 0 2.816122 -1.228576 0.015630 9 1 0 0.674954 -2.506031 0.022470 10 6 0 -1.750385 -1.470507 -0.014989 11 6 0 -1.750385 1.470507 0.014989 12 1 0 0.674953 2.506032 -0.022471 13 1 0 2.816122 1.228577 -0.015629 14 1 0 -1.762452 2.549893 0.016343 15 1 0 -2.740146 -1.038497 -0.026627 16 1 0 -2.740146 1.038497 0.026628 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178257 2.3558099 1.3601772 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 186.6671720029 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: "H:\Transition structures\Exercise_3_xylylene_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) = 0.872905122053E-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 -0.000000555 0.000009877 -0.000003043 2 6 -0.000001083 -0.000001919 -0.000001380 3 6 -0.000004122 -0.000020208 0.000000919 4 6 -0.000003984 0.000020230 -0.000000876 5 6 -0.000001133 0.000001910 0.000001307 6 6 -0.000000526 -0.000009883 0.000003060 7 1 0.000003700 -0.000016759 0.000000543 8 1 -0.000000299 -0.000001319 0.000001122 9 1 0.000001932 -0.000000990 0.000000514 10 6 -0.000012241 0.000049522 -0.000000461 11 6 -0.000012377 -0.000049522 0.000000583 12 1 0.000001939 0.000000991 -0.000000498 13 1 -0.000000305 0.000001319 -0.000001129 14 1 0.000003743 0.000016772 -0.000000598 15 1 0.000012640 -0.000012503 0.000000164 16 1 0.000012671 0.000012482 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049522 RMS 0.000012523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016732 RMS 0.000005733 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 6 7 8 9 10 11 12 13 DE= -1.44D-07 DEPred=-5.61D-08 R= 2.56D+00 Trust test= 2.56D+00 RLast= 7.31D-02 DXMaxT set to 4.81D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.01307 0.01492 0.01720 0.01792 Eigenvalues --- 0.01912 0.02048 0.02369 0.02439 0.02572 Eigenvalues --- 0.02600 0.02600 0.04045 0.13753 0.15917 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16062 Eigenvalues --- 0.16381 0.20110 0.22000 0.22514 0.24442 Eigenvalues --- 0.25000 0.29977 0.32778 0.33350 0.33709 Eigenvalues --- 0.34123 0.34221 0.34251 0.34689 0.35166 Eigenvalues --- 0.36048 0.37747 0.40511 0.52673 0.52907 Eigenvalues --- 0.56455 0.76365 Eigenvalue 1 is 2.86D-05 Eigenvector: D16 D14 D15 D13 D23 1 -0.38414 -0.35631 -0.35629 -0.32846 0.25972 D10 D24 D12 D9 D21 1 0.25971 0.23885 0.23884 0.23265 0.23264 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.27998253D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.70990 -0.59476 -0.34099 0.19773 0.02811 Iteration 1 RMS(Cart)= 0.01117557 RMS(Int)= 0.00002999 Iteration 2 RMS(Cart)= 0.00004940 RMS(Int)= 0.00001129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54498 0.00000 0.00000 0.00000 0.00001 2.54499 R2 2.75561 -0.00001 -0.00002 -0.00002 -0.00003 2.75558 R3 2.05732 0.00000 -0.00002 0.00002 0.00000 2.05732 R4 2.78437 0.00000 -0.00001 0.00000 -0.00001 2.78435 R5 2.05985 0.00000 -0.00002 0.00003 0.00001 2.05986 R6 2.81086 0.00000 -0.00001 0.00002 0.00000 2.81086 R7 2.53903 -0.00001 0.00002 -0.00002 0.00000 2.53903 R8 2.78437 0.00000 -0.00001 0.00000 -0.00001 2.78435 R9 2.53903 -0.00001 0.00002 -0.00002 0.00000 2.53903 R10 2.54498 0.00000 0.00000 0.00000 0.00001 2.54499 R11 2.05985 0.00000 -0.00002 0.00003 0.00001 2.05986 R12 2.05732 0.00000 -0.00002 0.00002 0.00000 2.05732 R13 2.03987 0.00002 0.00006 0.00001 0.00007 2.03994 R14 2.04090 -0.00002 -0.00007 0.00000 -0.00007 2.04083 R15 2.03987 0.00002 0.00006 0.00001 0.00007 2.03994 R16 2.04090 -0.00002 -0.00007 0.00000 -0.00007 2.04083 A1 2.10621 0.00000 0.00000 0.00001 0.00001 2.10622 A2 2.12945 0.00000 -0.00004 0.00001 -0.00003 2.12942 A3 2.04753 0.00000 0.00003 -0.00002 0.00002 2.04755 A4 2.13218 0.00000 0.00007 -0.00002 0.00003 2.13220 A5 2.12053 0.00000 -0.00006 0.00001 -0.00004 2.12049 A6 2.03048 0.00000 -0.00001 0.00001 0.00002 2.03050 A7 2.04471 0.00000 0.00009 0.00000 0.00004 2.04476 A8 2.09612 0.00001 -0.00007 0.00001 -0.00003 2.09609 A9 2.14235 -0.00001 -0.00002 -0.00002 -0.00001 2.14233 A10 2.04471 0.00000 0.00009 0.00000 0.00004 2.04476 A11 2.14235 -0.00001 -0.00002 -0.00002 -0.00001 2.14233 A12 2.09612 0.00001 -0.00007 0.00001 -0.00003 2.09609 A13 2.13218 0.00000 0.00007 -0.00002 0.00003 2.13220 A14 2.03048 0.00000 -0.00001 0.00001 0.00002 2.03050 A15 2.12053 0.00000 -0.00006 0.00001 -0.00004 2.12049 A16 2.10621 0.00000 0.00000 0.00001 0.00001 2.10622 A17 2.04753 0.00000 0.00003 -0.00002 0.00002 2.04755 A18 2.12945 0.00000 -0.00004 0.00001 -0.00003 2.12942 A19 2.15353 -0.00001 -0.00009 0.00000 -0.00010 2.15343 A20 2.15853 0.00001 0.00009 0.00002 0.00011 2.15864 A21 1.97113 0.00000 0.00000 -0.00001 -0.00002 1.97112 A22 2.15353 -0.00001 -0.00009 0.00000 -0.00010 2.15343 A23 2.15853 0.00001 0.00009 0.00002 0.00011 2.15864 A24 1.97113 0.00000 0.00000 -0.00001 -0.00002 1.97112 D1 0.00103 0.00000 -0.00079 0.00000 -0.00080 0.00023 D2 3.14128 0.00000 0.00021 0.00002 0.00023 3.14151 D3 -3.14038 0.00000 -0.00094 0.00000 -0.00094 -3.14132 D4 -0.00013 0.00000 0.00007 0.00002 0.00009 -0.00004 D5 0.00601 0.00000 -0.00457 -0.00004 -0.00460 0.00141 D6 -3.13575 0.00000 -0.00443 -0.00004 -0.00447 -3.14022 D7 -3.13575 0.00000 -0.00443 -0.00004 -0.00447 -3.14022 D8 0.00567 0.00000 -0.00429 -0.00004 -0.00433 0.00134 D9 -0.01415 0.00000 0.01078 0.00008 0.01086 -0.00329 D10 3.12580 0.00000 0.01203 0.00010 0.01213 3.13792 D11 3.12872 0.00000 0.00983 0.00006 0.00988 3.13860 D12 -0.01452 0.00000 0.01107 0.00007 0.01115 -0.00337 D13 0.01998 0.00000 -0.01522 -0.00011 -0.01533 0.00465 D14 -3.11992 0.00000 -0.01650 -0.00013 -0.01663 -3.13656 D15 -3.11992 0.00000 -0.01650 -0.00013 -0.01663 -3.13655 D16 0.02336 0.00000 -0.01778 -0.00015 -0.01793 0.00543 D17 0.00185 0.00000 -0.00142 -0.00001 -0.00143 0.00042 D18 -3.13918 0.00000 -0.00187 0.00002 -0.00186 -3.14104 D19 -3.14148 0.00000 -0.00010 0.00001 -0.00009 -3.14157 D20 0.00067 0.00000 -0.00056 0.00004 -0.00052 0.00015 D21 -0.01415 0.00000 0.01078 0.00008 0.01086 -0.00329 D22 3.12872 0.00000 0.00983 0.00005 0.00988 3.13860 D23 3.12580 0.00000 0.01203 0.00010 0.01213 3.13792 D24 -0.01452 0.00000 0.01107 0.00008 0.01115 -0.00337 D25 -3.14148 0.00000 -0.00010 0.00001 -0.00009 -3.14157 D26 0.00067 0.00000 -0.00056 0.00003 -0.00052 0.00015 D27 0.00185 0.00000 -0.00142 -0.00001 -0.00143 0.00042 D28 -3.13918 0.00000 -0.00187 0.00001 -0.00186 -3.14104 D29 0.00103 0.00000 -0.00079 0.00000 -0.00080 0.00023 D30 -3.14038 0.00000 -0.00094 0.00000 -0.00094 -3.14132 D31 3.14128 0.00000 0.00021 0.00002 0.00023 3.14151 D32 -0.00013 0.00000 0.00007 0.00002 0.00009 -0.00004 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.039014 0.001800 NO RMS Displacement 0.011175 0.001200 NO Predicted change in Energy=-1.429147D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848823 -0.729135 0.005270 2 6 0 0.690522 -1.416207 0.009426 3 6 0 -0.620449 -0.743695 0.003353 4 6 0 -0.620402 0.743734 -0.003347 5 6 0 0.690613 1.416161 -0.009427 6 6 0 1.848869 0.729016 -0.005276 7 1 0 -1.762541 -2.549866 0.008412 8 1 0 2.816093 -1.228739 0.009527 9 1 0 0.674937 -2.506099 0.017223 10 6 0 -1.750528 -1.470452 0.003563 11 6 0 -1.750434 1.470563 -0.003552 12 1 0 0.675097 2.506054 -0.017224 13 1 0 2.816171 1.228558 -0.009538 14 1 0 -1.762378 2.549978 -0.008403 15 1 0 -2.740355 -1.038553 -0.001201 16 1 0 -2.740288 1.038727 0.001215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346753 0.000000 3 C 2.469316 1.473416 0.000000 4 C 2.875150 2.526663 1.487444 0.000000 5 C 2.438025 2.832431 2.526663 1.473416 0.000000 6 C 1.458189 2.438025 2.875150 2.469316 1.346753 7 H 4.044381 2.702352 2.136973 3.486033 4.663438 8 H 1.088685 2.133822 3.470609 3.962362 3.393159 9 H 2.129730 1.090032 2.187301 3.498534 3.922382 10 C 3.674899 2.441660 1.343597 2.485931 3.780460 11 C 4.218222 3.780460 2.485931 1.343597 2.441660 12 H 3.441597 3.922382 3.498534 2.187301 1.090032 13 H 2.183700 3.393159 3.962362 3.470609 2.133822 14 H 4.877862 4.663438 3.486033 2.136973 2.702352 15 H 4.599601 3.451616 2.140318 2.769612 4.218676 16 H 4.917855 4.218676 2.769612 2.140318 3.451616 6 7 8 9 10 6 C 0.000000 7 H 4.877862 0.000000 8 H 2.183700 4.765424 0.000000 9 H 3.441597 2.437887 2.493242 0.000000 10 C 4.218223 1.079492 4.573018 2.637354 0.000000 11 C 3.674899 4.020465 5.304675 4.657972 2.941024 12 H 2.129730 5.612938 4.305028 5.012272 4.657972 13 H 1.088685 5.936449 2.457372 4.305028 5.304675 14 H 4.044381 5.099872 5.936449 5.612938 4.020465 15 H 4.917855 1.800078 5.559712 3.717291 1.079961 16 H 4.599601 3.719414 6.001237 4.922379 2.697334 11 12 13 14 15 11 C 0.000000 12 H 2.637354 0.000000 13 H 4.573018 2.493242 0.000000 14 H 1.079492 2.437887 4.765424 0.000000 15 H 2.697334 4.922379 6.001237 3.719414 0.000000 16 H 1.079961 3.717291 5.559712 1.800078 2.077281 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 1.848867 -0.729093 0.001781 2 6 0 0.690588 -1.416213 0.002644 3 6 0 -0.620404 -0.743722 -0.000211 4 6 0 -0.620404 0.743722 0.000212 5 6 0 0.690589 1.416213 -0.002644 6 6 0 1.848867 0.729092 -0.001781 7 1 0 -1.762439 -2.549933 -0.003806 8 1 0 2.816153 -1.228680 0.003648 9 1 0 0.675039 -2.506130 0.005221 10 6 0 -1.750460 -1.470508 -0.003486 11 6 0 -1.750460 1.470508 0.003486 12 1 0 0.675039 2.506130 -0.005222 13 1 0 2.816153 1.228680 -0.003648 14 1 0 -1.762438 2.549933 0.003804 15 1 0 -2.740300 -1.038622 -0.006183 16 1 0 -2.740300 1.038622 0.006182 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179542 2.3558083 1.3601069 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 186.6670559177 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: "H:\Transition structures\Exercise_3_xylylene_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) = 0.872904814725E-01 A.U. after 10 cycles NFock= 9 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 -0.000005298 0.000002249 -0.000000496 2 6 0.000006356 -0.000000016 -0.000000541 3 6 -0.000004114 -0.000011023 0.000000213 4 6 -0.000004146 0.000011037 -0.000000258 5 6 0.000006367 -0.000000015 0.000000610 6 6 -0.000005304 -0.000002239 0.000000478 7 1 -0.000000224 -0.000002700 0.000000177 8 1 0.000001143 -0.000000078 -0.000000061 9 1 -0.000000197 -0.000000327 0.000000301 10 6 0.000001084 0.000012912 0.000000065 11 6 0.000001071 -0.000012908 -0.000000231 12 1 -0.000000196 0.000000336 -0.000000292 13 1 0.000001144 0.000000076 0.000000061 14 1 -0.000000213 0.000002703 -0.000000105 15 1 0.000001261 -0.000002177 -0.000000204 16 1 0.000001265 0.000002168 0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012912 RMS 0.000004063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006133 RMS 0.000002097 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 6 7 8 9 10 11 12 13 14 DE= -3.07D-08 DEPred=-1.43D-08 R= 2.15D+00 Trust test= 2.15D+00 RLast= 4.67D-02 DXMaxT set to 4.81D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.01307 0.01494 0.01720 0.01794 Eigenvalues --- 0.01912 0.02046 0.02369 0.02459 0.02581 Eigenvalues --- 0.02600 0.02600 0.04094 0.11715 0.15867 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16052 Eigenvalues --- 0.16269 0.20695 0.22000 0.22521 0.24443 Eigenvalues --- 0.25000 0.29544 0.32778 0.33350 0.33419 Eigenvalues --- 0.34120 0.34221 0.34251 0.34429 0.34939 Eigenvalues --- 0.36048 0.37589 0.40622 0.52673 0.52907 Eigenvalues --- 0.56548 0.75943 Eigenvalue 1 is 1.73D-05 Eigenvector: D16 D15 D14 D13 D10 1 0.38440 0.35642 0.35638 0.32840 -0.25983 D23 D12 D24 D21 D9 1 -0.25981 -0.23876 -0.23874 -0.23261 -0.23259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.95115738D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.25569 -0.28802 0.08045 -0.05701 0.00889 Iteration 1 RMS(Cart)= 0.00265007 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 -0.00001 0.00000 2.54499 R2 2.75558 0.00000 0.00000 -0.00001 -0.00001 2.75557 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78435 0.00000 0.00000 0.00001 0.00000 2.78436 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81086 0.00000 0.00000 0.00002 0.00001 2.81088 R7 2.53903 -0.00001 0.00000 -0.00001 -0.00001 2.53902 R8 2.78435 0.00000 0.00000 0.00001 0.00000 2.78436 R9 2.53903 -0.00001 0.00000 -0.00001 -0.00001 2.53902 R10 2.54499 0.00000 0.00000 -0.00001 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03994 0.00000 0.00001 0.00000 0.00002 2.03996 R14 2.04083 0.00000 -0.00001 0.00000 -0.00001 2.04082 R15 2.03994 0.00000 0.00001 0.00000 0.00002 2.03996 R16 2.04083 0.00000 -0.00001 0.00000 -0.00001 2.04082 A1 2.10622 0.00000 0.00000 0.00001 0.00001 2.10623 A2 2.12942 0.00000 -0.00001 0.00000 0.00000 2.12942 A3 2.04755 0.00000 0.00000 -0.00001 0.00000 2.04754 A4 2.13220 0.00000 0.00001 -0.00001 -0.00001 2.13220 A5 2.12049 0.00000 -0.00001 0.00001 0.00000 2.12049 A6 2.03050 0.00000 0.00000 0.00000 0.00001 2.03050 A7 2.04476 0.00000 0.00001 0.00000 0.00000 2.04476 A8 2.09609 0.00001 -0.00001 0.00002 0.00002 2.09611 A9 2.14233 -0.00001 -0.00001 -0.00002 -0.00002 2.14231 A10 2.04476 0.00000 0.00001 0.00000 0.00000 2.04476 A11 2.14233 -0.00001 -0.00001 -0.00002 -0.00002 2.14231 A12 2.09609 0.00001 -0.00001 0.00002 0.00002 2.09611 A13 2.13220 0.00000 0.00001 -0.00001 -0.00001 2.13220 A14 2.03050 0.00000 0.00000 0.00000 0.00001 2.03050 A15 2.12049 0.00000 -0.00001 0.00001 0.00000 2.12049 A16 2.10622 0.00000 0.00000 0.00001 0.00001 2.10623 A17 2.04755 0.00000 0.00000 -0.00001 0.00000 2.04754 A18 2.12942 0.00000 -0.00001 0.00000 0.00000 2.12942 A19 2.15343 0.00000 -0.00002 0.00000 -0.00002 2.15341 A20 2.15864 0.00000 0.00002 0.00001 0.00003 2.15867 A21 1.97112 0.00000 0.00000 -0.00001 -0.00001 1.97111 A22 2.15343 0.00000 -0.00002 0.00000 -0.00002 2.15341 A23 2.15864 0.00000 0.00002 0.00001 0.00003 2.15867 A24 1.97112 0.00000 0.00000 -0.00001 -0.00001 1.97111 D1 0.00023 0.00000 -0.00019 0.00001 -0.00019 0.00005 D2 3.14151 0.00000 0.00007 -0.00001 0.00006 3.14157 D3 -3.14132 0.00000 -0.00024 0.00002 -0.00022 -3.14154 D4 -0.00004 0.00000 0.00002 0.00001 0.00003 -0.00001 D5 0.00141 0.00000 -0.00114 0.00005 -0.00110 0.00031 D6 -3.14022 0.00000 -0.00110 0.00003 -0.00107 -3.14129 D7 -3.14022 0.00000 -0.00110 0.00004 -0.00107 -3.14129 D8 0.00134 0.00000 -0.00106 0.00002 -0.00104 0.00030 D9 -0.00329 0.00000 0.00268 -0.00011 0.00257 -0.00072 D10 3.13792 0.00000 0.00299 -0.00011 0.00288 3.14080 D11 3.13860 0.00000 0.00244 -0.00010 0.00234 3.14094 D12 -0.00337 0.00000 0.00274 -0.00010 0.00264 -0.00073 D13 0.00465 0.00000 -0.00379 0.00016 -0.00364 0.00101 D14 -3.13656 0.00000 -0.00411 0.00016 -0.00394 -3.14050 D15 -3.13655 0.00000 -0.00410 0.00016 -0.00395 -3.14050 D16 0.00543 0.00000 -0.00442 0.00017 -0.00425 0.00118 D17 0.00042 0.00000 -0.00035 0.00002 -0.00033 0.00009 D18 -3.14104 0.00000 -0.00045 0.00002 -0.00044 -3.14148 D19 -3.14157 0.00000 -0.00003 0.00001 -0.00002 -3.14159 D20 0.00015 0.00000 -0.00013 0.00001 -0.00012 0.00003 D21 -0.00329 0.00000 0.00268 -0.00011 0.00258 -0.00071 D22 3.13860 0.00000 0.00244 -0.00009 0.00234 3.14094 D23 3.13792 0.00000 0.00299 -0.00012 0.00287 3.14080 D24 -0.00337 0.00000 0.00274 -0.00010 0.00264 -0.00073 D25 -3.14157 0.00000 -0.00003 0.00001 -0.00002 -3.14159 D26 0.00015 0.00000 -0.00013 0.00002 -0.00012 0.00003 D27 0.00042 0.00000 -0.00035 0.00001 -0.00034 0.00009 D28 -3.14104 0.00000 -0.00046 0.00002 -0.00043 -3.14148 D29 0.00023 0.00000 -0.00019 0.00001 -0.00019 0.00005 D30 -3.14132 0.00000 -0.00024 0.00002 -0.00022 -3.14154 D31 3.14151 0.00000 0.00007 -0.00001 0.00006 3.14157 D32 -0.00004 0.00000 0.00002 0.00001 0.00003 -0.00001 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.009241 0.001800 NO RMS Displacement 0.002650 0.001200 NO Predicted change in Energy=-1.652745D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848825 -0.729142 0.003911 2 6 0 0.690531 -1.416225 0.007421 3 6 0 -0.620443 -0.743698 0.003551 4 6 0 -0.620395 0.743736 -0.003547 5 6 0 0.690622 1.416179 -0.007422 6 6 0 1.848871 0.729022 -0.003917 7 1 0 -1.762560 -2.549835 0.011506 8 1 0 2.816098 -1.228753 0.006735 9 1 0 0.674953 -2.506129 0.013249 10 6 0 -1.750539 -1.470414 0.006357 11 6 0 -1.750445 1.470524 -0.006347 12 1 0 0.675113 2.506084 -0.013250 13 1 0 2.816177 1.228571 -0.006744 14 1 0 -1.762397 2.549946 -0.011495 15 1 0 -2.740364 -1.038510 0.003689 16 1 0 -2.740297 1.038684 -0.003674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469310 1.473418 0.000000 4 C 2.875147 2.526674 1.487451 0.000000 5 C 2.438025 2.832443 2.526674 1.473418 0.000000 6 C 1.458185 2.438025 2.875147 2.469310 1.346751 7 H 4.044389 2.702360 2.136967 3.486026 4.663446 8 H 1.088686 2.133818 3.470605 3.962361 3.393157 9 H 2.129729 1.090031 2.187306 3.498547 3.922394 10 C 3.674903 2.441672 1.343593 2.485917 3.780460 11 C 4.218220 3.780460 2.485917 1.343593 2.441672 12 H 3.441596 3.922394 3.498547 2.187306 1.090031 13 H 2.183695 3.393157 3.962361 3.470605 2.133818 14 H 4.877866 4.663446 3.486026 2.136967 2.702360 15 H 4.599604 3.451626 2.140322 2.769607 4.218683 16 H 4.917856 4.218683 2.769607 2.140322 3.451626 6 7 8 9 10 6 C 0.000000 7 H 4.877866 0.000000 8 H 2.183695 4.765437 0.000000 9 H 3.441596 2.437906 2.493238 0.000000 10 C 4.218220 1.079501 4.573027 2.637379 0.000000 11 C 3.674903 4.020417 5.304676 4.657973 2.940965 12 H 2.129729 5.612948 4.305023 5.012283 4.657973 13 H 1.088686 5.936457 2.457361 4.305023 5.304676 14 H 4.044389 5.099833 5.936457 5.612948 4.020417 15 H 4.917856 1.800073 5.559718 3.717309 1.079954 16 H 4.599604 3.719364 6.001242 4.922390 2.697275 11 12 13 14 15 11 C 0.000000 12 H 2.637379 0.000000 13 H 4.573027 2.493238 0.000000 14 H 1.079501 2.437906 4.765437 0.000000 15 H 2.697275 4.922390 6.001242 3.719364 0.000000 16 H 1.079954 3.717309 5.559718 1.800073 2.077207 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 1.848868 -0.729093 0.000389 2 6 0 0.690596 -1.416221 0.000574 3 6 0 -0.620399 -0.743726 -0.000048 4 6 0 -0.620399 0.743726 0.000047 5 6 0 0.690597 1.416221 -0.000574 6 6 0 1.848868 0.729093 -0.000389 7 1 0 -1.762459 -2.549916 -0.000827 8 1 0 2.816157 -1.228680 0.000800 9 1 0 0.675053 -2.506141 0.001132 10 6 0 -1.750472 -1.470482 -0.000758 11 6 0 -1.750472 1.470482 0.000758 12 1 0 0.675053 2.506141 -0.001132 13 1 0 2.816157 1.228680 -0.000799 14 1 0 -1.762459 2.549917 0.000829 15 1 0 -2.740311 -1.038603 -0.001339 16 1 0 -2.740310 1.038603 0.001341 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179939 2.3557990 1.3601058 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 186.6671346209 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: "H:\Transition structures\Exercise_3_xylylene_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) = 0.872904795792E-01 A.U. after 9 cycles NFock= 8 Conv=0.27D-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 -0.000001913 0.000000151 -0.000000237 2 6 0.000001148 0.000000134 -0.000000280 3 6 -0.000000275 -0.000003864 0.000000251 4 6 -0.000000306 0.000003867 -0.000000201 5 6 0.000001158 -0.000000149 0.000000189 6 6 -0.000001919 -0.000000146 0.000000263 7 1 -0.000000669 0.000000497 -0.000000044 8 1 0.000001145 -0.000000092 -0.000000103 9 1 -0.000000666 -0.000000234 0.000000171 10 6 0.000002452 0.000000028 0.000000237 11 6 0.000002461 -0.000000022 -0.000000018 12 1 -0.000000667 0.000000239 -0.000000171 13 1 0.000001147 0.000000091 0.000000097 14 1 -0.000000668 -0.000000498 -0.000000050 15 1 -0.000001213 0.000000201 -0.000000198 16 1 -0.000001216 -0.000000204 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003867 RMS 0.000001125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002784 RMS 0.000000590 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 6 7 8 9 10 11 12 13 14 15 DE= -1.89D-09 DEPred=-1.65D-09 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.11D-02 DXMaxT set to 4.81D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.01307 0.01496 0.01720 0.01796 Eigenvalues --- 0.01912 0.02050 0.02369 0.02492 0.02594 Eigenvalues --- 0.02600 0.02601 0.04139 0.12507 0.15844 Eigenvalues --- 0.15942 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16270 0.21399 0.22000 0.22706 0.24443 Eigenvalues --- 0.25000 0.29458 0.32778 0.33280 0.33350 Eigenvalues --- 0.34186 0.34221 0.34251 0.34786 0.34941 Eigenvalues --- 0.36048 0.37537 0.41027 0.52673 0.52907 Eigenvalues --- 0.56725 0.76232 Eigenvalue 1 is 1.37D-05 Eigenvector: D16 D14 D15 D13 D23 1 0.38420 0.35643 0.35632 0.32854 -0.25973 D10 D24 D12 D9 D21 1 -0.25966 -0.23872 -0.23863 -0.23266 -0.23262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.64454003D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.16635 -0.21231 0.03023 0.04632 -0.03059 Iteration 1 RMS(Cart)= 0.00002867 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78436 0.00000 0.00000 0.00000 0.00000 2.78435 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81088 0.00000 0.00000 0.00001 0.00001 2.81089 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.78436 0.00000 0.00000 0.00000 0.00000 2.78435 R9 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00001 2.04082 R15 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04082 0.00000 0.00000 0.00000 0.00001 2.04082 A1 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A2 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A3 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A4 2.13220 0.00000 0.00000 0.00000 0.00000 2.13219 A5 2.12049 0.00000 0.00000 0.00000 0.00001 2.12049 A6 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A7 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A8 2.09611 0.00000 0.00000 0.00000 0.00000 2.09612 A9 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A10 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A11 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A12 2.09611 0.00000 0.00000 0.00000 0.00000 2.09612 A13 2.13220 0.00000 0.00000 0.00000 0.00000 2.13219 A14 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A15 2.12049 0.00000 0.00000 0.00000 0.00001 2.12049 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15341 0.00000 0.00001 0.00000 0.00001 2.15342 A20 2.15867 0.00000 -0.00001 0.00000 0.00000 2.15866 A21 1.97111 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15341 0.00000 0.00001 0.00000 0.00001 2.15342 A23 2.15867 0.00000 -0.00001 0.00000 0.00000 2.15866 A24 1.97111 0.00000 0.00000 0.00000 0.00000 1.97110 D1 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D2 3.14157 0.00000 0.00000 0.00000 0.00001 3.14158 D3 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.00031 0.00000 -0.00001 -0.00001 -0.00002 0.00029 D6 -3.14129 0.00000 0.00000 -0.00001 -0.00002 -3.14130 D7 -3.14129 0.00000 0.00000 -0.00001 -0.00002 -3.14131 D8 0.00030 0.00000 0.00000 -0.00001 -0.00002 0.00028 D9 -0.00072 0.00000 0.00001 0.00002 0.00003 -0.00069 D10 3.14080 0.00000 0.00001 0.00002 0.00003 3.14083 D11 3.14094 0.00000 0.00001 0.00002 0.00003 3.14097 D12 -0.00073 0.00000 0.00000 0.00002 0.00002 -0.00071 D13 0.00101 0.00000 -0.00001 -0.00003 -0.00004 0.00097 D14 -3.14050 0.00000 -0.00001 -0.00003 -0.00004 -3.14054 D15 -3.14050 0.00000 -0.00001 -0.00003 -0.00004 -3.14054 D16 0.00118 0.00000 -0.00001 -0.00003 -0.00004 0.00113 D17 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D18 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D21 -0.00071 0.00000 0.00001 0.00002 0.00003 -0.00069 D22 3.14094 0.00000 0.00001 0.00002 0.00002 3.14097 D23 3.14080 0.00000 0.00001 0.00002 0.00003 3.14083 D24 -0.00073 0.00000 0.00000 0.00002 0.00003 -0.00070 D25 -3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D26 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D27 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D28 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D29 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D30 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D31 3.14157 0.00000 0.00000 0.00000 0.00001 3.14158 D32 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000092 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-5.475459D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.09 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0795 -DE/DX = 0.0 ! ! R14 R(10,15) 1.08 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(11,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.678 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0065 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3155 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1658 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.495 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3392 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1563 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.0984 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7453 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1563 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7453 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.0984 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1658 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.3392 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.495 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.678 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3155 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0065 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.3815 -DE/DX = 0.0 ! ! A20 A(3,10,15) 123.6824 -DE/DX = 0.0 ! ! A21 A(7,10,15) 112.9361 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.3815 -DE/DX = 0.0 ! ! A23 A(4,11,16) 123.6824 -DE/DX = 0.0 ! ! A24 A(14,11,16) 112.9361 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0027 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9987 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9969 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0008 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0179 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9825 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.9825 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.017 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.041 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.9545 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9627 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.0418 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.058 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.9373 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.9373 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0674 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.0051 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -179.9935 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -179.9996 -DE/DX = 0.0 ! ! D20 D(4,3,10,15) 0.0017 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.041 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.9628 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 179.9545 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -0.0418 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -179.9998 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 0.0018 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) 0.0051 -DE/DX = 0.0 ! ! D28 D(5,4,11,16) -179.9933 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0026 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) -179.9969 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 179.9987 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) -0.0008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848825 -0.729142 0.003911 2 6 0 0.690531 -1.416225 0.007421 3 6 0 -0.620443 -0.743698 0.003551 4 6 0 -0.620395 0.743736 -0.003547 5 6 0 0.690622 1.416179 -0.007422 6 6 0 1.848871 0.729022 -0.003917 7 1 0 -1.762560 -2.549835 0.011506 8 1 0 2.816098 -1.228753 0.006735 9 1 0 0.674953 -2.506129 0.013249 10 6 0 -1.750539 -1.470414 0.006357 11 6 0 -1.750445 1.470524 -0.006347 12 1 0 0.675113 2.506084 -0.013250 13 1 0 2.816177 1.228571 -0.006744 14 1 0 -1.762397 2.549946 -0.011495 15 1 0 -2.740364 -1.038510 0.003689 16 1 0 -2.740297 1.038684 -0.003674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469310 1.473418 0.000000 4 C 2.875147 2.526674 1.487451 0.000000 5 C 2.438025 2.832443 2.526674 1.473418 0.000000 6 C 1.458185 2.438025 2.875147 2.469310 1.346751 7 H 4.044389 2.702360 2.136967 3.486026 4.663446 8 H 1.088686 2.133818 3.470605 3.962361 3.393157 9 H 2.129729 1.090031 2.187306 3.498547 3.922394 10 C 3.674903 2.441672 1.343593 2.485917 3.780460 11 C 4.218220 3.780460 2.485917 1.343593 2.441672 12 H 3.441596 3.922394 3.498547 2.187306 1.090031 13 H 2.183695 3.393157 3.962361 3.470605 2.133818 14 H 4.877866 4.663446 3.486026 2.136967 2.702360 15 H 4.599604 3.451626 2.140322 2.769607 4.218683 16 H 4.917856 4.218683 2.769607 2.140322 3.451626 6 7 8 9 10 6 C 0.000000 7 H 4.877866 0.000000 8 H 2.183695 4.765437 0.000000 9 H 3.441596 2.437906 2.493238 0.000000 10 C 4.218220 1.079501 4.573027 2.637379 0.000000 11 C 3.674903 4.020417 5.304676 4.657973 2.940965 12 H 2.129729 5.612948 4.305023 5.012283 4.657973 13 H 1.088686 5.936457 2.457361 4.305023 5.304676 14 H 4.044389 5.099833 5.936457 5.612948 4.020417 15 H 4.917856 1.800073 5.559718 3.717309 1.079954 16 H 4.599604 3.719364 6.001242 4.922390 2.697275 11 12 13 14 15 11 C 0.000000 12 H 2.637379 0.000000 13 H 4.573027 2.493238 0.000000 14 H 1.079501 2.437906 4.765437 0.000000 15 H 2.697275 4.922390 6.001242 3.719364 0.000000 16 H 1.079954 3.717309 5.559718 1.800073 2.077207 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 1.848868 -0.729093 0.000389 2 6 0 0.690596 -1.416221 0.000574 3 6 0 -0.620399 -0.743726 -0.000048 4 6 0 -0.620399 0.743726 0.000047 5 6 0 0.690597 1.416221 -0.000574 6 6 0 1.848868 0.729093 -0.000389 7 1 0 -1.762459 -2.549916 -0.000827 8 1 0 2.816157 -1.228680 0.000800 9 1 0 0.675053 -2.506141 0.001132 10 6 0 -1.750472 -1.470482 -0.000758 11 6 0 -1.750472 1.470482 0.000758 12 1 0 0.675053 2.506141 -0.001132 13 1 0 2.816157 1.228680 -0.000799 14 1 0 -1.762459 2.549917 0.000829 15 1 0 -2.740311 -1.038603 -0.001339 16 1 0 -2.740310 1.038603 0.001341 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179939 2.3557990 1.3601058 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19248 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169427 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937889 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937889 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169427 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853872 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849265 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366008 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366008 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849265 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853872 0.000000 0.000000 0.000000 14 H 0.000000 0.843597 0.000000 0.000000 15 H 0.000000 0.000000 0.841795 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C -0.138147 2 C -0.169427 3 C 0.062111 4 C 0.062111 5 C -0.169427 6 C -0.138147 7 H 0.156403 8 H 0.146128 9 H 0.150735 10 C -0.366008 11 C -0.366008 12 H 0.150735 13 H 0.146128 14 H 0.156403 15 H 0.158205 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007981 2 C -0.018692 3 C 0.062111 4 C 0.062111 5 C -0.018692 6 C 0.007981 10 C -0.051400 11 C -0.051400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866671346209D+02 E-N=-3.231312688287D+02 KE=-2.480824241829D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RPM6|ZDO|C8H8|CYP15|23-Jan-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,1.8488245329,-0.7291419484,0.003910979|C,0.6905313122, -1.4162245006,0.0074207631|C,-0.6204425271,-0.7436980229,0.0035505273| C,-0.6203949365,0.7437364555,-0.0035469783|C,0.6906218699,1.4161791193 ,-0.0074218948|C,1.8488711577,0.7290224734,-0.0039168629|H,-1.76256017 79,-2.5498349384,0.011506337|H,2.8160980309,-1.2287526487,0.0067350296 |H,0.6749528972,-2.506128822,0.0132488881|C,-1.7505393855,-1.470413509 7,0.0063567552|C,-1.7504453497,1.4705241984,-0.0063473456|H,0.67511313 55,2.5060844239,-0.0132496687|H,2.8161765925,1.2285713106,-0.006744403 9|H,-1.7623971512,2.5499464054,-0.0114946042|H,-2.7403637185,-1.038510 2068,0.0036893452|H,-2.7402972823,1.0386842111,-0.0036738662||Version= EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=2.740e-009|RMSF=1.125e-00 6|Dipole=0.0971172,-0.0000031,0.0000014|PG=C01 [X(C8H8)]||@ AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 14:36:26 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: "H:\Transition structures\Exercise_3_xylylene_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.8488245329,-0.7291419484,0.003910979 C,0,0.6905313122,-1.4162245006,0.0074207631 C,0,-0.6204425271,-0.7436980229,0.0035505273 C,0,-0.6203949365,0.7437364555,-0.0035469783 C,0,0.6906218699,1.4161791193,-0.0074218948 C,0,1.8488711577,0.7290224734,-0.0039168629 H,0,-1.7625601779,-2.5498349384,0.011506337 H,0,2.8160980309,-1.2287526487,0.0067350296 H,0,0.6749528972,-2.506128822,0.0132488881 C,0,-1.7505393855,-1.4704135097,0.0063567552 C,0,-1.7504453497,1.4705241984,-0.0063473456 H,0,0.6751131355,2.5060844239,-0.0132496687 H,0,2.8161765925,1.2285713106,-0.0067444039 H,0,-1.7623971512,2.5499464054,-0.0114946042 H,0,-2.7403637185,-1.0385102068,0.0036893452 H,0,-2.7402972823,1.0386842111,-0.0036738662 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4582 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3436 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.08 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.678 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.0065 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.3155 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1658 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.495 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.3392 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1563 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.0984 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.7453 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1563 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7453 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.0984 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1658 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.3392 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.495 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.678 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.3155 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 122.0065 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.3815 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 123.6824 calculate D2E/DX2 analytically ! ! A21 A(7,10,15) 112.9361 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.3815 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 123.6824 calculate D2E/DX2 analytically ! ! A24 A(14,11,16) 112.9361 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0027 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9987 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.9969 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0008 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0179 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9825 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.9825 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.017 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.041 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 179.9545 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9627 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -0.0418 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.058 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -179.9373 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -179.9373 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0674 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 0.0051 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -179.9935 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -179.9996 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,15) 0.0017 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.041 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 179.9628 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 179.9545 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -0.0418 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -179.9998 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 0.0018 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) 0.0051 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,16) -179.9933 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.0026 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) -179.9969 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) 179.9987 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) -0.0008 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 1.848825 -0.729142 0.003911 2 6 0 0.690531 -1.416225 0.007421 3 6 0 -0.620443 -0.743698 0.003551 4 6 0 -0.620395 0.743736 -0.003547 5 6 0 0.690622 1.416179 -0.007422 6 6 0 1.848871 0.729022 -0.003917 7 1 0 -1.762560 -2.549835 0.011506 8 1 0 2.816098 -1.228753 0.006735 9 1 0 0.674953 -2.506129 0.013249 10 6 0 -1.750539 -1.470414 0.006357 11 6 0 -1.750445 1.470524 -0.006347 12 1 0 0.675113 2.506084 -0.013250 13 1 0 2.816177 1.228571 -0.006744 14 1 0 -1.762397 2.549946 -0.011495 15 1 0 -2.740364 -1.038510 0.003689 16 1 0 -2.740297 1.038684 -0.003674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469310 1.473418 0.000000 4 C 2.875147 2.526674 1.487451 0.000000 5 C 2.438025 2.832443 2.526674 1.473418 0.000000 6 C 1.458185 2.438025 2.875147 2.469310 1.346751 7 H 4.044389 2.702360 2.136967 3.486026 4.663446 8 H 1.088686 2.133818 3.470605 3.962361 3.393157 9 H 2.129729 1.090031 2.187306 3.498547 3.922394 10 C 3.674903 2.441672 1.343593 2.485917 3.780460 11 C 4.218220 3.780460 2.485917 1.343593 2.441672 12 H 3.441596 3.922394 3.498547 2.187306 1.090031 13 H 2.183695 3.393157 3.962361 3.470605 2.133818 14 H 4.877866 4.663446 3.486026 2.136967 2.702360 15 H 4.599604 3.451626 2.140322 2.769607 4.218683 16 H 4.917856 4.218683 2.769607 2.140322 3.451626 6 7 8 9 10 6 C 0.000000 7 H 4.877866 0.000000 8 H 2.183695 4.765437 0.000000 9 H 3.441596 2.437906 2.493238 0.000000 10 C 4.218220 1.079501 4.573027 2.637379 0.000000 11 C 3.674903 4.020417 5.304676 4.657973 2.940965 12 H 2.129729 5.612948 4.305023 5.012283 4.657973 13 H 1.088686 5.936457 2.457361 4.305023 5.304676 14 H 4.044389 5.099833 5.936457 5.612948 4.020417 15 H 4.917856 1.800073 5.559718 3.717309 1.079954 16 H 4.599604 3.719364 6.001242 4.922390 2.697275 11 12 13 14 15 11 C 0.000000 12 H 2.637379 0.000000 13 H 4.573027 2.493238 0.000000 14 H 1.079501 2.437906 4.765437 0.000000 15 H 2.697275 4.922390 6.001242 3.719364 0.000000 16 H 1.079954 3.717309 5.559718 1.800073 2.077207 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 1.848868 -0.729093 0.000389 2 6 0 0.690596 -1.416221 0.000574 3 6 0 -0.620399 -0.743726 -0.000048 4 6 0 -0.620399 0.743726 0.000047 5 6 0 0.690597 1.416221 -0.000574 6 6 0 1.848868 0.729093 -0.000389 7 1 0 -1.762459 -2.549916 -0.000827 8 1 0 2.816157 -1.228680 0.000800 9 1 0 0.675053 -2.506141 0.001132 10 6 0 -1.750472 -1.470482 -0.000758 11 6 0 -1.750472 1.470482 0.000758 12 1 0 0.675053 2.506141 -0.001132 13 1 0 2.816157 1.228680 -0.000799 14 1 0 -1.762459 2.549917 0.000829 15 1 0 -2.740311 -1.038603 -0.001339 16 1 0 -2.740310 1.038603 0.001341 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179939 2.3557990 1.3601058 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 186.6671346209 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: "H:\Transition structures\Exercise_3_xylylene_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) = 0.872904795798E-01 A.U. after 2 cycles NFock= 1 Conv=0.42D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19248 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169427 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937889 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937889 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169427 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853872 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849265 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366008 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366008 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849265 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853872 0.000000 0.000000 0.000000 14 H 0.000000 0.843597 0.000000 0.000000 15 H 0.000000 0.000000 0.841795 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C -0.138147 2 C -0.169427 3 C 0.062111 4 C 0.062111 5 C -0.169427 6 C -0.138147 7 H 0.156403 8 H 0.146128 9 H 0.150735 10 C -0.366008 11 C -0.366008 12 H 0.150735 13 H 0.146128 14 H 0.156403 15 H 0.158205 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007981 2 C -0.018692 3 C 0.062111 4 C 0.062111 5 C -0.018692 6 C 0.007981 10 C -0.051400 11 C -0.051400 APT charges: 1 1 C -0.153134 2 C -0.193723 3 C 0.072237 4 C 0.072237 5 C -0.193723 6 C -0.153134 7 H 0.221132 8 H 0.178364 9 H 0.172881 10 C -0.463324 11 C -0.463324 12 H 0.172881 13 H 0.178364 14 H 0.221132 15 H 0.165543 16 H 0.165543 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025230 2 C -0.020841 3 C 0.072237 4 C 0.072237 5 C -0.020841 6 C 0.025230 10 C -0.076650 11 C -0.076650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866671346209D+02 E-N=-3.231312688305D+02 KE=-2.480824241769D+01 Exact polarizability: 107.319 0.000 101.901 0.000 0.015 13.023 Approx polarizability: 84.768 0.000 65.482 0.000 0.005 8.422 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.0125 -0.1901 -0.0034 0.3887 1.9121 2.1434 Low frequencies --- 5.7076 194.4207 337.1267 Diagonal vibrational polarizability: 2.6906522 2.6604538 10.8007449 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 -- 5.7075 194.4207 337.1267 Red. masses -- 3.1293 3.1731 2.5155 Frc consts -- 0.0001 0.0707 0.1684 IR Inten -- 0.0000 0.8178 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 2 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 -0.03 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 0.01 0.00 0.00 0.15 0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 0.03 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 -0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 8 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 0.01 0.00 9 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 -0.03 0.00 10 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 0.23 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 -0.35 0.00 0.00 0.40 0.02 0.03 0.00 13 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 14 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 15 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 0.49 0.00 16 1 0.00 0.00 0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 4 5 6 A A A Frequencies -- 386.2897 410.9485 419.8436 Red. masses -- 2.0941 2.2754 2.9206 Frc consts -- 0.1841 0.2264 0.3033 IR Inten -- 0.0000 9.3250 2.1014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.07 0.02 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 0.10 0.00 0.00 0.20 -0.02 0.19 0.00 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.07 0.02 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 -0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 8 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 9 1 0.00 0.00 -0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 10 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 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 0.10 0.00 0.00 -0.45 0.22 0.02 0.00 13 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 14 1 0.00 0.00 0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 15 1 0.00 0.00 0.30 0.00 0.00 0.13 0.06 -0.32 0.00 16 1 0.00 0.00 -0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 7 8 9 A A A Frequencies -- 473.5204 553.9559 576.4520 Red. masses -- 4.7292 6.8550 1.0732 Frc consts -- 0.6248 1.2394 0.2101 IR Inten -- 0.4047 0.8629 12.3135 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 0.01 2 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 -0.02 3 6 0.19 0.01 0.00 -0.17 0.02 0.00 0.00 0.00 0.05 4 6 -0.19 0.01 0.00 -0.17 -0.02 0.00 0.00 0.00 0.05 5 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 -0.02 6 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 0.01 7 1 -0.13 0.18 0.00 -0.16 -0.02 0.00 0.00 0.00 0.43 8 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 -0.11 9 1 0.08 -0.11 0.00 0.04 0.33 0.00 0.00 0.00 -0.25 10 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.01 11 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 -0.01 12 1 -0.08 -0.11 0.00 0.04 -0.33 0.00 0.00 0.00 -0.25 13 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 -0.11 14 1 0.13 0.18 0.00 -0.16 0.02 0.00 0.00 0.00 0.43 15 1 0.20 0.40 0.00 -0.17 -0.03 0.00 0.00 0.00 -0.48 16 1 -0.20 0.40 0.00 -0.17 0.03 0.00 0.00 0.00 -0.48 10 11 12 A A A Frequencies -- 594.9819 707.7347 805.4784 Red. masses -- 1.1189 2.6659 1.2631 Frc consts -- 0.2334 0.7868 0.4828 IR Inten -- 0.0000 0.0000 73.0265 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 2 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 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 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 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 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 8 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 9 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 10 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 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 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 13 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 14 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 15 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 16 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.6036 836.6667 895.7760 Red. masses -- 5.9971 3.4511 1.5249 Frc consts -- 2.3620 1.4233 0.7209 IR Inten -- 1.9304 0.7519 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.17 0.00 -0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 0.23 0.00 -0.12 0.16 0.00 0.00 0.00 -0.10 3 6 -0.13 0.01 0.00 0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 0.01 0.00 0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 0.23 0.00 -0.12 -0.16 0.00 0.00 0.00 0.10 6 6 -0.31 -0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 0.08 7 1 -0.02 -0.07 0.00 0.49 0.13 0.00 0.00 0.00 -0.06 8 1 0.34 -0.05 0.00 -0.14 -0.11 0.00 0.00 0.00 0.39 9 1 -0.09 0.21 0.00 -0.26 0.15 0.00 0.00 0.00 0.56 10 6 -0.15 -0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 11 6 0.15 -0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 12 1 0.09 0.21 0.00 -0.26 -0.15 0.00 0.00 0.00 -0.56 13 1 -0.34 -0.05 0.00 -0.14 0.11 0.00 0.00 0.00 -0.39 14 1 0.02 -0.07 0.00 0.49 -0.13 0.00 0.00 0.00 0.06 15 1 -0.22 -0.23 0.00 0.03 -0.11 0.00 0.00 0.00 -0.10 16 1 0.22 -0.23 0.00 0.03 0.11 0.00 0.00 0.00 0.10 16 17 18 A A A Frequencies -- 951.4860 954.1770 958.9096 Red. masses -- 1.5681 1.5648 1.4496 Frc consts -- 0.8364 0.8394 0.7853 IR Inten -- 5.9321 2.6766 0.0356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 2 6 -0.05 0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 3 6 0.03 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 4 6 0.03 0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 5 6 -0.05 -0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 6 6 -0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 7 1 -0.43 -0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 8 1 -0.08 -0.05 0.00 0.08 0.17 0.00 0.00 0.00 -0.42 9 1 -0.05 0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 10 6 0.09 -0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 11 6 0.09 0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 12 1 -0.05 -0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 13 1 -0.08 0.05 0.00 -0.08 0.17 0.00 0.00 0.00 -0.42 14 1 -0.43 0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 15 1 0.27 0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 16 1 0.27 -0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 983.7610 1029.2074 1036.7959 Red. masses -- 1.6672 1.3926 1.3614 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0000 187.9474 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.01 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 0.02 0.00 0.00 0.05 0.00 0.00 -0.04 5 6 0.00 0.00 -0.10 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 0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 8 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 0.01 9 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 10 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.12 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 0.37 0.00 0.00 0.06 0.00 0.00 -0.07 13 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 0.01 14 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 -0.49 15 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 16 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.1379 1163.6166 1194.5537 Red. masses -- 1.8780 1.4190 1.0639 Frc consts -- 1.3368 1.1320 0.8944 IR Inten -- 3.3480 16.1382 3.3854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 3 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 4 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 5 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 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 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 8 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 9 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 10 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 11 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 12 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 13 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 14 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 15 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 16 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 25 26 27 A A A Frequencies -- 1268.0697 1314.9771 1330.1123 Red. masses -- 1.3564 1.2502 1.1721 Frc consts -- 1.2850 1.2737 1.2217 IR Inten -- 0.0114 7.3995 33.1737 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.05 0.00 0.02 -0.05 0.00 2 6 -0.01 0.03 0.00 0.07 -0.04 0.00 -0.02 -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 -0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 -0.02 0.00 5 6 0.01 0.03 0.00 -0.07 -0.04 0.00 -0.02 0.02 0.00 6 6 0.00 0.02 0.00 -0.01 0.05 0.00 0.02 0.05 0.00 7 1 0.14 0.02 0.00 -0.43 0.01 0.00 0.44 -0.02 0.00 8 1 0.00 0.04 0.00 -0.17 -0.33 0.00 0.06 0.04 0.00 9 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 0.21 -0.02 0.00 10 6 -0.01 0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 11 6 0.01 0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 12 1 0.67 0.04 0.00 0.16 -0.02 0.00 0.21 0.02 0.00 13 1 0.00 0.04 0.00 0.17 -0.33 0.00 0.06 -0.04 0.00 14 1 -0.14 0.02 0.00 0.43 0.01 0.00 0.44 0.02 0.00 15 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 0.18 0.46 0.00 16 1 0.04 -0.08 0.00 0.14 -0.34 0.00 0.18 -0.46 0.00 28 29 30 A A A Frequencies -- 1354.6432 1378.1339 1414.9263 Red. masses -- 1.5154 1.7720 6.0127 Frc consts -- 1.6384 1.9829 7.0923 IR Inten -- 2.0688 4.0706 23.3455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 2 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.00 3 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 4 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 5 6 0.08 0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.00 6 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 7 1 -0.34 0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 8 1 0.15 0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 9 1 0.20 0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 10 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 11 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 12 1 -0.20 0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 13 1 -0.15 0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 14 1 0.34 0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 15 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 16 1 0.15 -0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 31 32 33 A A A Frequencies -- 1715.7552 1748.5739 1748.6527 Red. masses -- 10.1087 9.7327 9.4672 Frc consts -- 17.5331 17.5328 17.0561 IR Inten -- 0.3036 1.3470 0.8829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 0.00 -0.11 -0.11 0.00 -0.25 -0.14 0.00 2 6 0.40 0.18 0.00 0.07 0.07 0.00 0.22 0.11 0.00 3 6 -0.14 -0.08 0.00 0.36 0.31 0.00 0.32 0.18 0.00 4 6 -0.14 0.08 0.00 0.36 -0.31 0.00 -0.32 0.18 0.00 5 6 0.40 -0.18 0.00 0.07 -0.07 0.00 -0.22 0.11 0.00 6 6 -0.31 0.30 0.00 -0.11 0.11 0.00 0.25 -0.14 0.00 7 1 0.01 0.06 0.00 -0.02 -0.19 0.00 0.03 -0.17 0.00 8 1 -0.22 -0.05 0.00 -0.08 0.00 0.00 -0.04 0.19 0.00 9 1 -0.04 0.16 0.00 0.11 0.07 0.00 0.04 0.11 0.00 10 6 0.07 0.06 0.00 -0.31 -0.21 0.00 -0.28 -0.17 0.00 11 6 0.07 -0.06 0.00 -0.31 0.21 0.00 0.28 -0.17 0.00 12 1 -0.04 -0.16 0.00 0.11 -0.07 0.00 -0.04 0.11 0.00 13 1 -0.22 0.05 0.00 -0.08 0.00 0.00 0.04 0.19 0.00 14 1 0.01 -0.06 0.00 -0.02 0.19 0.00 -0.03 -0.17 0.00 15 1 0.03 -0.01 0.00 -0.18 0.09 0.00 -0.16 0.09 0.00 16 1 0.03 0.01 0.00 -0.18 -0.09 0.00 0.16 0.09 0.00 34 35 36 A A A Frequencies -- 1766.0086 2726.9619 2727.0340 Red. masses -- 9.7945 1.0956 1.0941 Frc consts -- 17.9978 4.8004 4.7941 IR Inten -- 0.0367 42.8851 37.6091 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.14 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.12 0.00 0.04 0.46 0.00 0.04 0.47 0.00 8 1 0.04 -0.20 0.00 -0.01 0.01 0.00 -0.03 0.02 0.00 9 1 0.10 -0.15 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 10 6 -0.19 -0.12 0.00 0.04 -0.05 0.00 0.04 -0.05 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 -0.15 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 13 1 -0.04 -0.20 0.00 -0.01 -0.01 0.00 0.03 0.02 0.00 14 1 -0.02 -0.12 0.00 0.04 -0.46 0.00 -0.04 0.47 0.00 15 1 -0.10 0.04 0.00 -0.49 0.18 0.00 -0.49 0.18 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 -- 2744.9844 2748.5989 2755.6161 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.5495 39.1321 98.2899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 2 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 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 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 8 1 0.40 -0.20 0.00 0.32 -0.16 0.00 0.49 -0.25 0.00 9 1 0.01 0.54 0.00 0.01 0.60 0.00 -0.01 -0.44 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.54 0.00 0.01 -0.60 0.00 0.01 -0.44 0.00 13 1 -0.40 -0.20 0.00 0.32 0.16 0.00 -0.49 -0.25 0.00 14 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 15 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 16 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 40 41 42 A A A Frequencies -- 2764.4346 2781.9090 2788.6731 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8076 4.8319 IR Inten -- 190.4358 238.8222 115.3036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.00 0.06 0.00 0.01 0.52 0.00 0.01 0.53 0.00 8 1 0.54 -0.27 0.00 -0.03 0.02 0.00 -0.06 0.03 0.00 9 1 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 0.07 0.00 10 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -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 -0.01 0.35 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 13 1 0.54 0.27 0.00 0.03 0.02 0.00 -0.06 -0.03 0.00 14 1 0.00 -0.06 0.00 -0.01 0.52 0.00 0.01 -0.53 0.00 15 1 0.07 -0.03 0.00 0.43 -0.19 0.00 0.42 -0.18 0.00 16 1 0.07 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.82805 766.084531326.91234 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11306 0.06527 Rotational constants (GHZ): 3.21799 2.35580 1.36011 Zero-point vibrational energy 325780.3 (Joules/Mol) 77.86336 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.21 279.73 485.05 555.78 591.26 (Kelvin) 604.06 681.29 797.02 829.38 856.05 1018.27 1158.90 1176.35 1203.78 1288.82 1368.97 1372.85 1379.66 1415.41 1480.80 1491.72 1581.41 1674.18 1718.69 1824.47 1891.96 1913.73 1949.03 1982.82 2035.76 2468.59 2515.80 2515.92 2540.89 3923.49 3923.59 3949.42 3954.62 3964.71 3977.40 4002.54 4012.27 Zero-point correction= 0.124083 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090741 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= 0.178031 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.506 87.177 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 19.505 Vibration 1 0.593 1.987 9.125 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.446 0.923 Vibration 6 0.783 1.427 0.893 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.182905D-41 -41.737774 -96.104776 Total V=0 0.216971D+16 15.336401 35.313368 Vib (Bot) 0.162184D-54 -54.789992 -126.158618 Vib (Bot) 1 0.363062D+02 1.559981 3.591988 Vib (Bot) 2 0.102775D+01 0.011886 0.027369 Vib (Bot) 3 0.551784D+00 -0.258231 -0.594598 Vib (Bot) 4 0.465988D+00 -0.331625 -0.763595 Vib (Bot) 5 0.430216D+00 -0.366314 -0.843468 Vib (Bot) 6 0.418276D+00 -0.378537 -0.871614 Vib (Bot) 7 0.355155D+00 -0.449582 -1.035201 Vib (Bot) 8 0.282217D+00 -0.549416 -1.265077 Vib (Bot) 9 0.265284D+00 -0.576290 -1.326956 Vib (Bot) 10 0.252260D+00 -0.598152 -1.377296 Vib (V=0) 0.192390D+03 2.284183 5.259525 Vib (V=0) 1 0.368096D+02 1.565962 3.605760 Vib (V=0) 2 0.164292D+01 0.215616 0.496474 Vib (V=0) 3 0.124462D+01 0.095038 0.218834 Vib (V=0) 4 0.118348D+01 0.073161 0.168459 Vib (V=0) 5 0.115961D+01 0.064312 0.148084 Vib (V=0) 6 0.115189D+01 0.061409 0.141400 Vib (V=0) 7 0.111330D+01 0.046612 0.107327 Vib (V=0) 8 0.107415D+01 0.031064 0.071528 Vib (V=0) 9 0.106602D+01 0.027764 0.063929 Vib (V=0) 10 0.106003D+01 0.025319 0.058298 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270284D+06 5.431821 12.507229 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001913 0.000000151 -0.000000238 2 6 0.000001148 0.000000134 -0.000000280 3 6 -0.000000275 -0.000003865 0.000000250 4 6 -0.000000305 0.000003867 -0.000000201 5 6 0.000001158 -0.000000149 0.000000189 6 6 -0.000001919 -0.000000146 0.000000264 7 1 -0.000000669 0.000000497 -0.000000043 8 1 0.000001145 -0.000000092 -0.000000103 9 1 -0.000000666 -0.000000234 0.000000171 10 6 0.000002452 0.000000028 0.000000239 11 6 0.000002461 -0.000000022 -0.000000019 12 1 -0.000000667 0.000000239 -0.000000172 13 1 0.000001147 0.000000091 0.000000097 14 1 -0.000000668 -0.000000497 -0.000000050 15 1 -0.000001213 0.000000201 -0.000000199 16 1 -0.000001215 -0.000000204 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003867 RMS 0.000001126 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002784 RMS 0.000000590 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10591 0.10775 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15351 0.16556 Eigenvalues --- 0.18515 0.26236 0.26377 0.26901 0.26946 Eigenvalues --- 0.27529 0.27962 0.28032 0.28087 0.37884 Eigenvalues --- 0.38725 0.39902 0.42610 0.66343 0.71790 Eigenvalues --- 0.75015 0.76601 Angle between quadratic step and forces= 88.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060151 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78436 0.00000 0.00000 0.00000 0.00000 2.78435 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81088 0.00000 0.00000 0.00001 0.00001 2.81089 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.78436 0.00000 0.00000 0.00000 0.00000 2.78435 R9 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00001 0.00001 2.04082 R15 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04082 0.00000 0.00000 0.00001 0.00001 2.04082 A1 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A2 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A3 2.04754 0.00000 0.00000 -0.00001 -0.00001 2.04754 A4 2.13220 0.00000 0.00000 0.00000 0.00000 2.13219 A5 2.12049 0.00000 0.00000 0.00001 0.00001 2.12050 A6 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A7 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A8 2.09611 0.00000 0.00000 0.00000 0.00000 2.09612 A9 2.14231 0.00000 0.00000 -0.00001 -0.00001 2.14230 A10 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A11 2.14231 0.00000 0.00000 -0.00001 -0.00001 2.14230 A12 2.09611 0.00000 0.00000 0.00000 0.00000 2.09612 A13 2.13220 0.00000 0.00000 0.00000 0.00000 2.13219 A14 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A15 2.12049 0.00000 0.00000 0.00001 0.00001 2.12050 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.04754 0.00000 0.00000 -0.00001 -0.00001 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15341 0.00000 0.00000 0.00001 0.00001 2.15342 A20 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A21 1.97111 0.00000 0.00000 -0.00001 -0.00001 1.97110 A22 2.15341 0.00000 0.00000 0.00001 0.00001 2.15342 A23 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A24 1.97111 0.00000 0.00000 -0.00001 -0.00001 1.97110 D1 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D2 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D3 -3.14154 0.00000 0.00000 -0.00004 -0.00004 -3.14158 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00031 0.00000 0.00000 -0.00026 -0.00026 0.00006 D6 -3.14129 0.00000 0.00000 -0.00025 -0.00025 -3.14154 D7 -3.14129 0.00000 0.00000 -0.00025 -0.00025 -3.14154 D8 0.00030 0.00000 0.00000 -0.00024 -0.00024 0.00005 D9 -0.00072 0.00000 0.00000 0.00058 0.00058 -0.00013 D10 3.14080 0.00000 0.00000 0.00065 0.00065 3.14145 D11 3.14094 0.00000 0.00000 0.00053 0.00053 3.14147 D12 -0.00073 0.00000 0.00000 0.00060 0.00060 -0.00013 D13 0.00101 0.00000 0.00000 -0.00083 -0.00083 0.00018 D14 -3.14050 0.00000 0.00000 -0.00090 -0.00090 -3.14139 D15 -3.14050 0.00000 0.00000 -0.00089 -0.00089 -3.14139 D16 0.00118 0.00000 0.00000 -0.00096 -0.00096 0.00022 D17 0.00009 0.00000 0.00000 -0.00007 -0.00007 0.00002 D18 -3.14148 0.00000 0.00000 -0.00009 -0.00009 -3.14157 D19 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D20 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D21 -0.00071 0.00000 0.00000 0.00058 0.00058 -0.00013 D22 3.14094 0.00000 0.00000 0.00053 0.00053 3.14147 D23 3.14080 0.00000 0.00000 0.00065 0.00065 3.14145 D24 -0.00073 0.00000 0.00000 0.00060 0.00060 -0.00013 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00001 D27 0.00009 0.00000 0.00000 -0.00007 -0.00007 0.00002 D28 -3.14148 0.00000 0.00000 -0.00009 -0.00009 -3.14157 D29 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D30 -3.14154 0.00000 0.00000 -0.00004 -0.00004 -3.14158 D31 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D32 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002090 0.001800 NO RMS Displacement 0.000602 0.001200 YES Predicted change in Energy=-1.258111D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.09 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0795 -DE/DX = 0.0 ! ! R14 R(10,15) 1.08 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(11,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.678 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0065 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3155 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1658 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.495 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3392 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1563 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.0984 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7453 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1563 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7453 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.0984 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1658 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.3392 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.495 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.678 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3155 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0065 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.3815 -DE/DX = 0.0 ! ! A20 A(3,10,15) 123.6824 -DE/DX = 0.0 ! ! A21 A(7,10,15) 112.9361 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.3815 -DE/DX = 0.0 ! ! A23 A(4,11,16) 123.6824 -DE/DX = 0.0 ! ! A24 A(14,11,16) 112.9361 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0027 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9987 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9969 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0008 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0179 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9825 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.9825 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.017 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.041 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.9545 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9627 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.0418 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.058 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.9373 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.9373 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0674 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.0051 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -179.9935 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -179.9996 -DE/DX = 0.0 ! ! D20 D(4,3,10,15) 0.0017 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.041 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.9628 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 179.9545 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -0.0418 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -179.9998 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 0.0018 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) 0.0051 -DE/DX = 0.0 ! ! D28 D(5,4,11,16) -179.9933 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0026 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) -179.9969 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 179.9987 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) -0.0008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RPM6|ZDO|C8H8|CYP15|23-Jan-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.8488245329,-0.7291419484,0.003910979|C,0.690531 3122,-1.4162245006,0.0074207631|C,-0.6204425271,-0.7436980229,0.003550 5273|C,-0.6203949365,0.7437364555,-0.0035469783|C,0.6906218699,1.41617 91193,-0.0074218948|C,1.8488711577,0.7290224734,-0.0039168629|H,-1.762 5601779,-2.5498349384,0.011506337|H,2.8160980309,-1.2287526487,0.00673 50296|H,0.6749528972,-2.506128822,0.0132488881|C,-1.7505393855,-1.4704 135097,0.0063567552|C,-1.7504453497,1.4705241984,-0.0063473456|H,0.675 1131355,2.5060844239,-0.0132496687|H,2.8161765925,1.2285713106,-0.0067 444039|H,-1.7623971512,2.5499464054,-0.0114946042|H,-2.7403637185,-1.0 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 14:36:30 2018.