Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3488. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Nov-2017 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\reactants \xyminpm6.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 0.62048 -0.74367 0. C 0.62033 0.7438 0. C -0.69072 1.41617 -0.00003 C -1.84892 0.72894 -0.00002 C -1.84879 -0.72925 0.00002 C -0.69047 -1.41628 0.00004 H -0.67529 2.5061 -0.00005 H -2.81626 1.22844 -0.00005 H -2.81604 -1.22892 0.00003 H -0.67486 -2.5062 0.00007 C 1.75026 1.47062 0.00003 C 1.75067 -1.47036 -0.00003 H 1.76212 2.55005 0.00008 H 2.74013 1.03881 0.00009 H 2.74045 -1.03835 -0.00015 H 1.76272 -2.54979 -0.00005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 estimate D2E/DX2 ! ! R2 R(1,6) 1.4734 estimate D2E/DX2 ! ! R3 R(1,12) 1.3436 estimate D2E/DX2 ! ! R4 R(2,3) 1.4734 estimate D2E/DX2 ! ! R5 R(2,11) 1.3435 estimate D2E/DX2 ! ! R6 R(3,4) 1.3467 estimate D2E/DX2 ! ! R7 R(3,7) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4582 estimate D2E/DX2 ! ! R9 R(4,8) 1.0887 estimate D2E/DX2 ! ! R10 R(5,6) 1.3467 estimate D2E/DX2 ! ! R11 R(5,9) 1.0887 estimate D2E/DX2 ! ! R12 R(6,10) 1.09 estimate D2E/DX2 ! ! R13 R(11,13) 1.0795 estimate D2E/DX2 ! ! R14 R(11,14) 1.08 estimate D2E/DX2 ! ! R15 R(12,15) 1.08 estimate D2E/DX2 ! ! R16 R(12,16) 1.0795 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.1552 estimate D2E/DX2 ! ! A2 A(2,1,12) 122.7458 estimate D2E/DX2 ! ! A3 A(6,1,12) 120.0991 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.1566 estimate D2E/DX2 ! ! A5 A(1,2,11) 122.7453 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.0981 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.1656 estimate D2E/DX2 ! ! A8 A(2,3,7) 116.3399 estimate D2E/DX2 ! ! A9 A(4,3,7) 121.4945 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.6783 estimate D2E/DX2 ! ! A11 A(3,4,8) 122.0063 estimate D2E/DX2 ! ! A12 A(5,4,8) 117.3154 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.6785 estimate D2E/DX2 ! ! A14 A(4,5,9) 117.3152 estimate D2E/DX2 ! ! A15 A(6,5,9) 122.0063 estimate D2E/DX2 ! ! A16 A(1,6,5) 122.1658 estimate D2E/DX2 ! ! A17 A(1,6,10) 116.3401 estimate D2E/DX2 ! ! A18 A(5,6,10) 121.4941 estimate D2E/DX2 ! ! A19 A(2,11,13) 123.3802 estimate D2E/DX2 ! ! A20 A(2,11,14) 123.6805 estimate D2E/DX2 ! ! A21 A(13,11,14) 112.9393 estimate D2E/DX2 ! ! A22 A(1,12,15) 123.6799 estimate D2E/DX2 ! ! A23 A(1,12,16) 123.3801 estimate D2E/DX2 ! ! A24 A(15,12,16) 112.94 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0028 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 179.9971 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 179.9968 estimate D2E/DX2 ! ! D4 D(12,1,2,11) -0.0033 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0023 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9979 estimate D2E/DX2 ! ! D7 D(12,1,6,5) -179.9973 estimate D2E/DX2 ! ! D8 D(12,1,6,10) 0.0025 estimate D2E/DX2 ! ! D9 D(2,1,12,15) -0.0052 estimate D2E/DX2 ! ! D10 D(2,1,12,16) -179.9991 estimate D2E/DX2 ! ! D11 D(6,1,12,15) 179.9944 estimate D2E/DX2 ! ! D12 D(6,1,12,16) 0.0005 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.0017 estimate D2E/DX2 ! ! D14 D(1,2,3,7) -179.9985 estimate D2E/DX2 ! ! D15 D(11,2,3,4) -179.9982 estimate D2E/DX2 ! ! D16 D(11,2,3,7) 0.0016 estimate D2E/DX2 ! ! D17 D(1,2,11,13) -179.9973 estimate D2E/DX2 ! ! D18 D(1,2,11,14) -0.0018 estimate D2E/DX2 ! ! D19 D(3,2,11,13) 0.0026 estimate D2E/DX2 ! ! D20 D(3,2,11,14) 179.998 estimate D2E/DX2 ! ! D21 D(2,3,4,5) 0.0001 estimate D2E/DX2 ! ! D22 D(2,3,4,8) 179.9998 estimate D2E/DX2 ! ! D23 D(7,3,4,5) -179.9997 estimate D2E/DX2 ! ! D24 D(7,3,4,8) 0.0 estimate D2E/DX2 ! ! D25 D(3,4,5,6) -0.0008 estimate D2E/DX2 ! ! D26 D(3,4,5,9) 179.9993 estimate D2E/DX2 ! ! D27 D(8,4,5,6) 179.9995 estimate D2E/DX2 ! ! D28 D(8,4,5,9) -0.0004 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.0005 estimate D2E/DX2 ! ! D30 D(4,5,6,10) 179.9997 estimate D2E/DX2 ! ! D31 D(9,5,6,1) 179.9994 estimate D2E/DX2 ! ! D32 D(9,5,6,10) -0.0004 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 0.620479 -0.743674 0.000003 2 6 0 0.620333 0.743799 0.000003 3 6 0 -0.690723 1.416174 -0.000029 4 6 0 -1.848919 0.728941 -0.000024 5 6 0 -1.848789 -0.729246 0.000017 6 6 0 -0.690471 -1.416277 0.000035 7 1 0 -0.675293 2.506102 -0.000054 8 1 0 -2.816258 1.228441 -0.000045 9 1 0 -2.816041 -1.228917 0.000031 10 1 0 -0.674858 -2.506202 0.000071 11 6 0 1.750263 1.470620 0.000033 12 6 0 1.750666 -1.470360 -0.000033 13 1 0 1.762118 2.550046 0.000076 14 1 0 2.740128 1.038805 0.000088 15 1 0 2.740451 -1.038346 -0.000146 16 1 0 1.762722 -2.549787 -0.000048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487473 0.000000 3 C 2.526696 1.473416 0.000000 4 C 2.875156 2.469297 1.346739 0.000000 5 C 2.469310 2.875139 2.438020 1.458187 0.000000 6 C 1.473426 2.526685 2.832451 2.438024 1.346741 7 H 3.498581 2.187318 1.090037 2.129718 3.441594 8 H 3.962373 3.470596 2.133809 1.088690 2.183697 9 H 3.470610 3.962357 3.393152 2.183697 1.088691 10 H 2.187328 3.498575 3.922408 3.441594 2.129715 11 C 2.485862 1.343507 2.441593 3.674806 4.218126 12 C 1.343650 2.485991 3.780537 4.218286 3.674959 13 H 3.485962 2.136867 2.702239 4.044257 4.877746 14 H 2.769502 2.140224 3.451543 4.599497 4.917740 15 H 2.140353 2.769646 4.218723 4.917888 4.599638 16 H 2.136999 3.486081 4.663501 4.877910 4.044426 6 7 8 9 10 6 C 0.000000 7 H 3.922408 0.000000 8 H 3.393155 2.493221 0.000000 9 H 2.133812 4.305017 2.457358 0.000000 10 H 1.090037 5.012304 4.305015 2.493215 0.000000 11 C 3.780391 2.637337 4.572938 5.304586 4.657931 12 C 2.441736 4.658060 5.304745 4.573085 2.637449 13 H 4.663358 2.437807 4.765309 5.936337 5.612887 14 H 4.218582 3.717265 5.559621 6.001131 4.922317 15 H 3.451675 4.922440 6.001278 5.559759 3.717383 16 H 2.702406 5.613014 5.936503 4.765477 2.437970 11 12 13 14 15 11 C 0.000000 12 C 2.940980 0.000000 13 H 1.079491 4.020422 0.000000 14 H 1.079952 2.697210 1.800098 0.000000 15 H 2.697292 1.079959 3.719367 2.077151 0.000000 16 H 4.020426 1.079494 5.099833 3.719316 1.800113 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620479 -0.743674 -0.000003 2 6 0 -0.620332 0.743799 -0.000003 3 6 0 0.690724 1.416173 0.000029 4 6 0 1.848920 0.728940 0.000024 5 6 0 1.848789 -0.729247 -0.000017 6 6 0 0.690470 -1.416278 -0.000035 7 1 0 0.675295 2.506101 0.000054 8 1 0 2.816259 1.228439 0.000045 9 1 0 2.816040 -1.228919 -0.000031 10 1 0 0.674856 -2.506203 -0.000071 11 6 0 -1.750262 1.470621 -0.000033 12 6 0 -1.750667 -1.470359 0.000033 13 1 0 -1.762116 2.550047 -0.000076 14 1 0 -2.740127 1.038807 -0.000088 15 1 0 -2.740452 -1.038344 0.000146 16 1 0 -1.762724 -2.549786 0.000048 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179692 2.3558234 1.3601093 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 186.6673208009 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=898215. 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) = 0.872904955453E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0035 ********************************************************************** 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 -0.89956 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71656 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52045 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39636 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14374 Alpha virt. eigenvalues -- 0.14643 0.15760 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937891 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937884 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169429 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138148 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138147 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169430 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849264 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853872 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853872 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849264 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366023 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.365999 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.843591 0.000000 0.000000 0.000000 14 H 0.000000 0.841788 0.000000 0.000000 15 H 0.000000 0.000000 0.841798 0.000000 16 H 0.000000 0.000000 0.000000 0.843599 Mulliken charges: 1 1 C 0.062109 2 C 0.062116 3 C -0.169429 4 C -0.138148 5 C -0.138147 6 C -0.169430 7 H 0.150736 8 H 0.146128 9 H 0.146128 10 H 0.150736 11 C -0.366023 12 C -0.365999 13 H 0.156409 14 H 0.158212 15 H 0.158202 16 H 0.156401 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062109 2 C 0.062116 3 C -0.018692 4 C 0.007980 5 C 0.007981 6 C -0.018694 11 C -0.051403 12 C -0.051397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2470 Y= 0.0000 Z= 0.0000 Tot= 0.2470 N-N= 1.866673208009D+02 E-N=-3.231315730023D+02 KE=-2.480826218915D+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 0.000046125 -0.000037825 0.000000614 2 6 -0.000082789 -0.000069687 -0.000001226 3 6 -0.000001530 0.000006236 -0.000000120 4 6 -0.000011299 -0.000005165 0.000000320 5 6 -0.000009475 0.000004923 -0.000000229 6 6 0.000018969 -0.000005337 0.000001309 7 1 0.000002061 -0.000002202 -0.000000113 8 1 -0.000000473 -0.000000992 -0.000000092 9 1 0.000000265 0.000001028 0.000000043 10 1 0.000003405 0.000002512 -0.000000136 11 6 0.000083505 0.000048787 0.000005492 12 6 -0.000066081 0.000046637 -0.000007355 13 1 0.000008565 0.000009033 -0.000002164 14 1 0.000009912 0.000004493 -0.000001720 15 1 -0.000003011 -0.000003869 0.000003458 16 1 0.000001853 0.000001427 0.000001919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083505 RMS 0.000025943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119480 RMS 0.000017508 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01034 0.01453 0.01590 0.01769 0.01850 Eigenvalues --- 0.01997 0.02075 0.02182 0.02433 0.02834 Eigenvalues --- 0.02834 0.02836 0.02836 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22430 0.24445 0.25000 Eigenvalues --- 0.25000 0.32860 0.34043 0.34808 0.34808 Eigenvalues --- 0.34964 0.34965 0.35061 0.35999 0.36000 Eigenvalues --- 0.36055 0.36056 0.36623 0.53129 0.54839 Eigenvalues --- 0.56395 0.56426 RFO step: Lambda=-4.24903411D-08 EMin= 1.03394351D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81092 -0.00001 0.00000 -0.00003 -0.00003 2.81089 R2 2.78437 -0.00001 0.00000 -0.00004 -0.00004 2.78433 R3 2.53913 -0.00008 0.00000 -0.00014 -0.00014 2.53899 R4 2.78435 0.00001 0.00000 0.00003 0.00003 2.78438 R5 2.53886 0.00012 0.00000 0.00021 0.00021 2.53907 R6 2.54497 0.00001 0.00000 0.00002 0.00002 2.54499 R7 2.05987 0.00000 0.00000 -0.00001 -0.00001 2.05987 R8 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R9 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R10 2.54497 0.00001 0.00000 0.00002 0.00002 2.54499 R11 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R12 2.05987 0.00000 0.00000 -0.00001 -0.00001 2.05986 R13 2.03994 0.00001 0.00000 0.00003 0.00003 2.03997 R14 2.04081 0.00001 0.00000 0.00002 0.00002 2.04083 R15 2.04083 0.00000 0.00000 -0.00001 -0.00001 2.04081 R16 2.03995 0.00000 0.00000 0.00000 0.00000 2.03994 A1 2.04474 0.00001 0.00000 0.00004 0.00004 2.04478 A2 2.14232 -0.00001 0.00000 -0.00002 -0.00002 2.14230 A3 2.09612 0.00000 0.00000 -0.00002 -0.00002 2.09611 A4 2.04477 -0.00001 0.00000 -0.00003 -0.00003 2.04474 A5 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A6 2.09611 0.00001 0.00000 0.00003 0.00003 2.09614 A7 2.13219 0.00000 0.00000 0.00001 0.00001 2.13220 A8 2.03052 0.00000 0.00000 -0.00002 -0.00002 2.03050 A9 2.12048 0.00000 0.00000 0.00001 0.00001 2.12049 A10 2.10623 0.00000 0.00000 -0.00001 -0.00001 2.10623 A11 2.12941 0.00000 0.00000 0.00001 0.00001 2.12942 A12 2.04754 0.00000 0.00000 0.00000 0.00000 2.04753 A13 2.10624 0.00000 0.00000 -0.00001 -0.00001 2.10623 A14 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A15 2.12941 0.00000 0.00000 0.00001 0.00001 2.12942 A16 2.13220 0.00000 0.00000 0.00000 0.00000 2.13219 A17 2.03052 0.00000 0.00000 -0.00002 -0.00002 2.03050 A18 2.12047 0.00000 0.00000 0.00002 0.00002 2.12049 A19 2.15339 0.00001 0.00000 0.00004 0.00004 2.15343 A20 2.15863 0.00001 0.00000 0.00003 0.00003 2.15866 A21 1.97116 -0.00001 0.00000 -0.00007 -0.00007 1.97109 A22 2.15862 0.00000 0.00000 0.00001 0.00001 2.15863 A23 2.15339 0.00000 0.00000 0.00001 0.00001 2.15339 A24 1.97118 0.00000 0.00000 -0.00002 -0.00002 1.97116 D1 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D2 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 D3 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D4 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D5 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D6 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D7 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D8 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D9 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D10 -3.14158 0.00000 0.00000 -0.00007 -0.00007 3.14154 D11 3.14149 0.00000 0.00000 0.00011 0.00011 -3.14158 D12 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D13 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D14 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14155 D15 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D16 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D17 -3.14155 0.00000 0.00000 -0.00007 -0.00007 3.14157 D18 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00001 D19 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D20 3.14156 0.00000 0.00000 0.00006 0.00006 -3.14157 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D27 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D28 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D29 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D32 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000310 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-2.124517D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4734 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3436 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3435 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3467 -DE/DX = 0.0 ! ! R7 R(3,7) 1.09 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4582 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0887 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.09 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0795 -DE/DX = 0.0 ! ! R14 R(11,14) 1.08 -DE/DX = 0.0 ! ! R15 R(12,15) 1.08 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1552 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.7458 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.0991 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1566 -DE/DX = 0.0 ! ! A5 A(1,2,11) 122.7453 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.0981 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1656 -DE/DX = 0.0 ! ! A8 A(2,3,7) 116.3399 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4945 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6783 -DE/DX = 0.0 ! ! A11 A(3,4,8) 122.0063 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.3154 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6785 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.3152 -DE/DX = 0.0 ! ! A15 A(6,5,9) 122.0063 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1658 -DE/DX = 0.0 ! ! A17 A(1,6,10) 116.3401 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4941 -DE/DX = 0.0 ! ! A19 A(2,11,13) 123.3802 -DE/DX = 0.0 ! ! A20 A(2,11,14) 123.6805 -DE/DX = 0.0 ! ! A21 A(13,11,14) 112.9393 -DE/DX = 0.0 ! ! A22 A(1,12,15) 123.6799 -DE/DX = 0.0 ! ! A23 A(1,12,16) 123.3801 -DE/DX = 0.0 ! ! A24 A(15,12,16) 112.94 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0028 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 179.9971 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 179.9968 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -0.0033 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0023 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9979 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) -179.9973 -DE/DX = 0.0 ! ! D8 D(12,1,6,10) 0.0025 -DE/DX = 0.0 ! ! D9 D(2,1,12,15) -0.0052 -DE/DX = 0.0 ! ! D10 D(2,1,12,16) 180.0009 -DE/DX = 0.0 ! ! D11 D(6,1,12,15) -180.0056 -DE/DX = 0.0 ! ! D12 D(6,1,12,16) 0.0005 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0017 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) -179.9985 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) -179.9982 -DE/DX = 0.0 ! ! D16 D(11,2,3,7) 0.0016 -DE/DX = 0.0 ! ! D17 D(1,2,11,13) 180.0027 -DE/DX = 0.0 ! ! D18 D(1,2,11,14) -0.0018 -DE/DX = 0.0 ! ! D19 D(3,2,11,13) 0.0026 -DE/DX = 0.0 ! ! D20 D(3,2,11,14) -180.002 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) 179.9998 -DE/DX = 0.0 ! ! D23 D(7,3,4,5) -179.9997 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) 0.0 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0008 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) 179.9993 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) 179.9995 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) -0.0004 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0005 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 179.9997 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.9994 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620479 -0.743674 0.000003 2 6 0 0.620333 0.743799 0.000003 3 6 0 -0.690723 1.416174 -0.000029 4 6 0 -1.848919 0.728941 -0.000024 5 6 0 -1.848789 -0.729246 0.000017 6 6 0 -0.690471 -1.416277 0.000035 7 1 0 -0.675293 2.506102 -0.000054 8 1 0 -2.816258 1.228441 -0.000045 9 1 0 -2.816041 -1.228917 0.000031 10 1 0 -0.674858 -2.506202 0.000071 11 6 0 1.750263 1.470620 0.000033 12 6 0 1.750666 -1.470360 -0.000033 13 1 0 1.762118 2.550046 0.000076 14 1 0 2.740128 1.038805 0.000088 15 1 0 2.740451 -1.038346 -0.000146 16 1 0 1.762722 -2.549787 -0.000048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487473 0.000000 3 C 2.526696 1.473416 0.000000 4 C 2.875156 2.469297 1.346739 0.000000 5 C 2.469310 2.875139 2.438020 1.458187 0.000000 6 C 1.473426 2.526685 2.832451 2.438024 1.346741 7 H 3.498581 2.187318 1.090037 2.129718 3.441594 8 H 3.962373 3.470596 2.133809 1.088690 2.183697 9 H 3.470610 3.962357 3.393152 2.183697 1.088691 10 H 2.187328 3.498575 3.922408 3.441594 2.129715 11 C 2.485862 1.343507 2.441593 3.674806 4.218126 12 C 1.343650 2.485991 3.780537 4.218286 3.674959 13 H 3.485962 2.136867 2.702239 4.044257 4.877746 14 H 2.769502 2.140224 3.451543 4.599497 4.917740 15 H 2.140353 2.769646 4.218723 4.917888 4.599638 16 H 2.136999 3.486081 4.663501 4.877910 4.044426 6 7 8 9 10 6 C 0.000000 7 H 3.922408 0.000000 8 H 3.393155 2.493221 0.000000 9 H 2.133812 4.305017 2.457358 0.000000 10 H 1.090037 5.012304 4.305015 2.493215 0.000000 11 C 3.780391 2.637337 4.572938 5.304586 4.657931 12 C 2.441736 4.658060 5.304745 4.573085 2.637449 13 H 4.663358 2.437807 4.765309 5.936337 5.612887 14 H 4.218582 3.717265 5.559621 6.001131 4.922317 15 H 3.451675 4.922440 6.001278 5.559759 3.717383 16 H 2.702406 5.613014 5.936503 4.765477 2.437970 11 12 13 14 15 11 C 0.000000 12 C 2.940980 0.000000 13 H 1.079491 4.020422 0.000000 14 H 1.079952 2.697210 1.800098 0.000000 15 H 2.697292 1.079959 3.719367 2.077151 0.000000 16 H 4.020426 1.079494 5.099833 3.719316 1.800113 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620479 -0.743674 -0.000003 2 6 0 -0.620332 0.743799 -0.000003 3 6 0 0.690724 1.416173 0.000029 4 6 0 1.848920 0.728940 0.000024 5 6 0 1.848789 -0.729247 -0.000017 6 6 0 0.690470 -1.416278 -0.000035 7 1 0 0.675295 2.506101 0.000054 8 1 0 2.816259 1.228439 0.000045 9 1 0 2.816040 -1.228919 -0.000031 10 1 0 0.674856 -2.506203 -0.000071 11 6 0 -1.750262 1.470621 -0.000033 12 6 0 -1.750667 -1.470359 0.000033 13 1 0 -1.762116 2.550047 -0.000076 14 1 0 -2.740127 1.038807 -0.000088 15 1 0 -2.740452 -1.038344 0.000146 16 1 0 -1.762724 -2.549786 0.000048 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179692 2.3558234 1.3601093 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C8H8|ZH3615|21-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.620479,-0.743674,0.000003|C,0.620333,0.743799,0.000 003|C,-0.690723,1.416174,-0.000029|C,-1.848919,0.728941,-0.000024|C,-1 .848789,-0.729246,0.000017|C,-0.690471,-1.416277,0.000035|H,-0.675293, 2.506102,-0.000054|H,-2.816258,1.228441,-0.000045|H,-2.816041,-1.22891 7,0.000031|H,-0.674858,-2.506202,0.000071|C,1.750263,1.47062,0.000033| C,1.750666,-1.47036,-0.000033|H,1.762118,2.550046,0.000076|H,2.740128, 1.038805,0.000088|H,2.740451,-1.038346,-0.000146|H,1.762722,-2.549787, -0.000048||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=3.486e -009|RMSF=2.594e-005|Dipole=-0.0971597,0.0000097,-0.0000096|PG=C01 [X( C8H8)]||@ THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 20:24:17 2017. 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\reactants\xyminpm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.620479,-0.743674,0.000003 C,0,0.620333,0.743799,0.000003 C,0,-0.690723,1.416174,-0.000029 C,0,-1.848919,0.728941,-0.000024 C,0,-1.848789,-0.729246,0.000017 C,0,-0.690471,-1.416277,0.000035 H,0,-0.675293,2.506102,-0.000054 H,0,-2.816258,1.228441,-0.000045 H,0,-2.816041,-1.228917,0.000031 H,0,-0.674858,-2.506202,0.000071 C,0,1.750263,1.47062,0.000033 C,0,1.750666,-1.47036,-0.000033 H,0,1.762118,2.550046,0.000076 H,0,2.740128,1.038805,0.000088 H,0,2.740451,-1.038346,-0.000146 H,0,1.762722,-2.549787,-0.000048 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4734 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.3436 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3435 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3467 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4582 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0887 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3467 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.09 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.08 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.08 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.1552 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 122.7458 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.0991 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.1566 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 122.7453 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.0981 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.1656 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 116.3399 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.4945 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6783 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 122.0063 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.3154 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6785 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.3152 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 122.0063 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.1658 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 116.3401 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.4941 calculate D2E/DX2 analytically ! ! A19 A(2,11,13) 123.3802 calculate D2E/DX2 analytically ! ! A20 A(2,11,14) 123.6805 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 112.9393 calculate D2E/DX2 analytically ! ! A22 A(1,12,15) 123.6799 calculate D2E/DX2 analytically ! ! A23 A(1,12,16) 123.3801 calculate D2E/DX2 analytically ! ! A24 A(15,12,16) 112.94 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0028 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 179.9971 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 179.9968 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) -0.0033 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0023 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9979 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) -179.9973 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,10) 0.0025 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,15) -0.0052 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,16) -179.9991 calculate D2E/DX2 analytically ! ! D11 D(6,1,12,15) 179.9944 calculate D2E/DX2 analytically ! ! D12 D(6,1,12,16) 0.0005 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0017 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) -179.9985 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,4) -179.9982 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,7) 0.0016 calculate D2E/DX2 analytically ! ! D17 D(1,2,11,13) -179.9973 calculate D2E/DX2 analytically ! ! D18 D(1,2,11,14) -0.0018 calculate D2E/DX2 analytically ! ! D19 D(3,2,11,13) 0.0026 calculate D2E/DX2 analytically ! ! D20 D(3,2,11,14) 179.998 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 0.0001 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,8) 179.9998 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,5) -179.9997 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -0.0008 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) 179.9993 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,6) 179.9995 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) -0.0004 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0005 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) 179.9997 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) 179.9994 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) -0.0004 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 0.620479 -0.743674 0.000003 2 6 0 0.620333 0.743799 0.000003 3 6 0 -0.690723 1.416174 -0.000029 4 6 0 -1.848919 0.728941 -0.000024 5 6 0 -1.848789 -0.729246 0.000017 6 6 0 -0.690471 -1.416277 0.000035 7 1 0 -0.675293 2.506102 -0.000054 8 1 0 -2.816258 1.228441 -0.000045 9 1 0 -2.816041 -1.228917 0.000031 10 1 0 -0.674858 -2.506202 0.000071 11 6 0 1.750263 1.470620 0.000033 12 6 0 1.750666 -1.470360 -0.000033 13 1 0 1.762118 2.550046 0.000076 14 1 0 2.740128 1.038805 0.000088 15 1 0 2.740451 -1.038346 -0.000146 16 1 0 1.762722 -2.549787 -0.000048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487473 0.000000 3 C 2.526696 1.473416 0.000000 4 C 2.875156 2.469297 1.346739 0.000000 5 C 2.469310 2.875139 2.438020 1.458187 0.000000 6 C 1.473426 2.526685 2.832451 2.438024 1.346741 7 H 3.498581 2.187318 1.090037 2.129718 3.441594 8 H 3.962373 3.470596 2.133809 1.088690 2.183697 9 H 3.470610 3.962357 3.393152 2.183697 1.088691 10 H 2.187328 3.498575 3.922408 3.441594 2.129715 11 C 2.485862 1.343507 2.441593 3.674806 4.218126 12 C 1.343650 2.485991 3.780537 4.218286 3.674959 13 H 3.485962 2.136867 2.702239 4.044257 4.877746 14 H 2.769502 2.140224 3.451543 4.599497 4.917740 15 H 2.140353 2.769646 4.218723 4.917888 4.599638 16 H 2.136999 3.486081 4.663501 4.877910 4.044426 6 7 8 9 10 6 C 0.000000 7 H 3.922408 0.000000 8 H 3.393155 2.493221 0.000000 9 H 2.133812 4.305017 2.457358 0.000000 10 H 1.090037 5.012304 4.305015 2.493215 0.000000 11 C 3.780391 2.637337 4.572938 5.304586 4.657931 12 C 2.441736 4.658060 5.304745 4.573085 2.637449 13 H 4.663358 2.437807 4.765309 5.936337 5.612887 14 H 4.218582 3.717265 5.559621 6.001131 4.922317 15 H 3.451675 4.922440 6.001278 5.559759 3.717383 16 H 2.702406 5.613014 5.936503 4.765477 2.437970 11 12 13 14 15 11 C 0.000000 12 C 2.940980 0.000000 13 H 1.079491 4.020422 0.000000 14 H 1.079952 2.697210 1.800098 0.000000 15 H 2.697292 1.079959 3.719367 2.077151 0.000000 16 H 4.020426 1.079494 5.099833 3.719316 1.800113 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620479 -0.743674 -0.000003 2 6 0 -0.620332 0.743799 -0.000003 3 6 0 0.690724 1.416173 0.000029 4 6 0 1.848920 0.728940 0.000024 5 6 0 1.848789 -0.729247 -0.000017 6 6 0 0.690470 -1.416278 -0.000035 7 1 0 0.675295 2.506101 0.000054 8 1 0 2.816259 1.228439 0.000045 9 1 0 2.816040 -1.228919 -0.000031 10 1 0 0.674856 -2.506203 -0.000071 11 6 0 -1.750262 1.470621 -0.000033 12 6 0 -1.750667 -1.470359 0.000033 13 1 0 -1.762116 2.550047 -0.000076 14 1 0 -2.740127 1.038807 -0.000088 15 1 0 -2.740452 -1.038344 0.000146 16 1 0 -1.762724 -2.549786 0.000048 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179692 2.3558234 1.3601093 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 186.6673208009 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\reactants\xyminpm6.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=898215. 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) = 0.872904955461E-01 A.U. after 2 cycles NFock= 1 Conv=0.23D-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=4.92D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.89D-09 Max=4.67D-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 -0.89956 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71656 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52045 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39636 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14374 Alpha virt. eigenvalues -- 0.14643 0.15760 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937891 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937884 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169429 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138148 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138147 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169430 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849264 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853872 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853872 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849264 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366023 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.365999 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.843591 0.000000 0.000000 0.000000 14 H 0.000000 0.841788 0.000000 0.000000 15 H 0.000000 0.000000 0.841798 0.000000 16 H 0.000000 0.000000 0.000000 0.843599 Mulliken charges: 1 1 C 0.062109 2 C 0.062116 3 C -0.169429 4 C -0.138148 5 C -0.138147 6 C -0.169430 7 H 0.150736 8 H 0.146128 9 H 0.146128 10 H 0.150736 11 C -0.366023 12 C -0.365999 13 H 0.156409 14 H 0.158212 15 H 0.158202 16 H 0.156401 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062109 2 C 0.062116 3 C -0.018692 4 C 0.007980 5 C 0.007981 6 C -0.018694 11 C -0.051403 12 C -0.051397 APT charges: 1 1 C 0.072220 2 C 0.072276 3 C -0.193731 4 C -0.153129 5 C -0.153138 6 C -0.193724 7 H 0.172885 8 H 0.178362 9 H 0.178363 10 H 0.172878 11 C -0.463347 12 C -0.463316 13 H 0.221134 14 H 0.165545 15 H 0.165545 16 H 0.221127 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072220 2 C 0.072276 3 C -0.020845 4 C 0.025233 5 C 0.025225 6 C -0.020846 11 C -0.076668 12 C -0.076643 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2470 Y= 0.0000 Z= 0.0000 Tot= 0.2470 N-N= 1.866673208009D+02 E-N=-3.231315730043D+02 KE=-2.480826218948D+01 Exact polarizability: 107.316 0.007 101.898 0.000 0.000 13.023 Approx polarizability: 84.765 0.003 65.480 0.000 0.000 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 --- -4.2985 -1.8489 -0.0031 0.0441 0.2128 2.9053 Low frequencies --- 6.3348 194.3662 337.1030 Diagonal vibrational polarizability: 2.6905381 2.6603912 10.8037720 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 -- 5.1179 194.3661 337.1030 Red. masses -- 3.1294 3.1733 2.5155 Frc consts -- 0.0000 0.0706 0.1684 IR Inten -- 0.0000 0.8182 0.0687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.15 -0.06 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.15 -0.06 0.00 0.00 3 6 0.00 0.00 0.18 0.00 0.00 0.18 -0.03 -0.03 0.00 4 6 0.00 0.00 0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 5 6 0.00 0.00 -0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 6 6 0.00 0.00 -0.18 0.00 0.00 0.18 -0.03 0.03 0.00 7 1 0.00 0.00 0.35 0.00 0.00 0.40 -0.02 -0.03 0.00 8 1 0.00 0.00 0.24 0.00 0.00 -0.34 -0.03 0.01 0.00 9 1 0.00 0.00 -0.24 0.00 0.00 -0.34 -0.03 -0.01 0.00 10 1 0.00 0.00 -0.35 0.00 0.00 0.40 -0.02 0.03 0.00 11 6 0.00 0.00 -0.23 0.00 0.00 -0.13 0.09 0.23 0.00 12 6 0.00 0.00 0.23 0.00 0.00 -0.13 0.09 -0.23 0.00 13 1 0.00 0.00 -0.25 0.00 0.00 -0.22 0.36 0.24 0.00 14 1 0.00 0.00 -0.41 0.00 0.00 -0.28 -0.01 0.49 0.00 15 1 0.00 0.00 0.41 0.00 0.00 -0.28 -0.01 -0.49 0.00 16 1 0.00 0.00 0.25 0.00 0.00 -0.22 0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.2809 410.9363 419.8310 Red. masses -- 2.0942 2.2753 2.9204 Frc consts -- 0.1841 0.2264 0.3033 IR Inten -- 0.0000 9.3247 2.1008 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.20 0.02 0.19 0.00 2 6 0.00 0.00 -0.10 0.00 0.00 0.20 -0.02 0.19 0.00 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.07 0.02 0.00 4 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 5 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 7 1 0.00 0.00 -0.10 0.00 0.00 -0.45 0.22 0.02 0.00 8 1 0.00 0.00 0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 9 1 0.00 0.00 -0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 10 1 0.00 0.00 0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 11 6 0.00 0.00 0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 12 6 0.00 0.00 -0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 13 1 0.00 0.00 -0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 14 1 0.00 0.00 0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 15 1 0.00 0.00 -0.30 0.00 0.00 0.13 0.06 -0.32 0.00 16 1 0.00 0.00 0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 7 8 9 A A A Frequencies -- 473.5176 553.9530 576.4573 Red. masses -- 4.7299 6.8551 1.0732 Frc consts -- 0.6248 1.2394 0.2101 IR Inten -- 0.4048 0.8630 12.3101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.01 0.00 0.17 -0.02 0.00 0.00 0.00 -0.05 2 6 0.19 -0.01 0.00 0.17 0.02 0.00 0.00 0.00 -0.05 3 6 0.18 0.11 0.00 -0.05 0.36 0.00 0.00 0.00 0.02 4 6 0.17 0.12 0.00 -0.29 0.02 0.00 0.00 0.00 -0.01 5 6 -0.17 0.12 0.00 -0.29 -0.02 0.00 0.00 0.00 -0.01 6 6 -0.18 0.11 0.00 -0.05 -0.36 0.00 0.00 0.00 0.02 7 1 0.08 0.11 0.00 -0.04 0.33 0.00 0.00 0.00 0.25 8 1 0.24 -0.04 0.00 -0.16 -0.20 0.00 0.00 0.00 0.11 9 1 -0.24 -0.04 0.00 -0.16 0.20 0.00 0.00 0.00 0.11 10 1 -0.08 0.11 0.00 -0.04 -0.33 0.00 0.00 0.00 0.25 11 6 0.11 -0.17 0.00 0.16 -0.02 0.00 0.00 0.00 0.01 12 6 -0.11 -0.17 0.00 0.16 0.02 0.00 0.00 0.00 0.01 13 1 -0.13 -0.18 0.00 0.16 -0.02 0.00 0.00 0.00 -0.44 14 1 0.20 -0.40 0.00 0.17 -0.03 0.00 0.00 0.00 0.48 15 1 -0.20 -0.40 0.00 0.17 0.03 0.00 0.00 0.00 0.48 16 1 0.13 -0.18 0.00 0.16 0.02 0.00 0.00 0.00 -0.43 10 11 12 A A A Frequencies -- 594.9873 707.7344 805.4890 Red. masses -- 1.1188 2.6660 1.2630 Frc consts -- 0.2334 0.7868 0.4828 IR Inten -- 0.0000 0.0000 73.0297 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 0.00 -0.06 2 6 0.00 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 3 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.07 4 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.05 5 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.05 6 6 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.07 7 1 0.00 0.00 -0.20 0.00 0.00 0.48 0.00 0.00 -0.32 8 1 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 9 1 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 -0.60 10 1 0.00 0.00 0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.45 0.00 0.00 0.43 0.00 0.00 -0.06 14 1 0.00 0.00 -0.48 0.00 0.00 -0.08 0.00 0.00 0.16 15 1 0.00 0.00 0.48 0.00 0.00 0.08 0.00 0.00 0.16 16 1 0.00 0.00 -0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.6016 836.6465 895.7857 Red. masses -- 5.9974 3.4512 1.5248 Frc consts -- 2.3621 1.4233 0.7209 IR Inten -- 1.9301 0.7521 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 0.00 -0.05 -0.16 0.00 0.00 0.00 -0.08 2 6 -0.13 -0.01 0.00 -0.05 0.16 0.00 0.00 0.00 0.08 3 6 0.07 -0.23 0.00 0.12 0.16 0.00 0.00 0.00 -0.10 4 6 0.31 0.17 0.00 0.06 0.02 0.00 0.00 0.00 -0.08 5 6 -0.31 0.17 0.00 0.06 -0.02 0.00 0.00 0.00 0.08 6 6 -0.07 -0.23 0.00 0.12 -0.16 0.00 0.00 0.00 0.10 7 1 -0.09 -0.21 0.00 0.26 0.15 0.00 0.00 0.00 0.56 8 1 0.34 0.05 0.00 0.14 -0.11 0.00 0.00 0.00 0.39 9 1 -0.34 0.05 0.00 0.14 0.11 0.00 0.00 0.00 -0.39 10 1 0.09 -0.21 0.00 0.26 -0.15 0.00 0.00 0.00 -0.56 11 6 -0.15 0.06 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 12 6 0.15 0.06 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 13 1 -0.02 0.06 0.00 -0.49 0.13 0.00 0.00 0.00 -0.06 14 1 -0.22 0.23 0.00 -0.03 -0.11 0.00 0.00 0.00 -0.10 15 1 0.22 0.23 0.00 -0.03 0.11 0.00 0.00 0.00 0.10 16 1 0.02 0.07 0.00 -0.49 -0.13 0.00 0.00 0.00 0.06 16 17 18 A A A Frequencies -- 951.4861 954.1791 958.9201 Red. masses -- 1.5681 1.5648 1.4495 Frc consts -- 0.8364 0.8394 0.7853 IR Inten -- 5.9323 2.6766 0.0355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 -0.02 2 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 -0.02 3 6 0.05 0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 0.11 4 6 0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.08 5 6 0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.08 6 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 0.11 7 1 0.05 0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 -0.54 8 1 0.08 -0.05 0.00 -0.08 0.17 0.00 0.00 0.00 0.42 9 1 0.08 0.05 0.00 0.08 0.16 0.00 0.00 0.00 0.42 10 1 0.05 -0.07 0.00 0.11 -0.08 0.00 0.00 0.00 -0.54 11 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 -0.01 12 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 -0.01 13 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 0.02 14 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 0.10 15 1 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 0.10 16 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 0.02 19 20 21 A A A Frequencies -- 983.7687 1029.1953 1036.7834 Red. masses -- 1.6671 1.3927 1.3614 Frc consts -- 0.9506 0.8691 0.8622 IR Inten -- 0.0000 0.0007 187.9528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.04 2 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.04 3 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.01 4 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 0.01 6 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 0.07 8 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 -0.01 9 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 10 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 0.07 11 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 13 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 0.49 14 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 0.49 15 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 0.49 16 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 0.49 22 23 24 A A A Frequencies -- 1099.1358 1163.6215 1194.5591 Red. masses -- 1.8781 1.4191 1.0639 Frc consts -- 1.3368 1.1321 0.8945 IR Inten -- 3.3482 16.1389 3.3864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 2 6 -0.01 -0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 3 6 -0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 4 6 0.09 0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.09 -0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 6 -0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 7 1 -0.58 0.06 0.00 0.31 -0.05 0.00 0.30 0.01 0.00 8 1 -0.03 0.34 0.00 -0.26 0.50 0.00 -0.29 0.56 0.00 9 1 -0.03 -0.34 0.00 0.26 0.50 0.00 -0.29 -0.56 0.00 10 1 -0.58 -0.06 0.00 -0.31 -0.05 0.00 0.30 -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 6 0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 13 1 -0.07 0.01 0.00 0.23 -0.03 0.00 0.04 0.00 0.00 14 1 0.03 -0.04 0.00 -0.04 0.08 0.00 -0.02 0.04 0.00 15 1 0.03 0.04 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 16 1 -0.07 -0.01 0.00 -0.23 -0.03 0.00 0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1268.0687 1314.9801 1330.1131 Red. masses -- 1.3564 1.2501 1.1721 Frc consts -- 1.2850 1.2736 1.2217 IR Inten -- 0.0113 7.4000 33.1682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 2 6 0.07 0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 3 6 -0.01 -0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 4 6 0.00 -0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 5 6 0.00 -0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 6 6 0.01 -0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 7 1 -0.67 -0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 8 1 0.00 -0.04 0.00 0.17 -0.33 0.00 -0.06 0.04 0.00 9 1 0.00 -0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 10 1 0.67 -0.04 0.00 -0.16 -0.02 0.00 -0.21 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 6 0.01 -0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 13 1 0.14 -0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 14 1 -0.04 0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 15 1 0.04 0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 16 1 -0.14 -0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 28 29 30 A A A Frequencies -- 1354.6449 1378.1260 1414.8954 Red. masses -- 1.5153 1.7720 6.0106 Frc consts -- 1.6383 1.9828 7.0895 IR Inten -- 2.0693 4.0793 23.3392 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 2 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 3 6 0.08 0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.00 4 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 5 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 6 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.00 7 1 -0.20 0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 8 1 -0.15 0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 9 1 0.15 0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 10 1 0.20 0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 11 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 12 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 13 1 0.34 0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 14 1 0.15 -0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 15 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 16 1 -0.34 0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 31 32 33 A A A Frequencies -- 1715.8063 1748.4266 1748.9153 Red. masses -- 10.1087 9.6226 9.5739 Frc consts -- 17.5341 17.3316 17.2535 IR Inten -- 0.3035 1.1542 1.0768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.08 0.00 0.48 0.35 0.00 -0.01 0.05 0.00 2 6 -0.14 0.08 0.00 0.07 -0.11 0.00 0.47 -0.33 0.00 3 6 0.40 -0.18 0.00 -0.08 0.02 0.00 0.22 -0.13 0.00 4 6 -0.31 0.30 0.00 0.07 -0.01 0.00 -0.26 0.18 0.00 5 6 -0.31 -0.30 0.00 -0.24 -0.17 0.00 0.12 0.04 0.00 6 6 0.40 0.18 0.00 0.20 0.12 0.00 -0.13 -0.04 0.00 7 1 -0.04 -0.16 0.00 0.06 0.01 0.00 0.10 -0.13 0.00 8 1 -0.22 0.05 0.00 -0.04 0.12 0.00 -0.09 -0.15 0.00 9 1 -0.22 -0.05 0.00 -0.09 0.12 0.00 -0.02 -0.15 0.00 10 1 -0.04 0.16 0.00 0.11 0.12 0.00 0.05 -0.04 0.00 11 6 0.07 -0.06 0.00 -0.05 0.05 0.00 -0.41 0.26 0.00 12 6 0.07 0.06 0.00 -0.42 -0.27 0.00 0.02 0.00 0.00 13 1 0.01 -0.06 0.00 -0.04 0.04 0.00 0.01 0.25 0.00 14 1 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.24 -0.13 0.00 15 1 0.03 -0.01 0.00 -0.24 0.13 0.00 0.01 -0.01 0.00 16 1 0.01 0.06 0.00 0.00 -0.26 0.00 -0.04 0.01 0.00 34 35 36 A A A Frequencies -- 1766.0625 2726.9740 2727.0646 Red. masses -- 9.7948 1.0955 1.0943 Frc consts -- 17.9994 4.7998 4.7948 IR Inten -- 0.0365 42.4273 38.0384 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.11 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.35 -0.14 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.35 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.11 -0.15 0.00 0.00 0.04 0.00 0.00 0.10 0.00 8 1 -0.03 -0.20 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 9 1 0.04 -0.20 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 10 1 0.10 -0.15 0.00 0.00 -0.09 0.00 0.00 0.06 0.00 11 6 0.19 -0.12 0.00 0.02 0.03 0.00 0.05 0.06 0.00 12 6 -0.18 -0.12 0.00 0.05 -0.06 0.00 -0.02 0.03 0.00 13 1 -0.02 -0.13 0.00 0.02 -0.30 0.00 0.05 -0.59 0.00 14 1 0.10 0.05 0.00 -0.32 -0.11 0.00 -0.62 -0.22 0.00 15 1 -0.10 0.04 0.00 -0.62 0.22 0.00 0.31 -0.11 0.00 16 1 0.02 -0.12 0.00 0.05 0.58 0.00 -0.02 -0.30 0.00 37 38 39 A A A Frequencies -- 2744.9705 2748.5840 2755.6037 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.6134 39.0918 98.2554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 4 6 0.03 0.01 0.00 0.03 0.01 0.00 -0.04 -0.02 0.00 5 6 -0.03 0.01 0.00 0.03 -0.01 0.00 0.04 -0.02 0.00 6 6 -0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 7 1 -0.01 0.54 0.00 -0.01 0.60 0.00 -0.01 0.44 0.00 8 1 -0.40 -0.20 0.00 -0.32 -0.16 0.00 0.49 0.25 0.00 9 1 0.40 -0.20 0.00 -0.32 0.16 0.00 -0.49 0.25 0.00 10 1 0.01 0.54 0.00 -0.01 -0.60 0.00 0.01 0.44 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 14 1 0.06 0.02 0.00 0.06 0.02 0.00 0.05 0.02 0.00 15 1 -0.06 0.02 0.00 0.06 -0.02 0.00 -0.05 0.02 0.00 16 1 0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 2764.4234 2781.9164 2788.6791 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8076 4.8319 IR Inten -- 190.4297 238.8627 115.2918 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 -0.01 0.35 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 8 1 0.54 0.27 0.00 0.03 0.02 0.00 -0.06 -0.03 0.00 9 1 0.54 -0.27 0.00 -0.03 0.02 0.00 -0.06 0.03 0.00 10 1 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 0.07 0.00 11 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 12 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 13 1 0.00 -0.06 0.00 -0.01 0.52 0.00 0.01 -0.53 0.00 14 1 0.07 0.03 0.00 -0.43 -0.19 0.00 0.43 0.18 0.00 15 1 0.07 -0.03 0.00 0.43 -0.19 0.00 0.42 -0.18 0.00 16 1 0.00 0.06 0.00 0.01 0.53 0.00 0.01 0.52 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.83235 766.076611326.90895 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): 3.21797 2.35582 1.36011 Zero-point vibrational energy 325777.3 (Joules/Mol) 77.86264 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 7.36 279.65 485.02 555.77 591.24 (Kelvin) 604.04 681.29 797.01 829.39 856.05 1018.27 1158.92 1176.34 1203.75 1288.83 1368.97 1372.85 1379.67 1415.42 1480.78 1491.70 1581.41 1674.19 1718.70 1824.47 1891.96 1913.73 1949.03 1982.81 2035.72 2468.66 2515.59 2516.30 2540.97 3923.50 3923.63 3949.40 3954.59 3964.69 3977.38 4002.55 4012.28 Zero-point correction= 0.124082 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132162 Thermal correction to Gibbs Free Energy= 0.090638 Sum of electronic and zero-point Energies= 0.211373 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.177928 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.506 87.394 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 19.722 Vibration 1 0.593 1.987 9.342 Vibration 2 0.635 1.848 2.186 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 0.203983D-41 -41.690406 -95.995708 Total V=0 0.241679D+16 15.383239 35.421217 Vib (Bot) 0.180874D-54 -54.742623 -126.049548 Vib (Bot) 1 0.404894D+02 1.607341 3.701040 Vib (Bot) 2 0.102806D+01 0.012017 0.027670 Vib (Bot) 3 0.551831D+00 -0.258194 -0.594513 Vib (Bot) 4 0.466002D+00 -0.331612 -0.763566 Vib (Bot) 5 0.430233D+00 -0.366297 -0.843429 Vib (Bot) 6 0.418292D+00 -0.378520 -0.871575 Vib (Bot) 7 0.355158D+00 -0.449578 -1.035192 Vib (Bot) 8 0.282220D+00 -0.549413 -1.265069 Vib (Bot) 9 0.265280D+00 -0.576296 -1.326970 Vib (Bot) 10 0.252256D+00 -0.598159 -1.377311 Vib (V=0) 0.214300D+03 2.331022 5.367377 Vib (V=0) 1 0.409925D+02 1.612704 3.713389 Vib (V=0) 2 0.164320D+01 0.215690 0.496644 Vib (V=0) 3 0.124466D+01 0.095051 0.218862 Vib (V=0) 4 0.118349D+01 0.073164 0.168467 Vib (V=0) 5 0.115962D+01 0.064316 0.148093 Vib (V=0) 6 0.115190D+01 0.061413 0.141409 Vib (V=0) 7 0.111330D+01 0.046612 0.107329 Vib (V=0) 8 0.107415D+01 0.031065 0.071529 Vib (V=0) 9 0.106602D+01 0.027763 0.063928 Vib (V=0) 10 0.106003D+01 0.025318 0.058297 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270284D+06 5.431820 12.507227 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046125 -0.000037825 0.000000613 2 6 -0.000082788 -0.000069687 -0.000001226 3 6 -0.000001531 0.000006236 -0.000000120 4 6 -0.000011299 -0.000005165 0.000000320 5 6 -0.000009474 0.000004923 -0.000000229 6 6 0.000018969 -0.000005338 0.000001309 7 1 0.000002061 -0.000002202 -0.000000113 8 1 -0.000000473 -0.000000992 -0.000000092 9 1 0.000000265 0.000001028 0.000000043 10 1 0.000003405 0.000002512 -0.000000136 11 6 0.000083505 0.000048787 0.000005492 12 6 -0.000066081 0.000046637 -0.000007355 13 1 0.000008565 0.000009033 -0.000002164 14 1 0.000009912 0.000004493 -0.000001720 15 1 -0.000003011 -0.000003869 0.000003458 16 1 0.000001853 0.000001427 0.000001919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083505 RMS 0.000025943 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119480 RMS 0.000017508 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 0.04449 0.08569 0.08590 Eigenvalues --- 0.10410 0.10592 0.10776 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15351 0.16556 Eigenvalues --- 0.18514 0.26235 0.26377 0.26901 0.26947 Eigenvalues --- 0.27528 0.27963 0.28032 0.28087 0.37882 Eigenvalues --- 0.38724 0.39902 0.42609 0.66346 0.71794 Eigenvalues --- 0.75021 0.76606 Angle between quadratic step and forces= 45.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81092 -0.00001 0.00000 -0.00003 -0.00003 2.81089 R2 2.78437 -0.00001 0.00000 -0.00002 -0.00002 2.78435 R3 2.53913 -0.00008 0.00000 -0.00011 -0.00011 2.53902 R4 2.78435 0.00001 0.00000 0.00000 0.00000 2.78435 R5 2.53886 0.00012 0.00000 0.00016 0.00016 2.53902 R6 2.54497 0.00001 0.00000 0.00002 0.00002 2.54499 R7 2.05987 0.00000 0.00000 -0.00001 -0.00001 2.05986 R8 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R9 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 R10 2.54497 0.00001 0.00000 0.00002 0.00002 2.54499 R11 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 R12 2.05987 0.00000 0.00000 -0.00001 -0.00001 2.05986 R13 2.03994 0.00001 0.00000 0.00002 0.00002 2.03996 R14 2.04081 0.00001 0.00000 0.00001 0.00001 2.04082 R15 2.04083 0.00000 0.00000 0.00000 0.00000 2.04082 R16 2.03995 0.00000 0.00000 0.00001 0.00001 2.03996 A1 2.04474 0.00001 0.00000 0.00002 0.00002 2.04476 A2 2.14232 -0.00001 0.00000 -0.00001 -0.00001 2.14230 A3 2.09612 0.00000 0.00000 -0.00001 -0.00001 2.09612 A4 2.04477 -0.00001 0.00000 -0.00001 -0.00001 2.04476 A5 2.14231 0.00000 0.00000 -0.00001 -0.00001 2.14230 A6 2.09611 0.00001 0.00000 0.00001 0.00001 2.09612 A7 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A8 2.03052 0.00000 0.00000 -0.00002 -0.00002 2.03050 A9 2.12048 0.00000 0.00000 0.00002 0.00002 2.12050 A10 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A11 2.12941 0.00000 0.00000 0.00001 0.00001 2.12942 A12 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A13 2.10624 0.00000 0.00000 -0.00001 -0.00001 2.10623 A14 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A15 2.12941 0.00000 0.00000 0.00001 0.00001 2.12942 A16 2.13220 0.00000 0.00000 0.00000 0.00000 2.13219 A17 2.03052 0.00000 0.00000 -0.00002 -0.00002 2.03050 A18 2.12047 0.00000 0.00000 0.00002 0.00002 2.12050 A19 2.15339 0.00001 0.00000 0.00003 0.00003 2.15342 A20 2.15863 0.00001 0.00000 0.00003 0.00003 2.15867 A21 1.97116 -0.00001 0.00000 -0.00007 -0.00007 1.97110 A22 2.15862 0.00000 0.00000 0.00004 0.00004 2.15867 A23 2.15339 0.00000 0.00000 0.00003 0.00003 2.15342 A24 1.97118 0.00000 0.00000 -0.00008 -0.00008 1.97110 D1 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D2 3.14154 0.00000 0.00000 0.00004 0.00004 3.14158 D3 3.14154 0.00000 0.00000 0.00004 0.00004 3.14158 D4 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00001 D5 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D6 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D7 -3.14154 0.00000 0.00000 -0.00004 -0.00004 -3.14158 D8 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00001 D9 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D10 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D11 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D14 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D15 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D16 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D17 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14159 D18 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D19 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D20 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D27 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D31 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D32 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000231 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-1.610173D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4734 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3436 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3435 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3467 -DE/DX = 0.0 ! ! R7 R(3,7) 1.09 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4582 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0887 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.09 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0795 -DE/DX = 0.0 ! ! R14 R(11,14) 1.08 -DE/DX = 0.0 ! ! R15 R(12,15) 1.08 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1552 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.7458 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.0991 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1566 -DE/DX = 0.0 ! ! A5 A(1,2,11) 122.7453 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.0981 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1656 -DE/DX = 0.0 ! ! A8 A(2,3,7) 116.3399 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4945 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6783 -DE/DX = 0.0 ! ! A11 A(3,4,8) 122.0063 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.3154 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6785 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.3152 -DE/DX = 0.0 ! ! A15 A(6,5,9) 122.0063 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1658 -DE/DX = 0.0 ! ! A17 A(1,6,10) 116.3401 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4941 -DE/DX = 0.0 ! ! A19 A(2,11,13) 123.3802 -DE/DX = 0.0 ! ! A20 A(2,11,14) 123.6805 -DE/DX = 0.0 ! ! A21 A(13,11,14) 112.9393 -DE/DX = 0.0 ! ! A22 A(1,12,15) 123.6799 -DE/DX = 0.0 ! ! A23 A(1,12,16) 123.3801 -DE/DX = 0.0 ! ! A24 A(15,12,16) 112.94 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0028 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 179.9971 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 179.9968 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -0.0033 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0023 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9979 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) -179.9973 -DE/DX = 0.0 ! ! D8 D(12,1,6,10) 0.0025 -DE/DX = 0.0 ! ! D9 D(2,1,12,15) -0.0052 -DE/DX = 0.0 ! ! D10 D(2,1,12,16) 180.0009 -DE/DX = 0.0 ! ! D11 D(6,1,12,15) 179.9944 -DE/DX = 0.0 ! ! D12 D(6,1,12,16) 0.0005 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0017 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) -179.9985 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) -179.9982 -DE/DX = 0.0 ! ! D16 D(11,2,3,7) 0.0016 -DE/DX = 0.0 ! ! D17 D(1,2,11,13) 180.0027 -DE/DX = 0.0 ! ! D18 D(1,2,11,14) -0.0018 -DE/DX = 0.0 ! ! D19 D(3,2,11,13) 0.0026 -DE/DX = 0.0 ! ! D20 D(3,2,11,14) 179.998 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) 179.9998 -DE/DX = 0.0 ! ! D23 D(7,3,4,5) -179.9997 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) 0.0 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0008 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) 179.9993 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) 179.9995 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) -0.0004 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0005 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) -180.0003 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.9994 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RPM6|ZDO|C8H8|ZH3615|21-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.620479,-0.743674,0.000003|C,0.620333,0.743799, 0.000003|C,-0.690723,1.416174,-0.000029|C,-1.848919,0.728941,-0.000024 |C,-1.848789,-0.729246,0.000017|C,-0.690471,-1.416277,0.000035|H,-0.67 5293,2.506102,-0.000054|H,-2.816258,1.228441,-0.000045|H,-2.816041,-1. 228917,0.000031|H,-0.674858,-2.506202,0.000071|C,1.750263,1.47062,0.00 0033|C,1.750666,-1.47036,-0.000033|H,1.762118,2.550046,0.000076|H,2.74 0128,1.038805,0.000088|H,2.740451,-1.038346,-0.000146|H,1.762722,-2.54 9787,-0.000048||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=2 .341e-010|RMSF=2.594e-005|ZeroPoint=0.124082|Thermal=0.1312174|Dipole= 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