******************************************************************************* StoBe-deMon SOFTWARE Stockholm-Berlin version 3.3 of deMon (StoBe2014 dated May 2014) Copyright 1996-2014 by the authors. All rights reserved. ******************************************************************************* The deMon software is based on programs originally written under the direction of Professor Dennis R. Salahub of the University of Montreal. The codes are being developed and extended through an international collaborative effort. CITE THIS PROGRAM AS: StoBe-deMon version 3.3 (2014), K. Hermann and L.G.M. Pettersson, M.E. Casida, C. Daul, A. Goursot, A. Koester, E. Proynov, A. St-Amant, and D.R. Salahub. Contributing authors: V. Carravetta, H. Duarte, C. Friedrich, N. Godbout, M. Gruber, J. Guan, C. Jamorski, M. Leboeuf, M. Leetmaa, M. Nyberg, S. Patchkovskii, L. Pedocchi, F. Sim, L. Triguero, and A. Vela. ******************************************************************************* ******************************************************************************* INPUT PARAMETERS (AS READ IN): Run title : P3HT,NO SYMMETRY,SCF,TP Geometry basic : Spatial symmetry C1 used Geometry basic : Cartesian atom coordinates (Angstrom) SCF iteration : Start from scratch (no restart) Geometry opt. : Single point SCF calculation (optimization = off) SCF iteration : Direct SCF scheme Electron state : XC functional= nonlocal, X= alt. PeBuEr, C= PeBuEr SCF iteration : Angular integration grid = non-random, fine Electron state : Spin projection = 0.0 multiplicity = 1 (Singlet) if high-spin Electron state : Total charge = 0 SCF iteration : Maximum SCF iterations (per geometry) = 100 SCF iteration : Energy convergence (H) = 0.1000000E-05 SCF iteration : Density convergence (H) = 0.1000000E-05 SCF iteration : Mixing of density matrix (alpha= 0.050) SCF iteration : DIIS scheme = on, 7 steps used, DIIS shift (eV) = 0.50, DIIS threshold = 0.050 Miscellaneous : Selection of d basis functions : 5d functions used Miscellaneous : All virtuals in orbital, level, population output Electron state : Fixed (fractional) occupations read in: Occupied alpha levels: 147 Occupied beta levels: 147 Excited state will be calculated: Symmetry 1, 1 changed alpha occupation(s): 6 0.500 Miscellaneous : Mulliken analysis and bond orders, total + all orbitals Miscellaneous : Analysis file output, format(s): Molden (generic) Miscellaneous : X-ray absorption calculation (transition state) SUMMARY OF INPUT PARAMETERS 20 options set by input (x), 54 options defaulted x Run title : P3HT,NO SYMMETRY,SCF,TP x Geometry basic : Cartesian atom coordinates (Angstrom) x Geometry basic : Spatial symmetry C1 used x Electron state : XC functional= nonlocal, X= alt. PeBuEr, C= PeBuEr Electron state : No asymptotic XC potential correction x Electron state : Spin projection = 0.0 multiplicity = 1 (Singlet) if high-spin x Electron state : Total charge = 0 Electron state : Fractional occupation window (eV) = 0.00000 Electron state : No external electric field applied Electron state : No configuration average (atom calc. only) Electron state : No spin excitations Electron state : Spin contamination not calculated x Electron state : Fock matrix symmetrized ( 1 representations) fixed (fractional) occupations (zero occupations allowed) occ. alpha levels: 147 occ. beta levels: 147 symm. 1: 1 explicit alpha orbital occupation(s): 6 0.500 Electron state : Default starting configuration (no reorder) Electron state : No orbital localization selected x SCF iteration : Start SCF from scratch (no restart) x SCF iteration : Direct SCF scheme x SCF iteration : Angular integration grid = non-random, fine x SCF iteration : Maximum SCF iterations (per geometry) = 100 x SCF iteration : Energy convergence (H) = 0.1000000E-05 x SCF iteration : Mixing of density matrix (alpha= 0.050) x SCF iteration : DIIS scheme = on, 7 steps used, DIIS shift (eV) = 0.50, DIIS threshold = 0.050 SCF iteration : Trust-region Roothan-Hall option = off SCF iteration : Level shift (before DIIS, eV) = 0.00 SCF iteration : Angular integration = Lebedev SCF iteration : No external point charges SCF iteration : Standard limits for numerical integration x SCF iteration : Density convergence (H) = 0.1000000E-05 SCF iteration : No supersymmetry constraints SCF iteration : Orbitals selected by aufbau or explicit occupation SCF iteration : No basis set superposition error (BSSE) calculated Molecular dyn. : No short-time molecular dynamics simulation selected Properties : No vibrational analysis Properties : No NMR file output Properties : No EPR file output Properties : No population plot(s) included Properties : No plot tasks defined (option DRAW) Properties : No topological charge analysis Properties : No NEB options Miscellaneous : Default printout (orbitals, Mulliken, dip. trans. moments) x Miscellaneous : Mulliken analysis and bond orders, total + all orbitals Miscellaneous : No Loewdin analysis, no bond orders Miscellaneous : Restart file saved only after last scf iteration (geometry step) Miscellaneous : Grid point generator PNTGLF0 used x Miscellaneous : 5 d functions (dz2,dx2-y2,dxy,dxz,dyz) used x Miscellaneous : X-ray absorption calculation (transition state) Lin. dep. threshold = 0.100000D-05 au (augm. basis) Rigid spectral shift = 0.000000 eV Miscellaneous : Default Slater radii for numerical integration x Miscellaneous : Analysis file output, format(s): Molden (generic) x Miscellaneous : All virtuals in orbital,level,population output Miscellaneous : No orbital output on units 96/97 (for (P)DOS) Miscellaneous : No control parameter in/output on ext. file (unit 7) Miscellaneous : Standard StoBe format for restart file output Miscellaneous : No forces on atoms evaluated in single point SCF Miscellaneous : Geometry output file format(s) = Balsac(*.plt) INPUT GEOMETRY (input file) System has C1 symmetry Single image calculation (Angstrom): --------------------------------------------------------------------------------------- Atom x y z q nuc mass neq grid grp --------------------------------------------------------------------------------------- 1) C1 -0.82998570 0.39131282 1.38566726 6.0000 6 12.0110 1/ 1 32 0 2) C2 -0.01947705 -0.00824240 2.45464906 4.0000 6 12.0110 2/ 1 32 0 3) C3 1.21666293 -0.61144232 2.04941022 4.0000 6 12.0110 3/ 1 32 0 4) C4 1.35625427 -0.67525738 0.64442667 4.0000 6 12.0110 4/ 1 32 0 5) C5 2.26261242 -1.12590835 3.01581781 4.0000 6 12.0110 5/ 1 32 0 6) C6 1.90432726 -0.95549133 4.49962337 4.0000 6 12.0110 6/ 1 32 0 7) C7 3.01847961 -1.50328256 5.39993349 4.0000 6 12.0110 7/ 1 32 0 8) C8 2.66178586 -1.33375987 6.88144043 4.0000 6 12.0110 8/ 1 32 0 9) C9 3.77571837 -1.88151647 7.78093795 4.0000 6 12.0110 9/ 1 32 0 10) C10 3.42442221 -1.71465569 9.25645641 4.0000 6 12.0110 10/ 1 32 0 11) C11 2.47048675 -1.21733522 -0.16658447 4.0000 6 12.0110 11/ 1 32 0 12) C12 2.52227535 -1.23707696 -1.56495909 4.0000 6 12.0110 12/ 1 32 0 13) C13 3.72063449 -1.82126357 -2.09176136 4.0000 6 12.0110 13/ 1 32 0 14) C14 4.60420386 -2.25772695 -1.07857299 4.0000 6 12.0110 14/ 1 32 0 15) C15 4.01283698 -1.95805573 -3.57131595 4.0000 6 12.0110 15/ 1 32 0 16) C16 2.91154131 -1.41491687 -4.49436476 4.0000 6 12.0110 16/ 1 32 0 17) C17 3.29089382 -1.59394116 -5.96935691 4.0000 6 12.0110 17/ 1 32 0 18) C18 2.19059891 -1.05098872 -6.88901221 4.0000 6 12.0110 18/ 1 32 0 19) C19 2.56885989 -1.22930930 -8.36376671 4.0000 6 12.0110 19/ 1 32 0 20) C20 1.47581117 -0.68980347 -9.28175037 4.0000 6 12.0110 20/ 1 32 0 21) C21 -2.15651876 1.03955982 1.50428716 4.0000 6 12.0110 21/ 1 32 0 22) C22 -3.03632685 1.47124506 0.48736091 4.0000 6 12.0110 22/ 1 32 0 23) C23 -4.23631676 2.05698129 1.00817260 4.0000 6 12.0110 23/ 1 32 0 24) C24 -4.29558006 2.08372398 2.40845282 4.0000 6 12.0110 24/ 1 32 0 25) C25 -2.73811325 1.32757806 -0.99032882 4.0000 6 12.0110 25/ 1 32 0 26) C26 -3.83370133 1.86375839 -1.92357744 4.0000 6 12.0110 26/ 1 32 0 27) C27 -3.44154710 1.67357238 -3.39413356 4.0000 6 12.0110 27/ 1 32 0 28) C28 -4.53318272 2.20740824 -4.32894544 4.0000 6 12.0110 28/ 1 32 0 29) C29 -4.13950982 2.01623651 -5.79818712 4.0000 6 12.0110 29/ 1 32 0 30) C30 -5.22334660 2.54612196 -6.73244909 4.0000 6 12.0110 30/ 1 32 0 31) C31 -5.42458428 2.63442735 3.20219862 4.0000 6 12.0110 31/ 1 32 0 32) C32 5.92985088 -2.90588680 -1.20329925 4.0000 6 12.0110 32/ 1 32 0 33) C33 -5.62231455 2.72905603 4.60386105 4.0000 6 12.0110 33/ 1 32 0 34) C34 -6.86632811 3.33667721 4.94914128 4.0000 6 12.0110 34/ 1 32 0 35) C35 -7.63765727 3.71532706 3.85169652 4.0000 6 12.0110 35/ 1 32 0 36) C36 -4.68994130 2.27174395 5.68830454 4.0000 6 12.0110 36/ 1 32 0 37) C37 6.74359028 -3.30839565 -0.13671909 4.0000 6 12.0110 37/ 1 32 0 38) C38 7.96748745 -3.90562395 -0.55610397 4.0000 6 12.0110 38/ 1 32 0 39) C39 8.11424499 -3.97183402 -1.94536017 4.0000 6 12.0110 39/ 1 32 0 40) C40 9.00308286 -4.41624159 0.39336715 4.0000 6 12.0110 40/ 1 32 0 41) S1 -0.01598580 -0.00235848 -0.00262605 16.0000 16 32.0600 41/ 1 32 0 42) S2 3.87715313 -1.90776074 0.37254660 16.0000 16 32.0600 42/ 1 32 0 43) S3 -2.88901677 1.39520564 2.95020645 16.0000 16 32.0600 43/ 1 32 0 44) S4 -6.78004000 3.29805468 2.50155971 16.0000 16 32.0600 44/ 1 32 0 45) S5 6.74633463 -3.29981997 -2.59664281 16.0000 16 32.0600 45/ 1 32 0 46) H1 -0.31231655 0.13174220 3.48567281 1.0000 1 1.0080 46/ 1 32 0 47) H2 3.21097113 -0.57978878 2.82266432 1.0000 1 1.0080 47/ 1 32 0 48) H3 2.41443533 -2.20875340 2.81749564 1.0000 1 1.0080 48/ 1 32 0 49) H4 0.96181181 -1.50536901 4.71590027 1.0000 1 1.0080 49/ 1 32 0 50) H5 1.75903571 0.12491174 4.72119445 1.0000 1 1.0080 50/ 1 32 0 51) H6 3.96463992 -0.95863972 5.18586979 1.0000 1 1.0080 51/ 1 32 0 52) H7 3.17012599 -2.58334782 5.18051870 1.0000 1 1.0080 52/ 1 32 0 53) H8 1.71582103 -1.87860455 7.09592271 1.0000 1 1.0080 53/ 1 32 0 54) H9 2.51043767 -0.25373560 7.10132100 1.0000 1 1.0080 54/ 1 32 0 55) H10 4.72385960 -1.33858798 7.57443575 1.0000 1 1.0080 55/ 1 32 0 56) H11 3.92988897 -2.96212189 7.56901512 1.0000 1 1.0080 56/ 1 32 0 57) H12 3.28619861 -0.63993643 9.50134785 1.0000 1 1.0080 57/ 1 32 0 58) H13 4.24709573 -2.11907165 9.88304664 1.0000 1 1.0080 58/ 1 32 0 59) H14 2.49063183 -2.26674325 9.49590474 1.0000 1 1.0080 59/ 1 32 0 60) H15 1.72366939 -0.84379972 -2.17804426 1.0000 1 1.0080 60/ 1 32 0 61) H16 4.15577164 -3.03647630 -3.79813204 1.0000 1 1.0080 61/ 1 32 0 62) H17 4.95292531 -1.40779727 -3.79113369 1.0000 1 1.0080 62/ 1 32 0 63) H18 2.76116584 -0.33191420 -4.28937024 1.0000 1 1.0080 63/ 1 32 0 64) H19 1.96326384 -1.96191117 -4.29665015 1.0000 1 1.0080 64/ 1 32 0 65) H20 3.44500622 -2.67532063 -6.18030761 1.0000 1 1.0080 65/ 1 32 0 66) H21 4.24028155 -1.05091735 -6.17288953 1.0000 1 1.0080 66/ 1 32 0 67) H22 2.03644124 0.03044875 -6.67812598 1.0000 1 1.0080 67/ 1 32 0 68) H23 1.24110496 -1.59398873 -6.68565873 1.0000 1 1.0080 68/ 1 32 0 69) H24 1.31839410 0.39459202 -9.09892940 1.0000 1 1.0080 69/ 1 32 0 70) H25 0.52204055 -1.23177927 -9.10654393 1.0000 1 1.0080 70/ 1 32 0 71) H26 1.77589238 -0.83177064 -10.34134857 1.0000 1 1.0080 71/ 1 32 0 72) H27 2.72072475 -2.30880967 -8.58282942 1.0000 1 1.0080 72/ 1 32 0 73) H28 3.51547658 -0.68564510 -8.57524358 1.0000 1 1.0080 73/ 1 32 0 74) H29 -5.03106831 2.44644833 0.38791508 1.0000 1 1.0080 74/ 1 32 0 75) H30 -2.59346539 0.24797810 -1.21055055 1.0000 1 1.0080 75/ 1 32 0 76) H31 -1.79743555 1.87752987 -1.20854720 1.0000 1 1.0080 76/ 1 32 0 77) H32 -3.98636672 2.94799060 -1.72720722 1.0000 1 1.0080 77/ 1 32 0 78) H33 -4.78286652 1.31731576 -1.72884257 1.0000 1 1.0080 78/ 1 32 0 79) H34 -3.28439074 0.59067509 -3.59503784 1.0000 1 1.0080 79/ 1 32 0 80) H35 -2.49076676 2.21573429 -3.59362800 1.0000 1 1.0080 80/ 1 32 0 81) H36 -4.69032985 3.29047004 -4.12903329 1.0000 1 1.0080 81/ 1 32 0 82) H37 -5.48404877 1.66512130 -4.13028167 1.0000 1 1.0080 82/ 1 32 0 83) H38 -6.17832016 2.00465546 -6.56234231 1.0000 1 1.0080 83/ 1 32 0 84) H39 -4.91196037 2.39481092 -7.78748956 1.0000 1 1.0080 84/ 1 32 0 85) H40 -5.38373043 3.63195842 -6.56119570 1.0000 1 1.0080 85/ 1 32 0 86) H41 -3.98424589 0.93496992 -6.00596128 1.0000 1 1.0080 86/ 1 32 0 87) H42 -3.19124739 2.55893412 -6.00479550 1.0000 1 1.0080 87/ 1 32 0 88) H43 -7.18758353 3.49224868 5.97103893 1.0000 1 1.0080 88/ 1 32 0 89) H44 -8.60887886 4.19006346 3.88202044 1.0000 1 1.0080 89/ 1 32 0 90) H45 -3.75917991 1.81730351 5.32648121 1.0000 1 1.0080 90/ 1 32 0 91) H46 -5.20726131 1.51956883 6.31995685 1.0000 1 1.0080 91/ 1 32 0 92) H47 -4.41490835 3.14054530 6.32227327 1.0000 1 1.0080 92/ 1 32 0 93) H48 6.47320982 -3.18029206 0.90352194 1.0000 1 1.0080 93/ 1 32 0 94) H49 8.95593310 -4.38153415 -2.48770699 1.0000 1 1.0080 94/ 1 32 0 95) H50 8.68360958 -4.26415976 1.44605982 1.0000 1 1.0080 95/ 1 32 0 96) H51 9.95851912 -3.87562428 0.22852316 1.0000 1 1.0080 96/ 1 32 0 97) H52 9.16297178 -5.50130062 0.22195280 1.0000 1 1.0080 97/ 1 32 0 Smallest atom distance ( 23 - 74) = 1.080756 --------------------------------------------------------------------------------------- BASIS SET INFORMATION Explicit basis set definition for all atoms I) AUXILIARY BASIS SETS Atom C1 : A-CARBON (5,2;5,2) Atom C2 : A-CARBON(+4) (3,3;3,3) Atom C3 : A-CARBON(+4) (3,3;3,3) Atom C4 : A-CARBON(+4) (3,3;3,3) Atom C5 : A-CARBON(+4) (3,3;3,3) Atom C6 : A-CARBON(+4) (3,3;3,3) Atom C7 : A-CARBON(+4) (3,3;3,3) Atom C8 : A-CARBON(+4) (3,3;3,3) Atom C9 : A-CARBON(+4) (3,3;3,3) Atom C10 : A-CARBON(+4) (3,3;3,3) Atom C11 : A-CARBON(+4) (3,3;3,3) Atom C12 : A-CARBON(+4) (3,3;3,3) Atom C13 : A-CARBON(+4) (3,3;3,3) Atom C14 : A-CARBON(+4) (3,3;3,3) Atom C15 : A-CARBON(+4) (3,3;3,3) Atom C16 : A-CARBON(+4) (3,3;3,3) Atom C17 : A-CARBON(+4) (3,3;3,3) Atom C18 : A-CARBON(+4) (3,3;3,3) Atom C19 : A-CARBON(+4) (3,3;3,3) Atom C20 : A-CARBON(+4) (3,3;3,3) Atom C21 : A-CARBON(+4) (3,3;3,3) Atom C22 : A-CARBON(+4) (3,3;3,3) Atom C23 : A-CARBON(+4) (3,3;3,3) Atom C24 : A-CARBON(+4) (3,3;3,3) Atom C25 : A-CARBON(+4) (3,3;3,3) Atom C26 : A-CARBON(+4) (3,3;3,3) Atom C27 : A-CARBON(+4) (3,3;3,3) Atom C28 : A-CARBON(+4) (3,3;3,3) Atom C29 : A-CARBON(+4) (3,3;3,3) Atom C30 : A-CARBON(+4) (3,3;3,3) Atom C31 : A-CARBON(+4) (3,3;3,3) Atom C32 : A-CARBON(+4) (3,3;3,3) Atom C33 : A-CARBON(+4) (3,3;3,3) Atom C34 : A-CARBON(+4) (3,3;3,3) Atom C35 : A-CARBON(+4) (3,3;3,3) Atom C36 : A-CARBON(+4) (3,3;3,3) Atom C37 : A-CARBON(+4) (3,3;3,3) Atom C38 : A-CARBON(+4) (3,3;3,3) Atom C39 : A-CARBON(+4) (3,3;3,3) Atom C40 : A-CARBON(+4) (3,3;3,3) Atom S1 : A-SULFUR (5,4;5,4) Atom S2 : A-SULFUR (5,4;5,4) Atom S3 : A-SULFUR (5,4;5,4) Atom S4 : A-SULFUR (5,4;5,4) Atom S5 : A-SULFUR (5,4;5,4) Atom H1 : A-HYDROGEN (3,1;3,1) Atom H2 : A-HYDROGEN (3,1;3,1) Atom H3 : A-HYDROGEN (3,1;3,1) Atom H4 : A-HYDROGEN (3,1;3,1) Atom H5 : A-HYDROGEN (3,1;3,1) Atom H6 : A-HYDROGEN (3,1;3,1) Atom H7 : A-HYDROGEN (3,1;3,1) Atom H8 : A-HYDROGEN (3,1;3,1) Atom H9 : A-HYDROGEN (3,1;3,1) Atom H10 : A-HYDROGEN (3,1;3,1) Atom H11 : A-HYDROGEN (3,1;3,1) Atom H12 : A-HYDROGEN (3,1;3,1) Atom H13 : A-HYDROGEN (3,1;3,1) Atom H14 : A-HYDROGEN (3,1;3,1) Atom H15 : A-HYDROGEN (3,1;3,1) Atom H16 : A-HYDROGEN (3,1;3,1) Atom H17 : A-HYDROGEN (3,1;3,1) Atom H18 : A-HYDROGEN (3,1;3,1) Atom H19 : A-HYDROGEN (3,1;3,1) Atom H20 : A-HYDROGEN (3,1;3,1) Atom H21 : A-HYDROGEN (3,1;3,1) Atom H22 : A-HYDROGEN (3,1;3,1) Atom H23 : A-HYDROGEN (3,1;3,1) Atom H24 : A-HYDROGEN (3,1;3,1) Atom H25 : A-HYDROGEN (3,1;3,1) Atom H26 : A-HYDROGEN (3,1;3,1) Atom H27 : A-HYDROGEN (3,1;3,1) Atom H28 : A-HYDROGEN (3,1;3,1) Atom H29 : A-HYDROGEN (3,1;3,1) Atom H30 : A-HYDROGEN (3,1;3,1) Atom H31 : A-HYDROGEN (3,1;3,1) Atom H32 : A-HYDROGEN (3,1;3,1) Atom H33 : A-HYDROGEN (3,1;3,1) Atom H34 : A-HYDROGEN (3,1;3,1) Atom H35 : A-HYDROGEN (3,1;3,1) Atom H36 : A-HYDROGEN (3,1;3,1) Atom H37 : A-HYDROGEN (3,1;3,1) Atom H38 : A-HYDROGEN (3,1;3,1) Atom H39 : A-HYDROGEN (3,1;3,1) Atom H40 : A-HYDROGEN (3,1;3,1) Atom H41 : A-HYDROGEN (3,1;3,1) Atom H42 : A-HYDROGEN (3,1;3,1) Atom H43 : A-HYDROGEN (3,1;3,1) Atom H44 : A-HYDROGEN (3,1;3,1) Atom H45 : A-HYDROGEN (3,1;3,1) Atom H46 : A-HYDROGEN (3,1;3,1) Atom H47 : A-HYDROGEN (3,1;3,1) Atom H48 : A-HYDROGEN (3,1;3,1) Atom H49 : A-HYDROGEN (3,1;3,1) Atom H50 : A-HYDROGEN (3,1;3,1) Atom H51 : A-HYDROGEN (3,1;3,1) Atom H52 : A-HYDROGEN (3,1;3,1) II) ORBITAL BASIS SETS Atom C1 : O-CARBON iii_iglo Atom C2 : O-CARBON(+4) (311/211/1) Atom C3 : O-CARBON(+4) (311/211/1) Atom C4 : O-CARBON(+4) (311/211/1) Atom C5 : O-CARBON(+4) (311/211/1) Atom C6 : O-CARBON(+4) (311/211/1) Atom C7 : O-CARBON(+4) (311/211/1) Atom C8 : O-CARBON(+4) (311/211/1) Atom C9 : O-CARBON(+4) (311/211/1) Atom C10 : O-CARBON(+4) (311/211/1) Atom C11 : O-CARBON(+4) (311/211/1) Atom C12 : O-CARBON(+4) (311/211/1) Atom C13 : O-CARBON(+4) (311/211/1) Atom C14 : O-CARBON(+4) (311/211/1) Atom C15 : O-CARBON(+4) (311/211/1) Atom C16 : O-CARBON(+4) (311/211/1) Atom C17 : O-CARBON(+4) (311/211/1) Atom C18 : O-CARBON(+4) (311/211/1) Atom C19 : O-CARBON(+4) (311/211/1) Atom C20 : O-CARBON(+4) (311/211/1) Atom C21 : O-CARBON(+4) (311/211/1) Atom C22 : O-CARBON(+4) (311/211/1) Atom C23 : O-CARBON(+4) (311/211/1) Atom C24 : O-CARBON(+4) (311/211/1) Atom C25 : O-CARBON(+4) (311/211/1) Atom C26 : O-CARBON(+4) (311/211/1) Atom C27 : O-CARBON(+4) (311/211/1) Atom C28 : O-CARBON(+4) (311/211/1) Atom C29 : O-CARBON(+4) (311/211/1) Atom C30 : O-CARBON(+4) (311/211/1) Atom C31 : O-CARBON(+4) (311/211/1) Atom C32 : O-CARBON(+4) (311/211/1) Atom C33 : O-CARBON(+4) (311/211/1) Atom C34 : O-CARBON(+4) (311/211/1) Atom C35 : O-CARBON(+4) (311/211/1) Atom C36 : O-CARBON(+4) (311/211/1) Atom C37 : O-CARBON(+4) (311/211/1) Atom C38 : O-CARBON(+4) (311/211/1) Atom C39 : O-CARBON(+4) (311/211/1) Atom C40 : O-CARBON(+4) (311/211/1) Atom S1 : O-SULFUR (73111/6111/1) Atom S2 : O-SULFUR (73111/6111/1) Atom S3 : O-SULFUR (73111/6111/1) Atom S4 : O-SULFUR (73111/6111/1) Atom S5 : O-SULFUR (73111/6111/1) Atom H1 : O-HYDROGEN (311/1) misc Atom H2 : O-HYDROGEN (311/1) misc Atom H3 : O-HYDROGEN (311/1) misc Atom H4 : O-HYDROGEN (311/1) misc Atom H5 : O-HYDROGEN (311/1) misc Atom H6 : O-HYDROGEN (311/1) misc Atom H7 : O-HYDROGEN (311/1) misc Atom H8 : O-HYDROGEN (311/1) misc Atom H9 : O-HYDROGEN (311/1) misc Atom H10 : O-HYDROGEN (311/1) misc Atom H11 : O-HYDROGEN (311/1) misc Atom H12 : O-HYDROGEN (311/1) misc Atom H13 : O-HYDROGEN (311/1) misc Atom H14 : O-HYDROGEN (311/1) misc Atom H15 : O-HYDROGEN (311/1) misc Atom H16 : O-HYDROGEN (311/1) misc Atom H17 : O-HYDROGEN (311/1) misc Atom H18 : O-HYDROGEN (311/1) misc Atom H19 : O-HYDROGEN (311/1) misc Atom H20 : O-HYDROGEN (311/1) misc Atom H21 : O-HYDROGEN (311/1) misc Atom H22 : O-HYDROGEN (311/1) misc Atom H23 : O-HYDROGEN (311/1) misc Atom H24 : O-HYDROGEN (311/1) misc Atom H25 : O-HYDROGEN (311/1) misc Atom H26 : O-HYDROGEN (311/1) misc Atom H27 : O-HYDROGEN (311/1) misc Atom H28 : O-HYDROGEN (311/1) misc Atom H29 : O-HYDROGEN (311/1) misc Atom H30 : O-HYDROGEN (311/1) misc Atom H31 : O-HYDROGEN (311/1) misc Atom H32 : O-HYDROGEN (311/1) misc Atom H33 : O-HYDROGEN (311/1) misc Atom H34 : O-HYDROGEN (311/1) misc Atom H35 : O-HYDROGEN (311/1) misc Atom H36 : O-HYDROGEN (311/1) misc Atom H37 : O-HYDROGEN (311/1) misc Atom H38 : O-HYDROGEN (311/1) misc Atom H39 : O-HYDROGEN (311/1) misc Atom H40 : O-HYDROGEN (311/1) misc Atom H41 : O-HYDROGEN (311/1) misc Atom H42 : O-HYDROGEN (311/1) misc Atom H43 : O-HYDROGEN (311/1) misc Atom H44 : O-HYDROGEN (311/1) misc Atom H45 : O-HYDROGEN (311/1) misc Atom H46 : O-HYDROGEN (311/1) misc Atom H47 : O-HYDROGEN (311/1) misc Atom H48 : O-HYDROGEN (311/1) misc Atom H49 : O-HYDROGEN (311/1) misc Atom H50 : O-HYDROGEN (311/1) misc Atom H51 : O-HYDROGEN (311/1) misc Atom H52 : O-HYDROGEN (311/1) misc BASIS DIMENSIONS Auxiliary bases : NBCH= 2213 NBXC= 2213 FIXED NAUXFN= 3800 Orbital bases : Contractions NCNTRT= 1166 FIXED NCONTS= 1900 NNNS=305 NNNP=195 NNND= 46 Primitives NPRIM= 837 FIXED NPRIMS=35000 Integral sizes (pointers, optimization) : SS= 2687511, PS= 2668753, PP= 1316991, DS= 1127157, DP= 1155513, DD= 1031175 Limit= 48000000 III) MODEL POTENTIALS Atom C2 : P-CARBON(+4) (3,1:8,0) Atom C3 : P-CARBON(+4) (3,1:8,0) Atom C4 : P-CARBON(+4) (3,1:8,0) Atom C5 : P-CARBON(+4) (3,1:8,0) Atom C6 : P-CARBON(+4) (3,1:8,0) Atom C7 : P-CARBON(+4) (3,1:8,0) Atom C8 : P-CARBON(+4) (3,1:8,0) Atom C9 : P-CARBON(+4) (3,1:8,0) Atom C10 : P-CARBON(+4) (3,1:8,0) Atom C11 : P-CARBON(+4) (3,1:8,0) Atom C12 : P-CARBON(+4) (3,1:8,0) Atom C13 : P-CARBON(+4) (3,1:8,0) Atom C14 : P-CARBON(+4) (3,1:8,0) Atom C15 : P-CARBON(+4) (3,1:8,0) Atom C16 : P-CARBON(+4) (3,1:8,0) Atom C17 : P-CARBON(+4) (3,1:8,0) Atom C18 : P-CARBON(+4) (3,1:8,0) Atom C19 : P-CARBON(+4) (3,1:8,0) Atom C20 : P-CARBON(+4) (3,1:8,0) Atom C21 : P-CARBON(+4) (3,1:8,0) Atom C22 : P-CARBON(+4) (3,1:8,0) Atom C23 : P-CARBON(+4) (3,1:8,0) Atom C24 : P-CARBON(+4) (3,1:8,0) Atom C25 : P-CARBON(+4) (3,1:8,0) Atom C26 : P-CARBON(+4) (3,1:8,0) Atom C27 : P-CARBON(+4) (3,1:8,0) Atom C28 : P-CARBON(+4) (3,1:8,0) Atom C29 : P-CARBON(+4) (3,1:8,0) Atom C30 : P-CARBON(+4) (3,1:8,0) Atom C31 : P-CARBON(+4) (3,1:8,0) Atom C32 : P-CARBON(+4) (3,1:8,0) Atom C33 : P-CARBON(+4) (3,1:8,0) Atom C34 : P-CARBON(+4) (3,1:8,0) Atom C35 : P-CARBON(+4) (3,1:8,0) Atom C36 : P-CARBON(+4) (3,1:8,0) Atom C37 : P-CARBON(+4) (3,1:8,0) Atom C38 : P-CARBON(+4) (3,1:8,0) Atom C39 : P-CARBON(+4) (3,1:8,0) Atom C40 : P-CARBON(+4) (3,1:8,0) WARNING! Electron count may be inconsistent: Electrons from atom charges alpha/beta = 147 / 147 Electrons from occupations alpha/beta = 146.50000000 / 147.00000000 Alpha and beta orbitals treated independently according to occupation (NEW) SYMMETRIZATION INFORMATION Symmetrized Kohn-Sham matrix used Orbital basis symmetry decomposition (symm. group C1 ) Representation : A Basis functions : 1120 Alpha occupation: 147 Beta occupation: 147 46 contaminants (s-comb. of d, etc) removed from basis Symmetrizing matrix constructed SSXC not found on unit 20, will be computed ------------------------------------------------------------------------------ SCF ITERATION STARTS NOW ------------------------------------------------------------------------------ ITER TOTAL ENERGY DECREASE AVER-DENSTY MAX-DENSITY DIIS CPU 1 289.80128126 0.00000000 10.000000 0.000000 0.00000 622.27 2 -1227.68776249 1517.48904374 0.382716 79.596691 4.23547 155.94 3 -1659.16835519 431.48059270 0.261654 53.189442 2.88150 156.08 4 -1812.45584660 153.28749140 0.752910 143.658537 2.29153 154.62 5 -1884.84934667 72.39350007 1.016238 188.612892 1.92840 155.56 6 -1925.06752398 40.21817731 0.355072 61.181798 1.79179 156.38 7 -1950.48349705 25.41597307 0.249338 31.472223 1.72986 155.04 8 -1975.78901291 25.30551586 0.205836 22.700928 1.64030 154.91 9 -1997.74758916 21.95857625 0.194782 21.510264 1.56723 155.91 10 -2014.52958668 16.78199752 0.187388 20.781402 1.48019 156.58 11 -2030.60422582 16.07463914 0.177322 19.912701 1.39677 155.66 12 -2044.63693705 14.03271123 0.171635 18.966296 1.37098 156.00 13 -2057.52766122 12.89072417 0.164652 18.406352 1.34463 157.09 14 -2069.78623010 12.25856888 0.157372 17.873361 1.31971 155.02 15 -2080.92223710 11.13600700 0.149850 16.534982 1.29325 156.10 16 -2091.31226790 10.39003080 0.142354 15.497821 1.26582 155.38 17 -2101.44706841 10.13480050 0.136237 15.778606 1.23857 154.40 18 -2110.68863898 9.24157058 0.130208 15.716015 1.20936 155.57 19 -2119.29139707 8.60275809 0.123947 14.995073 1.18039 161.17 20 -2127.39814090 8.10674383 0.117926 14.275490 1.15036 156.59 21 -2135.05912858 7.66098767 0.112165 13.585866 1.11971 155.62 22 -2142.30631102 7.24718244 0.106666 12.927902 1.08875 155.67 23 -2149.16701398 6.86070296 0.101424 12.300431 1.05761 154.95 24 -2155.66519444 6.49818046 0.096430 11.701986 1.02639 155.60 25 -2161.82203192 6.15683748 0.091674 11.131342 0.99673 155.20 26 -2167.65689487 5.83486295 0.087147 10.587329 0.96754 156.40 27 -2173.18782818 5.53093331 0.082838 10.068790 0.93848 155.41 28 -2178.43172430 5.24389611 0.078737 9.574606 0.90964 155.44 29 -2183.40437489 4.97265060 0.074836 9.103722 0.88107 156.56 30 -2188.12057760 4.71620270 0.071125 8.655139 0.85283 156.46 31 -2192.59420874 4.47363114 0.067595 8.227902 0.82498 156.38 32 -2196.83829278 4.24408404 0.064238 7.821094 0.79757 156.15 33 -2200.86508790 4.02679513 0.061046 7.433830 0.77065 155.56 34 -2204.68613866 3.82105076 0.058011 7.065254 0.74424 155.86 35 -2208.31231007 3.62617141 0.055125 6.714534 0.71837 155.56 36 -2211.75386857 3.44155850 0.052382 6.380869 0.69307 155.42 37 -2215.02048225 3.26661368 0.049774 6.063482 0.66836 156.62 38 -2218.12128745 3.10080520 0.047295 5.761625 0.64425 155.14 39 -2221.06491406 2.94362661 0.044939 5.474578 0.62076 155.03 40 -2223.85951069 2.79459663 0.042699 5.201645 0.59788 154.68 41 -2226.51278850 2.65327781 0.040571 4.942161 0.57562 154.48 42 -2229.03203717 2.51924868 0.038548 4.695485 0.55398 154.98 43 -2231.42414588 2.39210871 0.036626 4.461007 0.53296 155.35 44 -2233.69564266 2.27149678 0.034799 4.238138 0.51257 154.70 45 -2235.85270421 2.15706155 0.033062 4.026319 0.49279 154.90 46 -2237.90117351 2.04846929 0.031413 3.825014 0.47361 155.13 47 -2239.84659391 1.94542040 0.029845 3.633712 0.45504 156.22 48 -2241.69421094 1.84761703 0.028355 3.451924 0.43706 156.52 49 -2243.44899582 1.75478487 0.026939 3.279185 0.41967 155.04 50 -2245.11566107 1.66666526 0.025594 3.115051 0.40285 156.28 51 -2246.69867093 1.58300986 0.024316 2.959100 0.38660 154.35 52 -2248.20226523 1.50359430 0.023102 2.810928 0.37090 155.74 53 -2249.63045860 1.42819337 0.021948 2.670151 0.35575 154.67 54 -2250.98705770 1.35659910 0.020852 2.536405 0.34112 155.83 55 -2252.27567946 1.28862177 0.019810 2.409341 0.32701 154.34 56 -2253.49974529 1.22406582 0.018820 2.288628 0.31341 154.80 57 -2254.66251306 1.16276777 0.017880 2.173951 0.30030 154.95 58 -2255.76706712 1.10455405 0.016987 2.065010 0.28767 154.60 59 -2256.81633534 1.04926823 0.016138 1.961520 0.27550 155.72 60 -2257.81310073 0.99676539 0.015331 1.863211 0.26378 154.80 61 -2258.75999792 0.94689719 0.014565 1.769823 0.25250 155.41 62 -2259.65952565 0.89952773 0.013837 1.681112 0.24164 157.46 63 -2260.51406991 0.85454426 0.013146 1.596844 0.23117 155.31 64 -2261.32588368 0.81181376 0.012489 1.516797 0.22107 155.09 65 -2262.09711205 0.77122837 0.011864 1.440761 0.21129 156.17 66 -2262.82979092 0.73267887 0.011271 1.368536 0.20171 155.54 67 -2263.52584613 0.69605521 0.010708 1.299930 0.19197 155.15 68 -2264.18711336 0.66126723 0.010173 1.234763 0.18008 155.45 69 -2264.81533992 0.62822657 0.009664 1.172863 0.16923 154.70 70 -2265.41217564 0.59683572 0.009181 1.114067 0.16175 155.10 71 -2265.97918969 0.56701405 0.008722 1.058218 0.15937 155.18 72 -2266.51787599 0.53868630 0.008286 1.005169 0.15352 154.82 73 -2267.02965755 0.51178156 0.007872 0.954781 0.14707 154.86 74 -2267.51586997 0.48621242 0.007478 0.906920 0.14067 156.52 75 -2267.97780124 0.46193127 0.007104 0.861458 0.13438 155.64 76 -2268.41665658 0.43885534 0.006749 0.818276 0.12839 156.56 77 -2268.83359603 0.41693945 0.006412 0.777260 0.12261 156.78 78 -2269.22971303 0.39611699 0.006091 0.738301 0.11707 156.77 79 -2269.60604783 0.37633480 0.005786 0.701296 0.11175 155.94 80 -2269.96358897 0.35754114 0.005497 0.666147 0.10666 156.39 81 -2270.30327653 0.33968755 0.005222 0.632760 0.10179 155.74 82 -2270.62600230 0.32272578 0.004961 0.601048 0.09712 153.81 83 -2270.93261235 0.30661005 0.004713 0.570926 0.09266 155.51 84 -2271.22390951 0.29129716 0.004477 0.542315 0.08838 159.75 85 -2271.50066459 0.27675509 0.004254 0.515139 0.08430 155.44 86 -2271.76359893 0.26293434 0.004041 0.489325 0.08039 155.56 87 -2272.01340553 0.24980659 0.003839 0.464806 0.07666 156.20 88 -2272.25073961 0.23733409 0.003647 0.441516 0.07309 155.80 89 -2272.47622561 0.22548600 0.003465 0.419394 0.06968 156.07 90 -2272.69044773 0.21422212 0.003291 0.398382 0.06642 155.75 91 -2272.89397587 0.20352814 0.003127 0.378423 0.06331 155.15 92 -2273.08734408 0.19336820 0.002970 0.359464 0.06034 155.88 93 -2273.27105345 0.18370937 0.002822 0.341457 0.05750 155.52 94 -2273.44559606 0.17454261 0.002681 0.324351 0.05479 156.15 95 -2273.61141854 0.16582247 0.002547 0.308104 0.05220 155.72 96 -2273.76896054 0.15754200 0.002419 0.292671 0.04973 155.65 DIIS turned on... 97 -2273.91863991 0.14967937 0.002298 0.278011 0.04742 159.55 98 -2274.06085226 0.14221235 0.002183 0.264088 0.04516 158.84 99 -2276.76555857 2.70470631 0.002074 0.250849 0.00208 159.15 100 -2276.76603932 0.00048075 0.000018 0.001598 0.00116 159.29 ------------------------------------------------------------------------------ SCF TERMINATED AFTER 100 STEPS (NOT CONVERGED?) ------------------------------------------------------------------------------ FINAL ENERGY / CHARGE / GEOMETRY RESULTS : Total energy (H) = -2276.8556486184 (incl. numerical value for EXC) Nuc-nuc energy (H) = 3751.7023822213 El-nuc energy (H) = -12889.1946579912 Kinetic energy (H) = 2255.8220103346 Coulomb energy (H) = 4825.3250436359 Ex-cor energy (H) = -220.5104268190 -/2 (H) = 4825.2840966617 /2 (H) = 4825.6548499152 Total exchange energy (H) = -209.4751942423 Total correlation energy (H) = -11.0352325768 Decomposition of exchange / correlation : Atom 1 : Eex(H)= -4.5704866402, Ecor(H)= -0.2116611040 Atom 2 : Eex(H)= -1.5822531537, Ecor(H)= -0.1591211108 Atom 3 : Eex(H)= -1.5951183655, Ecor(H)= -0.1646282052 Atom 4 : Eex(H)= -1.5357026692, Ecor(H)= -0.1598102879 Atom 5 : Eex(H)= -1.6285487703, Ecor(H)= -0.1685602616 Atom 6 : Eex(H)= -1.6411854161, Ecor(H)= -0.1697853508 Atom 7 : Eex(H)= -1.6412233589, Ecor(H)= -0.1695116584 Atom 8 : Eex(H)= -1.6419332406, Ecor(H)= -0.1695641010 Atom 9 : Eex(H)= -1.6426306912, Ecor(H)= -0.1693205289 Atom 10 : Eex(H)= -1.6398084412, Ecor(H)= -0.1656662408 Atom 11 : Eex(H)= -1.5480296473, Ecor(H)= -0.1613374275 Atom 12 : Eex(H)= -1.5982582749, Ecor(H)= -0.1615407728 Atom 13 : Eex(H)= -1.5957142672, Ecor(H)= -0.1647374317 Atom 14 : Eex(H)= -1.5389948928, Ecor(H)= -0.1604632986 Atom 15 : Eex(H)= -1.6281294291, Ecor(H)= -0.1685271534 Atom 16 : Eex(H)= -1.6413225591, Ecor(H)= -0.1697314792 Atom 17 : Eex(H)= -1.6411131723, Ecor(H)= -0.1694927524 Atom 18 : Eex(H)= -1.6419365294, Ecor(H)= -0.1695759332 Atom 19 : Eex(H)= -1.6434175130, Ecor(H)= -0.1694232509 Atom 20 : Eex(H)= -1.6393171787, Ecor(H)= -0.1656154511 Atom 21 : Eex(H)= -1.5371268596, Ecor(H)= -0.1599954790 Atom 22 : Eex(H)= -1.5950774091, Ecor(H)= -0.1646959439 Atom 23 : Eex(H)= -1.5990926752, Ecor(H)= -0.1616475714 Atom 24 : Eex(H)= -1.5380886815, Ecor(H)= -0.1600499055 Atom 25 : Eex(H)= -1.6282245402, Ecor(H)= -0.1686009956 Atom 26 : Eex(H)= -1.6409365431, Ecor(H)= -0.1696613267 Atom 27 : Eex(H)= -1.6415037721, Ecor(H)= -0.1695472010 Atom 28 : Eex(H)= -1.6414730921, Ecor(H)= -0.1695445133 Atom 29 : Eex(H)= -1.6438209002, Ecor(H)= -0.1694552686 Atom 30 : Eex(H)= -1.6390261852, Ecor(H)= -0.1656177816 Atom 31 : Eex(H)= -1.5423434359, Ecor(H)= -0.1608694907 Atom 32 : Eex(H)= -1.5460504592, Ecor(H)= -0.1611816014 Atom 33 : Eex(H)= -1.6016357581, Ecor(H)= -0.1650264067 Atom 34 : Eex(H)= -1.6044371748, Ecor(H)= -0.1614442635 Atom 35 : Eex(H)= -1.5544947790, Ecor(H)= -0.1571360486 Atom 36 : Eex(H)= -1.6296202608, Ecor(H)= -0.1646349827 Atom 37 : Eex(H)= -1.6013261280, Ecor(H)= -0.1615680788 Atom 38 : Eex(H)= -1.6131882754, Ecor(H)= -0.1656957596 Atom 39 : Eex(H)= -1.5584556907, Ecor(H)= -0.1579099511 Atom 40 : Eex(H)= -1.6285385386, Ecor(H)= -0.1643366996 Atom 41 : Eex(H)= -25.1694041211, Ecor(H)= -0.6388924412 Atom 42 : Eex(H)= -25.1849651151, Ecor(H)= -0.6419097279 Atom 43 : Eex(H)= -25.1828994020, Ecor(H)= -0.6416620992 Atom 44 : Eex(H)= -25.1721706319, Ecor(H)= -0.6399035991 Atom 45 : Eex(H)= -25.1770690109, Ecor(H)= -0.6408444099 Atom 46 : Eex(H)= -0.3045568021, Ecor(H)= -0.0218631453 Atom 47 : Eex(H)= -0.3057005501, Ecor(H)= -0.0224882053 Atom 48 : Eex(H)= -0.3058140637, Ecor(H)= -0.0224952055 Atom 49 : Eex(H)= -0.3145728265, Ecor(H)= -0.0229659730 Atom 50 : Eex(H)= -0.3146791878, Ecor(H)= -0.0229745509 Atom 51 : Eex(H)= -0.3157942555, Ecor(H)= -0.0229533923 Atom 52 : Eex(H)= -0.3158894874, Ecor(H)= -0.0229577044 Atom 53 : Eex(H)= -0.3168126133, Ecor(H)= -0.0230193877 Atom 54 : Eex(H)= -0.3169004541, Ecor(H)= -0.0230270937 Atom 55 : Eex(H)= -0.3183318257, Ecor(H)= -0.0230372481 Atom 56 : Eex(H)= -0.3184046707, Ecor(H)= -0.0230419772 Atom 57 : Eex(H)= -0.3209435998, Ecor(H)= -0.0231028451 Atom 58 : Eex(H)= -0.3212020899, Ecor(H)= -0.0230237392 Atom 59 : Eex(H)= -0.3208026373, Ecor(H)= -0.0230967300 Atom 60 : Eex(H)= -0.3096461627, Ecor(H)= -0.0224534944 Atom 61 : Eex(H)= -0.3066322904, Ecor(H)= -0.0225543708 Atom 62 : Eex(H)= -0.3064554230, Ecor(H)= -0.0225267913 Atom 63 : Eex(H)= -0.3150193518, Ecor(H)= -0.0230263189 Atom 64 : Eex(H)= -0.3150079378, Ecor(H)= -0.0230179194 Atom 65 : Eex(H)= -0.3160157146, Ecor(H)= -0.0229620418 Atom 66 : Eex(H)= -0.3160484406, Ecor(H)= -0.0229655992 Atom 67 : Eex(H)= -0.3170806678, Ecor(H)= -0.0230495856 Atom 68 : Eex(H)= -0.3170697512, Ecor(H)= -0.0230523370 Atom 69 : Eex(H)= -0.3209779689, Ecor(H)= -0.0231059606 Atom 70 : Eex(H)= -0.3210662031, Ecor(H)= -0.0231107809 Atom 71 : Eex(H)= -0.3217139730, Ecor(H)= -0.0230571893 Atom 72 : Eex(H)= -0.3183818833, Ecor(H)= -0.0230492303 Atom 73 : Eex(H)= -0.3183095616, Ecor(H)= -0.0230488696 Atom 74 : Eex(H)= -0.3077877259, Ecor(H)= -0.0222760354 Atom 75 : Eex(H)= -0.3073464973, Ecor(H)= -0.0226435326 Atom 76 : Eex(H)= -0.3071920062, Ecor(H)= -0.0226185932 Atom 77 : Eex(H)= -0.3139542450, Ecor(H)= -0.0229093335 Atom 78 : Eex(H)= -0.3139222537, Ecor(H)= -0.0229026677 Atom 79 : Eex(H)= -0.3163179891, Ecor(H)= -0.0230135380 Atom 80 : Eex(H)= -0.3163140692, Ecor(H)= -0.0230116998 Atom 81 : Eex(H)= -0.3166689919, Ecor(H)= -0.0230007478 Atom 82 : Eex(H)= -0.3166420279, Ecor(H)= -0.0230006209 Atom 83 : Eex(H)= -0.3208455642, Ecor(H)= -0.0230878300 Atom 84 : Eex(H)= -0.3215973525, Ecor(H)= -0.0230563719 Atom 85 : Eex(H)= -0.3207759081, Ecor(H)= -0.0230845440 Atom 86 : Eex(H)= -0.3184156652, Ecor(H)= -0.0230659283 Atom 87 : Eex(H)= -0.3183145443, Ecor(H)= -0.0230628292 Atom 88 : Eex(H)= -0.3139118956, Ecor(H)= -0.0221814724 Atom 89 : Eex(H)= -0.3057135401, Ecor(H)= -0.0214603550 Atom 90 : Eex(H)= -0.3138246871, Ecor(H)= -0.0232475862 Atom 91 : Eex(H)= -0.3132936457, Ecor(H)= -0.0225009878 Atom 92 : Eex(H)= -0.3131326709, Ecor(H)= -0.0224889914 Atom 93 : Eex(H)= -0.3108463952, Ecor(H)= -0.0222501314 Atom 94 : Eex(H)= -0.3049745347, Ecor(H)= -0.0214981689 Atom 95 : Eex(H)= -0.3168206538, Ecor(H)= -0.0227393704 Atom 96 : Eex(H)= -0.3154085763, Ecor(H)= -0.0226068842 Atom 97 : Eex(H)= -0.3152487581, Ecor(H)= -0.0225913229 Total electron charge (num. int.) = 293.52295570, Error= 0.47704430 GEOMETRY System has C1 symmetry (Angstrom) ------------------------------------------------------------------------------- Atom x y z q nuc mass neq ------------------------------------------------------------------------------- 1) C1 -0.82998570 0.39131282 1.38566726 6.0000 6 12.0110 1/ 1 2) C2 -0.01947705 -0.00824240 2.45464906 4.0000 6 12.0110 2/ 1 3) C3 1.21666293 -0.61144232 2.04941022 4.0000 6 12.0110 3/ 1 4) C4 1.35625427 -0.67525738 0.64442667 4.0000 6 12.0110 4/ 1 5) C5 2.26261242 -1.12590835 3.01581781 4.0000 6 12.0110 5/ 1 6) C6 1.90432726 -0.95549133 4.49962337 4.0000 6 12.0110 6/ 1 7) C7 3.01847961 -1.50328256 5.39993349 4.0000 6 12.0110 7/ 1 8) C8 2.66178586 -1.33375987 6.88144043 4.0000 6 12.0110 8/ 1 9) C9 3.77571837 -1.88151647 7.78093795 4.0000 6 12.0110 9/ 1 10) C10 3.42442221 -1.71465569 9.25645641 4.0000 6 12.0110 10/ 1 11) C11 2.47048675 -1.21733522 -0.16658447 4.0000 6 12.0110 11/ 1 12) C12 2.52227535 -1.23707696 -1.56495909 4.0000 6 12.0110 12/ 1 13) C13 3.72063449 -1.82126357 -2.09176136 4.0000 6 12.0110 13/ 1 14) C14 4.60420386 -2.25772695 -1.07857299 4.0000 6 12.0110 14/ 1 15) C15 4.01283698 -1.95805573 -3.57131595 4.0000 6 12.0110 15/ 1 16) C16 2.91154131 -1.41491687 -4.49436476 4.0000 6 12.0110 16/ 1 17) C17 3.29089382 -1.59394116 -5.96935691 4.0000 6 12.0110 17/ 1 18) C18 2.19059891 -1.05098872 -6.88901221 4.0000 6 12.0110 18/ 1 19) C19 2.56885989 -1.22930930 -8.36376671 4.0000 6 12.0110 19/ 1 20) C20 1.47581117 -0.68980347 -9.28175037 4.0000 6 12.0110 20/ 1 21) C21 -2.15651876 1.03955982 1.50428716 4.0000 6 12.0110 21/ 1 22) C22 -3.03632685 1.47124506 0.48736091 4.0000 6 12.0110 22/ 1 23) C23 -4.23631676 2.05698129 1.00817260 4.0000 6 12.0110 23/ 1 24) C24 -4.29558006 2.08372398 2.40845282 4.0000 6 12.0110 24/ 1 25) C25 -2.73811325 1.32757806 -0.99032882 4.0000 6 12.0110 25/ 1 26) C26 -3.83370133 1.86375839 -1.92357744 4.0000 6 12.0110 26/ 1 27) C27 -3.44154710 1.67357238 -3.39413356 4.0000 6 12.0110 27/ 1 28) C28 -4.53318272 2.20740824 -4.32894544 4.0000 6 12.0110 28/ 1 29) C29 -4.13950982 2.01623651 -5.79818712 4.0000 6 12.0110 29/ 1 30) C30 -5.22334660 2.54612196 -6.73244909 4.0000 6 12.0110 30/ 1 31) C31 -5.42458428 2.63442735 3.20219862 4.0000 6 12.0110 31/ 1 32) C32 5.92985088 -2.90588680 -1.20329925 4.0000 6 12.0110 32/ 1 33) C33 -5.62231455 2.72905603 4.60386105 4.0000 6 12.0110 33/ 1 34) C34 -6.86632811 3.33667721 4.94914128 4.0000 6 12.0110 34/ 1 35) C35 -7.63765727 3.71532706 3.85169652 4.0000 6 12.0110 35/ 1 36) C36 -4.68994130 2.27174395 5.68830454 4.0000 6 12.0110 36/ 1 37) C37 6.74359028 -3.30839565 -0.13671909 4.0000 6 12.0110 37/ 1 38) C38 7.96748745 -3.90562395 -0.55610397 4.0000 6 12.0110 38/ 1 39) C39 8.11424499 -3.97183402 -1.94536017 4.0000 6 12.0110 39/ 1 40) C40 9.00308286 -4.41624159 0.39336715 4.0000 6 12.0110 40/ 1 41) S1 -0.01598580 -0.00235848 -0.00262605 16.0000 16 32.0600 41/ 1 42) S2 3.87715313 -1.90776074 0.37254660 16.0000 16 32.0600 42/ 1 43) S3 -2.88901677 1.39520564 2.95020645 16.0000 16 32.0600 43/ 1 44) S4 -6.78004000 3.29805468 2.50155971 16.0000 16 32.0600 44/ 1 45) S5 6.74633463 -3.29981997 -2.59664281 16.0000 16 32.0600 45/ 1 46) H1 -0.31231655 0.13174220 3.48567281 1.0000 1 1.0080 46/ 1 47) H2 3.21097113 -0.57978878 2.82266432 1.0000 1 1.0080 47/ 1 48) H3 2.41443533 -2.20875340 2.81749564 1.0000 1 1.0080 48/ 1 49) H4 0.96181181 -1.50536901 4.71590027 1.0000 1 1.0080 49/ 1 50) H5 1.75903571 0.12491174 4.72119445 1.0000 1 1.0080 50/ 1 51) H6 3.96463992 -0.95863972 5.18586979 1.0000 1 1.0080 51/ 1 52) H7 3.17012599 -2.58334782 5.18051870 1.0000 1 1.0080 52/ 1 53) H8 1.71582103 -1.87860455 7.09592271 1.0000 1 1.0080 53/ 1 54) H9 2.51043767 -0.25373560 7.10132100 1.0000 1 1.0080 54/ 1 55) H10 4.72385960 -1.33858798 7.57443575 1.0000 1 1.0080 55/ 1 56) H11 3.92988897 -2.96212189 7.56901512 1.0000 1 1.0080 56/ 1 57) H12 3.28619861 -0.63993643 9.50134785 1.0000 1 1.0080 57/ 1 58) H13 4.24709573 -2.11907165 9.88304664 1.0000 1 1.0080 58/ 1 59) H14 2.49063183 -2.26674325 9.49590474 1.0000 1 1.0080 59/ 1 60) H15 1.72366939 -0.84379972 -2.17804426 1.0000 1 1.0080 60/ 1 61) H16 4.15577164 -3.03647630 -3.79813204 1.0000 1 1.0080 61/ 1 62) H17 4.95292531 -1.40779727 -3.79113369 1.0000 1 1.0080 62/ 1 63) H18 2.76116584 -0.33191420 -4.28937024 1.0000 1 1.0080 63/ 1 64) H19 1.96326384 -1.96191117 -4.29665015 1.0000 1 1.0080 64/ 1 65) H20 3.44500622 -2.67532063 -6.18030761 1.0000 1 1.0080 65/ 1 66) H21 4.24028155 -1.05091735 -6.17288953 1.0000 1 1.0080 66/ 1 67) H22 2.03644124 0.03044875 -6.67812598 1.0000 1 1.0080 67/ 1 68) H23 1.24110496 -1.59398873 -6.68565873 1.0000 1 1.0080 68/ 1 69) H24 1.31839410 0.39459202 -9.09892940 1.0000 1 1.0080 69/ 1 70) H25 0.52204055 -1.23177927 -9.10654393 1.0000 1 1.0080 70/ 1 71) H26 1.77589238 -0.83177064 -10.34134857 1.0000 1 1.0080 71/ 1 72) H27 2.72072475 -2.30880967 -8.58282942 1.0000 1 1.0080 72/ 1 73) H28 3.51547658 -0.68564510 -8.57524358 1.0000 1 1.0080 73/ 1 74) H29 -5.03106831 2.44644833 0.38791508 1.0000 1 1.0080 74/ 1 75) H30 -2.59346539 0.24797810 -1.21055055 1.0000 1 1.0080 75/ 1 76) H31 -1.79743555 1.87752987 -1.20854720 1.0000 1 1.0080 76/ 1 77) H32 -3.98636672 2.94799060 -1.72720722 1.0000 1 1.0080 77/ 1 78) H33 -4.78286652 1.31731576 -1.72884257 1.0000 1 1.0080 78/ 1 79) H34 -3.28439074 0.59067509 -3.59503784 1.0000 1 1.0080 79/ 1 80) H35 -2.49076676 2.21573429 -3.59362800 1.0000 1 1.0080 80/ 1 81) H36 -4.69032985 3.29047004 -4.12903329 1.0000 1 1.0080 81/ 1 82) H37 -5.48404877 1.66512130 -4.13028167 1.0000 1 1.0080 82/ 1 83) H38 -6.17832016 2.00465546 -6.56234231 1.0000 1 1.0080 83/ 1 84) H39 -4.91196037 2.39481092 -7.78748956 1.0000 1 1.0080 84/ 1 85) H40 -5.38373043 3.63195842 -6.56119570 1.0000 1 1.0080 85/ 1 86) H41 -3.98424589 0.93496992 -6.00596128 1.0000 1 1.0080 86/ 1 87) H42 -3.19124739 2.55893412 -6.00479550 1.0000 1 1.0080 87/ 1 88) H43 -7.18758353 3.49224868 5.97103893 1.0000 1 1.0080 88/ 1 89) H44 -8.60887886 4.19006346 3.88202044 1.0000 1 1.0080 89/ 1 90) H45 -3.75917991 1.81730351 5.32648121 1.0000 1 1.0080 90/ 1 91) H46 -5.20726131 1.51956883 6.31995685 1.0000 1 1.0080 91/ 1 92) H47 -4.41490835 3.14054530 6.32227327 1.0000 1 1.0080 92/ 1 93) H48 6.47320982 -3.18029206 0.90352194 1.0000 1 1.0080 93/ 1 94) H49 8.95593310 -4.38153415 -2.48770699 1.0000 1 1.0080 94/ 1 95) H50 8.68360958 -4.26415976 1.44605982 1.0000 1 1.0080 95/ 1 96) H51 9.95851912 -3.87562428 0.22852316 1.0000 1 1.0080 96/ 1 97) H52 9.16297178 -5.50130062 0.22195280 1.0000 1 1.0080 97/ 1 ------------------------------------------------------------------------------- Geometry (Angstrom) file(s) saved: strucfin.plt, Structure saved in restart file unit 2 FINAL OCCUPATION Level occupations (symm. group C1 ) Representation : A Basis functions : 1120 Alpha occupation: 147 Beta occupation: 147 ORBITAL ENERGIES (ALL VIRTUALS INCLUDED) Spin alpha Spin beta Occup. Energy(eV) Sym (pos.) Occup. Energy(eV) Sym (pos.) 1 1.0000 -2399.56866 1A ( 1) 1.0000 -2399.56597 1A ( 1) 2 1.0000 -2398.83235 2A ( 2) 1.0000 -2398.83230 2A ( 2) 3 1.0000 -2398.66184 3A ( 3) 1.0000 -2398.66189 3A ( 3) 4 1.0000 -2398.38487 4A ( 4) 1.0000 -2398.38482 4A ( 4) 5 1.0000 -2398.37247 5A ( 5) 1.0000 -2398.37248 5A ( 5) 6 0.5000 -291.03103 6A ( 6) 1.0000 -301.06688 6A ( 6) 7 1.0000 -211.92003 7A ( 7) 1.0000 -211.91775 7A ( 7) 8 1.0000 -211.22940 8A ( 8) 1.0000 -211.22934 8A ( 8) 9 1.0000 -211.05897 9A ( 9) 1.0000 -211.05901 9A ( 9) 10 1.0000 -210.75349 10A ( 10) 1.0000 -210.75345 10A ( 10) 11 1.0000 -210.75243 11A ( 11) 1.0000 -210.75244 11A ( 11) 12 1.0000 -158.20237 12A ( 12) 1.0000 -158.20341 12A ( 12) 13 1.0000 -157.88529 13A ( 13) 1.0000 -157.88274 13A ( 13) 14 1.0000 -157.75167 14A ( 14) 1.0000 -157.74452 14A ( 14) 15 1.0000 -157.52637 15A ( 15) 1.0000 -157.52723 15A ( 15) 16 1.0000 -157.33068 16A ( 16) 1.0000 -157.33027 16A ( 16) 17 1.0000 -157.17000 17A ( 17) 1.0000 -157.16944 17A ( 17) 18 1.0000 -157.04665 18A ( 18) 1.0000 -157.04599 18A ( 18) 19 1.0000 -156.99405 19A ( 19) 1.0000 -156.99415 19A ( 19) 20 1.0000 -156.96187 20A ( 20) 1.0000 -156.96158 20A ( 20) 21 1.0000 -156.95073 21A ( 21) 1.0000 -156.95080 21A ( 21) 22 1.0000 -156.90605 22A ( 22) 1.0000 -156.90625 22A ( 22) 23 1.0000 -156.68261 23A ( 23) 1.0000 -156.68285 23A ( 23) 24 1.0000 -156.67018 24A ( 24) 1.0000 -156.67024 24A ( 24) 25 1.0000 -156.66511 25A ( 25) 1.0000 -156.66506 25A ( 25) 26 1.0000 -156.66311 26A ( 26) 1.0000 -156.66297 26A ( 26) 27 1.0000 -25.25203 27A ( 27) 1.0000 -25.34378 27A ( 27) 28 1.0000 -24.27715 28A ( 28) 1.0000 -24.27709 28A ( 28) 29 1.0000 -24.10542 29A ( 29) 1.0000 -24.10970 29A ( 29) 30 1.0000 -23.60641 30A ( 30) 1.0000 -23.60706 30A ( 30) 31 1.0000 -23.52968 31A ( 31) 1.0000 -23.53057 31A ( 31) 32 1.0000 -21.86131 32A ( 32) 1.0000 -21.92481 32A ( 32) 33 1.0000 -21.41582 33A ( 33) 1.0000 -21.42350 33A ( 33) 34 1.0000 -21.31526 34A ( 34) 1.0000 -21.31631 34A ( 34) 35 1.0000 -21.11781 35A ( 35) 1.0000 -21.12120 35A ( 35) 36 1.0000 -20.74746 36A ( 36) 1.0000 -20.74972 36A ( 36) 37 1.0000 -20.65000 37A ( 37) 1.0000 -20.65289 37A ( 37) 38 1.0000 -20.50829 38A ( 38) 1.0000 -20.51255 38A ( 38) 39 1.0000 -20.33392 39A ( 39) 1.0000 -20.33402 39A ( 39) 40 1.0000 -20.20946 40A ( 40) 1.0000 -20.21010 40A ( 40) 41 1.0000 -20.15102 41A ( 41) 1.0000 -20.15712 41A ( 41) 42 1.0000 -19.86874 42A ( 42) 1.0000 -19.87388 42A ( 42) 43 1.0000 -19.79216 43A ( 43) 1.0000 -19.80191 43A ( 43) 44 1.0000 -19.48686 44A ( 44) 1.0000 -19.48683 44A ( 44) 45 1.0000 -19.39722 45A ( 45) 1.0000 -19.39851 45A ( 45) 46 1.0000 -19.09311 46A ( 46) 1.0000 -19.09882 46A ( 46) 47 1.0000 -18.85039 47A ( 47) 1.0000 -18.85628 47A ( 47) 48 1.0000 -18.46945 48A ( 48) 1.0000 -18.47833 48A ( 48) 49 1.0000 -18.27750 49A ( 49) 1.0000 -18.27886 49A ( 49) 50 1.0000 -18.12364 50A ( 50) 1.0000 -18.12645 50A ( 50) 51 1.0000 -17.75009 51A ( 51) 1.0000 -17.75301 51A ( 51) 52 1.0000 -17.60911 52A ( 52) 1.0000 -17.61303 52A ( 52) 53 1.0000 -17.13214 53A ( 53) 1.0000 -17.15287 53A ( 53) 54 1.0000 -16.99710 54A ( 54) 1.0000 -17.00946 54A ( 54) 55 1.0000 -16.74257 55A ( 55) 1.0000 -16.74362 55A ( 55) 56 1.0000 -16.57523 56A ( 56) 1.0000 -16.58367 56A ( 56) 57 1.0000 -16.09291 57A ( 57) 1.0000 -16.09631 57A ( 57) 58 1.0000 -15.75473 58A ( 58) 1.0000 -15.76118 58A ( 58) 59 1.0000 -15.52636 59A ( 59) 1.0000 -15.52762 59A ( 59) 60 1.0000 -15.48121 60A ( 60) 1.0000 -15.50020 60A ( 60) 61 1.0000 -15.14567 61A ( 61) 1.0000 -15.15501 61A ( 61) 62 1.0000 -15.07923 62A ( 62) 1.0000 -15.08490 62A ( 62) 63 1.0000 -14.99699 63A ( 63) 1.0000 -15.00707 63A ( 63) 64 1.0000 -14.88416 64A ( 64) 1.0000 -14.88740 64A ( 64) 65 1.0000 -14.83753 65A ( 65) 1.0000 -14.83792 65A ( 65) 66 1.0000 -14.76966 66A ( 66) 1.0000 -14.77046 66A ( 66) 67 1.0000 -14.73631 67A ( 67) 1.0000 -14.73916 67A ( 67) 68 1.0000 -14.43965 68A ( 68) 1.0000 -14.46117 68A ( 68) 69 1.0000 -14.38471 69A ( 69) 1.0000 -14.39689 69A ( 69) 70 1.0000 -14.13849 70A ( 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(1058) 0.0000 88.45601 1058A (1058) 1059 0.0000 88.70307 1059A (1059) 0.0000 88.70290 1059A (1059) 1060 0.0000 88.96328 1060A (1060) 0.0000 88.96303 1060A (1060) 1061 0.0000 88.99439 1061A (1061) 0.0000 88.99396 1061A (1061) 1062 0.0000 89.93424 1062A (1062) 0.0000 89.93437 1062A (1062) 1063 0.0000 90.30712 1063A (1063) 0.0000 90.30704 1063A (1063) 1064 0.0000 90.40371 1064A (1064) 0.0000 90.40353 1064A (1064) 1065 0.0000 90.62013 1065A (1065) 0.0000 90.62007 1065A (1065) 1066 0.0000 90.87828 1066A (1066) 0.0000 90.87803 1066A (1066) 1067 0.0000 91.03055 1067A (1067) 0.0000 91.02985 1067A (1067) 1068 0.0000 91.10836 1068A (1068) 0.0000 91.10821 1068A (1068) 1069 0.0000 91.77208 1069A (1069) 0.0000 91.77206 1069A (1069) 1070 0.0000 91.85788 1070A (1070) 0.0000 91.85762 1070A (1070) 1071 0.0000 92.04563 1071A (1071) 0.0000 92.04555 1071A (1071) 1072 0.0000 92.99089 1072A (1072) 0.0000 92.99058 1072A (1072) 1073 0.0000 92.99925 1073A (1073) 0.0000 92.99918 1073A (1073) 1074 0.0000 93.18653 1074A (1074) 0.0000 93.18490 1074A (1074) 1075 0.0000 93.37929 1075A (1075) 0.0000 93.37839 1075A (1075) 1076 0.0000 93.45959 1076A (1076) 0.0000 93.45952 1076A (1076) 1077 0.0000 93.52930 1077A (1077) 0.0000 93.52928 1077A (1077) 1078 0.0000 93.79204 1078A (1078) 0.0000 93.79186 1078A (1078) 1079 0.0000 93.88737 1079A (1079) 0.0000 93.88665 1079A (1079) 1080 0.0000 93.99880 1080A (1080) 0.0000 93.99873 1080A (1080) 1081 0.0000 94.25840 1081A (1081) 0.0000 94.25504 1081A (1081) 1082 0.0000 94.39937 1082A (1082) 0.0000 94.39500 1082A (1082) 1083 0.0000 94.47751 1083A (1083) 0.0000 94.47398 1083A (1083) 1084 0.0000 94.50639 1084A (1084) 0.0000 94.50629 1084A (1084) 1085 0.0000 94.73308 1085A (1085) 0.0000 94.73157 1085A (1085) 1086 0.0000 95.17966 1086A (1086) 0.0000 95.16896 1086A (1086) 1087 0.0000 95.18295 1087A (1087) 0.0000 95.18360 1087A (1087) 1088 0.0000 95.20912 1088A (1088) 0.0000 95.20872 1088A (1088) 1089 0.0000 95.27357 1089A (1089) 0.0000 95.27073 1089A (1089) 1090 0.0000 95.31344 1090A (1090) 0.0000 95.31355 1090A (1090) 1091 0.0000 95.40976 1091A (1091) 0.0000 95.40558 1091A (1091) 1092 0.0000 95.50496 1092A (1092) 0.0000 95.49354 1092A (1092) 1093 0.0000 95.52516 1093A (1093) 0.0000 95.50503 1093A (1093) 1094 0.0000 95.65422 1094A (1094) 0.0000 95.52482 1094A (1094) 1095 0.0000 95.97987 1095A (1095) 0.0000 95.97851 1095A (1095) 1096 0.0000 96.10396 1096A (1096) 0.0000 96.10382 1096A (1096) 1097 0.0000 96.22700 1097A (1097) 0.0000 96.22694 1097A (1097) 1098 0.0000 96.23488 1098A (1098) 0.0000 96.23488 1098A (1098) 1099 0.0000 96.32511 1099A (1099) 0.0000 96.32507 1099A (1099) 1100 0.0000 96.44596 1100A (1100) 0.0000 96.44596 1100A (1100) 1101 0.0000 96.51025 1101A (1101) 0.0000 96.51034 1101A (1101) 1102 0.0000 96.86702 1102A (1102) 0.0000 96.69029 1102A (1102) 1103 0.0000 97.33642 1103A (1103) 0.0000 97.33644 1103A (1103) 1104 0.0000 103.41402 1104A (1104) 0.0000 103.24151 1104A (1104) 1105 0.0000 109.07159 1105A (1105) 0.0000 108.92572 1105A (1105) 1106 0.0000 111.63021 1106A (1106) 0.0000 111.48429 1106A (1106) 1107 0.0000 178.98375 1107A (1107) 0.0000 176.81598 1107A (1107) 1108 0.0000 187.46097 1108A (1108) 0.0000 185.36268 1108A (1108) 1109 0.0000 189.33735 1109A (1109) 0.0000 187.24907 1109A (1109) 1110 0.0000 190.52493 1110A (1110) 0.0000 188.42497 1110A (1110) 1111 0.0000 676.85648 1111A (1111) 0.0000 670.04750 1111A (1111) 1112 0.0000 684.68130 1112A (1112) 0.0000 677.91722 1112A (1112) 1113 0.0000 686.48913 1113A (1113) 0.0000 679.73134 1113A (1113) 1114 0.0000 769.16090 1114A (1114) 0.0000 762.62272 1114A (1114) 1115 0.0000 912.15317 1115A (1115) 0.0000 912.15485 1115A (1115) 1116 0.0000 912.36996 1116A (1116) 0.0000 912.37030 1116A (1116) 1117 0.0000 912.53742 1117A (1117) 0.0000 912.53753 1117A (1117) 1118 0.0000 912.72078 1118A (1118) 0.0000 912.72074 1118A (1118) 1119 0.0000 912.73498 1119A (1119) 0.0000 912.73507 1119A (1119) 1120 0.0000 3591.69677 1120A (1120) 0.0000 3578.37877 1120A (1120) IV) AUGMENTATION BASIS SETS Atom C1 : X-FIRST END OF AUGMENTATION BASIS INPUT Orbital bases after augmentation: Contractions NCNTRT= 1356 FIXED NCONTS= 1900 NNNS=324 NNNP=214 NNND= 65 Primitives NPRIM= 894 FIXED NPRIMS=35000 Symmetry transformation uses alpha symmetry Linear dependency threshold = 0.100000E-05 Lowest eigenvalue of S = 0.840473E-13 Linearly dependent orbitals removed = 52 New basis set size after removal = 1239 Xray absorption (XAS, NEXAFS) calculation Core hole found (by occ.) in alpha space, orbital # 6 Core hole located at center C1 Orbital energy core hole = -10.69511 H ( -291.03103 eV) Rigid spectral shift = 0.00000 eV Ionization potential = 291.03103 eV Core -> unocc. excitations (X-ray absorption), dipole only : E (eV) OSCL oslx osly oslz osc(r2) --------------------------------------------------------------------------------------- # 1 287.0055 0.007305 0.014191 0.028940 0.000089 0.0000 72.7191 # 2 287.9669 0.000221 0.002439 0.005033 0.000011 0.0000 126.2999 # 3 288.4817 0.004180 -0.010701 -0.021838 -0.000099 0.0000 147.8532 # 4 289.1079 0.000177 0.002519 0.004267 -0.000622 0.0000 128.5743 # 5 289.1350 0.000641 -0.003431 0.002227 0.008588 0.0001 104.0033 # 6 289.2008 0.004907 0.002376 -0.001024 -0.026190 0.0034 66.6610 # 7 289.4254 0.000878 -0.000159 -0.000238 0.011121 0.0009 143.5958 # 8 289.4585 0.000226 -0.002422 0.001601 0.004836 0.0001 213.4893 # 9 289.5591 0.003199 -0.009345 -0.019067 -0.000073 0.0000 153.7729 # 10 289.6127 0.000275 0.005214 -0.002549 -0.002265 0.0000 170.5936 # 11 289.6544 0.000114 0.001620 0.003632 0.000489 0.0000 174.6816 # 12 289.6800 0.000291 -0.001000 0.000229 0.006320 0.0003 263.0772 # 13 289.7212 0.000003 -0.000267 0.000397 0.000406 0.0000 248.0940 # 14 289.7590 0.000786 0.007267 -0.002872 -0.007043 0.0001 210.7497 # 15 289.7905 0.000963 0.005088 0.010479 0.000101 0.0000 171.4230 # 16 289.8428 0.000228 0.003564 -0.002786 -0.003417 0.0000 230.0644 # 17 289.9004 0.000182 0.002870 -0.001282 -0.003969 0.0001 260.0048 # 18 289.9788 0.000013 0.001371 -0.000122 -0.000040 0.0000 304.4959 # 19 289.9960 0.000569 -0.003851 -0.008072 -0.000147 0.0000 219.4864 # 20 290.0183 0.000221 -0.004185 0.002070 0.003041 0.0000 261.5573 # 21 290.0513 0.000278 -0.002859 -0.005556 0.000181 0.0000 203.6618 # 22 290.1095 0.000232 -0.002341 0.001146 0.005082 0.0000 326.5725 # 23 290.1575 0.000021 -0.001497 0.000758 0.000380 0.0000 290.7681 # 24 290.1850 0.001482 0.006239 0.013022 0.000103 0.0000 151.2606 # 25 290.2923 0.000024 0.000537 -0.000363 -0.001705 0.0000 273.2712 # 26 290.3246 0.001032 0.008034 -0.003864 -0.008100 0.0000 263.3467 # 27 290.4045 0.000010 -0.000308 0.000904 0.000678 0.0000 205.0531 # 28 290.4061 0.000045 -0.001589 0.000646 0.001847 0.0000 199.2636 # 29 290.4661 0.000045 -0.001009 0.001696 0.001536 0.0000 304.8544 # 30 290.4709 0.000036 -0.001649 -0.001380 0.000656 0.0000 303.7827 # 31 290.5217 0.000099 0.000410 -0.000267 -0.003690 0.0000 391.6164 # 32 290.5514 0.000043 0.001932 -0.001416 -0.000527 0.0000 320.2315 # 33 290.5850 0.000389 -0.003618 -0.006443 0.000135 0.0000 293.0879 # 34 290.6203 0.000174 -0.003084 0.002939 0.002513 0.0000 370.4255 # 35 290.6308 0.000254 0.003188 0.005019 -0.000538 0.0000 219.9054 # 36 290.6459 0.000070 0.002642 -0.001264 0.001140 0.0000 341.9847 # 37 290.6902 0.000096 -0.002125 0.001227 0.002732 0.0000 519.7200 # 38 290.7014 0.000160 0.000809 -0.000260 -0.004668 0.0000 398.7662 # 39 290.7025 0.000057 0.001341 0.002482 0.000224 0.0000 660.9404 # 40 290.7130 0.000097 0.003002 -0.001458 -0.001559 0.0000 589.9522 # 41 290.7585 0.000013 0.000582 0.001199 0.000049 0.0000 640.7320 # 42 290.7867 0.000005 -0.000383 -0.000745 0.000094 0.0000 869.5277 # 43 290.8001 0.000050 -0.001542 0.000767 0.002007 0.0000 909.4446 # 44 290.8258 0.000011 -0.000902 0.000497 -0.000730 0.0000 944.2295 # 45 290.8427 0.000037 0.002053 -0.000874 -0.000453 0.0000 975.9594 # 46 290.8602 0.000012 -0.000538 0.000333 -0.001151 0.0000 1074.8108 # 47 290.8798 0.000024 0.000634 0.001702 0.000208 0.0000 725.2976 # 48 290.8934 0.000279 -0.004634 0.002030 0.003679 0.0000 873.7040 # 49 290.9024 0.000023 -0.000345 -0.001736 -0.000360 0.0000 539.4786 # 50 290.9058 0.000307 0.004869 -0.002150 -0.003835 0.0000 541.2685 # 51 290.9329 0.000066 -0.002715 0.001356 0.000332 0.0000 831.0299 # 52 290.9845 0.000081 -0.000211 -0.003177 -0.001117 0.0000 702.3507 # 53 290.9877 0.000077 -0.002495 -0.000305 0.002126 0.0000 564.0213 # 54 291.0366 0.000066 -0.001240 -0.002780 -0.000019 0.0000 585.6902 # 55 291.0486 0.000208 -0.004296 0.002025 0.002566 0.0002 376.8918 # 56 291.0925 0.000009 0.000989 0.000413 0.000214 0.0000 781.6951 # 57 291.0976 0.000055 0.002213 -0.001588 0.000596 0.0000 562.1766 # 58 291.1185 0.000043 0.001204 0.002113 0.000363 0.0000 514.2747 # 59 291.1495 0.000043 0.001219 -0.000154 -0.002119 0.0000 515.2910 # 60 291.1736 0.000027 -0.000928 -0.001711 -0.000014 0.0000 334.8435 # 61 291.1891 0.000063 -0.001907 0.001089 0.002017 0.0000 690.6937 # 62 291.1997 0.000017 -0.000804 0.000335 0.001287 0.0000 744.7790 # 63 291.2148 0.000051 0.002310 -0.001111 -0.000803 0.0000 665.0582 # 64 291.2745 0.000071 0.001640 -0.000882 0.002558 0.0001 683.2984 # 65 291.2992 0.000059 -0.002416 0.001390 -0.000709 0.0000 773.4624 # 66 291.3077 0.000026 0.001041 0.001604 0.000109 0.0000 406.5788 # 67 291.3161 0.000053 0.001301 -0.000851 0.002239 0.0000 357.7507 # 68 291.3616 0.000019 -0.000670 0.000653 0.001356 0.0000 711.0100 # 69 291.3877 0.000099 -0.001739 -0.003300 -0.000003 0.0000 403.9048 # 70 291.4158 0.000025 0.000682 0.001726 0.000031 0.0000 405.1326 # 71 291.4566 0.000133 0.001898 0.003875 -0.000073 0.0000 586.2355 # 72 291.4874 0.000006 -0.000912 -0.000110 -0.000234 0.0000 542.1873 # 73 291.4911 0.000064 0.002443 -0.001076 0.001366 0.0000 428.8651 # 74 291.5030 0.000104 -0.003233 0.001690 0.001125 0.0000 407.8051 # 75 291.5374 0.000063 0.001366 0.002639 -0.000211 0.0000 594.4331 # 76 291.5740 0.000255 -0.001662 0.000926 0.005663 0.0000 415.5091 # 77 291.6008 0.000033 0.000609 -0.000220 -0.002037 0.0000 406.9256 # 78 291.6735 0.000591 0.005627 -0.002646 -0.006634 0.0000 352.0856 # 79 291.6962 0.000007 0.000376 0.000939 -0.000163 0.0000 428.1809 # 80 291.6997 0.000016 -0.000330 0.000511 0.001390 0.0000 434.8379 # 81 291.7271 0.000015 -0.000462 0.000447 0.001276 0.0000 453.8529 # 82 291.7413 0.000061 -0.001373 -0.002566 -0.000056 0.0000 398.4755 # 83 291.7433 0.000026 0.001167 -0.001498 -0.000149 0.0000 589.0723 # 84 291.7874 0.000020 0.000466 0.001585 0.000066 0.0000 318.2993 # 85 291.8172 0.000219 -0.005016 0.002301 0.000485 0.0000 406.9121 # 86 291.8902 0.000021 0.001516 -0.000785 0.000037 0.0001 487.6588 # 87 291.9140 0.000008 0.000736 0.000665 -0.000304 0.0000 286.9222 # 88 291.9217 0.000049 0.002269 -0.001268 -0.000199 0.0000 434.9414 # 89 291.9759 0.000036 -0.000130 -0.000008 0.002231 0.0000 408.2793 # 90 291.9921 0.000081 0.000225 0.000088 0.003352 0.0000 394.1276 # 91 292.0232 0.000047 0.001183 0.002266 -0.000060 0.0000 328.6620 # 92 292.0530 0.000386 -0.005520 0.002631 0.004068 0.0000 395.2833 # 93 292.0996 0.000261 0.002707 -0.001355 0.005228 0.0001 282.7750 # 94 292.1480 0.000140 0.002374 -0.001231 0.003524 0.0000 346.9665 # 95 292.1898 0.000527 -0.003222 0.001839 0.007739 0.0000 306.9738 # 96 292.2069 0.000048 -0.001425 -0.000398 0.002131 0.0000 393.8057 # 97 292.2527 0.000021 0.000566 0.001602 -0.000073 0.0000 462.5586 # 98 292.2777 0.000067 0.002143 -0.000973 0.001937 0.0000 320.2782 # 99 292.2966 0.000000 -0.000045 -0.000182 0.000049 0.0000 401.7015 # 100 292.3919 0.000103 0.001869 0.003309 -0.000083 0.0000 445.5629 # 101 292.3982 0.000088 0.002849 -0.001558 0.001308 0.0001 405.7405 # 102 292.4284 0.000022 0.000621 0.001648 -0.000148 0.0000 372.1094 # 103 292.4422 0.000002 -0.000511 -0.000141 -0.000029 0.0000 317.8154 # 104 292.4917 0.000069 0.001610 -0.000854 -0.002509 0.0001 318.3553 # 105 292.5058 0.000087 -0.003183 0.001438 0.000042 0.0001 290.0646 # 106 292.5516 0.000078 -0.001577 -0.002905 0.000034 0.0000 254.9849 # 107 292.6180 0.000501 0.004794 -0.002317 -0.006448 0.0000 413.7552 # 108 292.7121 0.000047 0.001301 -0.000502 -0.002155 0.0000 339.2761 # 109 292.7288 0.000099 0.003163 -0.001462 -0.001281 0.0000 320.2350 # 110 292.7754 0.000169 -0.002028 -0.004409 0.000019 0.0000 291.3349 # 111 292.8057 0.000067 0.001529 -0.000711 0.002552 0.0000 345.6196 # 112 292.9007 0.000080 -0.002896 0.001384 -0.000947 0.0000 218.7372 # 113 292.9926 0.000020 0.000313 -0.000210 -0.001623 0.0000 267.3059 # 114 292.9988 0.001129 -0.003540 0.001658 0.011918 0.0001 285.9470 # 115 293.0236 0.000182 0.003006 -0.001486 -0.003750 0.0001 305.0995 # 116 293.0736 0.000219 -0.001775 0.000824 -0.005160 0.0000 255.7690 # 117 293.1206 0.000219 0.004888 -0.002274 -0.001198 0.0000 307.4769 # 118 293.1617 0.000040 -0.000859 -0.002192 -0.000048 0.0000 252.3768 # 119 293.1807 0.002622 0.015063 -0.007330 -0.009189 0.0012 261.0328 # 120 293.2087 0.000028 0.000823 -0.000512 0.001734 0.0000 299.2191 # 121 293.3176 0.000094 0.003389 -0.001014 -0.000704 0.0000 324.6602 # 122 293.3220 0.000371 -0.006320 0.003347 0.000696 0.0000 272.2435 # 123 293.3533 0.000658 -0.007193 0.003524 0.005231 0.0001 204.5281 # 124 293.4321 0.000063 0.000442 -0.000332 0.002920 0.0001 276.3001 # 125 293.5050 0.000083 0.003093 0.000372 -0.001361 0.0000 282.8297 # 126 293.5177 0.000211 0.001597 0.005136 0.000612 0.0000 334.1732 # 127 293.5803 0.000087 -0.000624 -0.000359 0.003403 0.0000 222.9236 # 128 293.6147 0.000021 -0.000739 -0.001520 0.000136 0.0000 286.4614 # 129 293.6364 0.000103 0.000406 0.000033 0.003767 0.0000 235.5007 # 130 293.6977 0.000209 0.002693 -0.001262 -0.004489 0.0002 267.1930 # 131 293.7031 0.000160 0.001698 0.004401 0.000119 0.0000 243.9425 # 132 293.7529 0.001138 -0.011231 0.005411 0.001627 0.0006 181.2416 # 133 293.7873 0.000057 -0.001312 -0.002494 -0.000006 0.0000 360.4474 # 134 293.8166 0.000008 0.000261 -0.000367 -0.000978 0.0003 278.4130 # 135 293.8963 0.000254 0.000321 -0.000214 0.005925 0.0001 227.2688 # 136 293.9376 0.000017 0.000342 0.001510 -0.000142 0.0000 193.7987 # 137 293.9581 0.000241 -0.003477 0.001584 -0.004349 0.0001 249.9239 # 138 294.0108 0.000130 0.003562 -0.001805 -0.001443 0.0001 205.7492 # 139 294.0964 0.000069 -0.001879 0.000969 -0.002265 0.0000 242.2601 # 140 294.1167 0.000099 0.001858 0.003170 0.000471 0.0000 181.9150 # 141 294.1276 0.000393 0.001896 -0.001508 0.006974 0.0001 276.2003 # 142 294.1387 0.000156 -0.001355 0.000842 0.004373 0.0000 280.3233 # 143 294.1955 0.000526 -0.007744 0.003605 0.000035 0.0002 271.8269 # 144 294.2060 0.000064 -0.000559 -0.002925 -0.000059 0.0000 327.0907 # 145 294.2481 0.000121 0.002754 -0.000179 0.003028 0.0007 263.8008 # 146 294.2602 0.000283 -0.002850 -0.005443 0.001238 0.0000 247.7270 # 147 294.2808 0.000871 0.004507 -0.002737 -0.009645 0.0003 276.2050 # 148 294.3383 0.000167 0.004370 -0.002009 -0.000007 0.0000 273.5568 # 149 294.3863 0.000576 0.007360 -0.003636 -0.003534 0.0000 252.9934 # 150 294.4714 0.000002 -0.000123 0.000322 -0.000413 0.0000 249.9175 # 151 294.4999 0.000250 -0.000106 -0.000342 -0.005876 0.0001 273.4261 # 152 294.5080 0.000092 -0.001583 -0.003175 0.000465 0.0000 235.8300 # 153 294.5507 0.000166 0.004287 -0.002131 0.000161 0.0001 220.5719 # 154 294.5601 0.000081 0.002754 -0.001420 0.001252 0.0000 261.2390 # 155 294.6594 0.000001 0.000157 0.000183 -0.000234 0.0000 213.9799 # 156 294.7045 0.000442 -0.005844 0.003194 -0.004102 0.0004 233.4748 # 157 294.7461 0.000153 -0.002367 -0.003940 -0.000122 0.0000 210.7020 # 158 294.7784 0.000533 0.003449 -0.001712 -0.007677 0.0000 283.7228 # 159 294.8242 0.000274 -0.002817 -0.005473 -0.000232 0.0000 235.4819 # 160 294.8316 0.000007 0.000166 0.000899 -0.000383 0.0000 196.4613 # 161 294.8630 0.000011 0.000811 0.000882 -0.000147 0.0000 253.3836 # 162 294.9047 0.000237 -0.005065 0.002419 0.001121 0.0002 262.5806 # 163 294.9798 0.000117 -0.000091 0.000006 0.004025 0.0000 232.2030 # 164 294.9841 0.000005 -0.000626 0.000188 -0.000480 0.0000 249.7900 # 165 295.0139 0.000010 -0.000668 -0.000951 0.000306 0.0000 292.8432 # 166 295.0560 0.000294 0.005816 -0.002622 -0.000185 0.0000 284.4895 # 167 295.0790 0.000070 0.001011 -0.000402 0.002921 0.0000 260.7467 # 168 295.0829 0.000012 -0.000318 0.001225 -0.000223 0.0000 216.7628 # 169 295.1223 0.000010 0.001102 0.000291 -0.000382 0.0000 207.4840 # 170 295.1406 0.000290 -0.003821 0.002019 0.004628 0.0000 233.3724 # 171 295.1895 0.000012 -0.000391 0.000430 -0.001146 0.0001 291.7291 # 172 295.2016 0.000253 -0.002281 -0.001195 -0.005329 0.0002 247.1663 # 173 295.2136 0.000351 0.001065 -0.002583 0.006381 0.0004 251.7794 # 174 295.3003 0.000017 0.000066 -0.000030 -0.001525 0.0001 265.9520 # 175 295.3220 0.000697 -0.004339 -0.008804 -0.000137 0.0000 178.9437 # 176 295.3658 0.000213 0.001079 -0.000533 -0.005297 0.0004 237.5136 # 177 295.3918 0.000361 0.002983 0.006398 -0.000118 0.0000 320.6610 # 178 295.4174 0.000017 0.001457 -0.000316 -0.000276 0.0000 269.1628 # 179 295.4289 0.000119 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216.9142 # 223 296.9096 0.000653 -0.008130 0.003674 0.003198 0.0002 181.1183 # 224 297.0028 0.000046 -0.001819 0.000957 0.001430 0.0000 231.3059 # 225 297.0169 0.000031 -0.000048 0.001222 -0.001657 0.0000 412.2976 # 226 297.0285 0.001060 -0.004224 0.002000 -0.011128 0.0001 243.1108 # 227 297.0860 0.000221 -0.004752 0.002270 -0.001616 0.0000 196.9929 # 228 297.1611 0.000145 0.003880 -0.001852 -0.001214 0.0000 213.2173 # 229 297.2243 0.000035 0.001685 -0.000700 -0.001236 0.0000 244.2542 # 230 297.2804 0.000087 0.001833 0.002917 0.000283 0.0000 212.7303 # 231 297.2910 0.000489 0.007251 -0.003681 0.000988 0.0001 176.9772 # 232 297.3294 0.000228 0.001762 -0.000586 -0.005280 0.0000 265.5801 # 233 297.3418 0.000023 0.000151 -0.000491 -0.001708 0.0000 207.1764 # 234 297.4031 0.000073 0.002875 -0.001323 0.000037 0.0001 219.5035 # 235 297.4514 0.000016 -0.000683 -0.001314 0.000140 0.0000 300.1563 # 236 297.5002 0.000043 0.000902 0.002254 0.000239 0.0000 247.6761 # 237 297.5247 0.000291 0.000270 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298.0297 0.000300 -0.004642 0.002468 -0.003664 0.0000 244.6816 # 253 298.0912 0.000627 -0.003981 -0.008368 0.000000 0.0000 192.0652 # 254 298.1340 0.000062 -0.001273 -0.002599 -0.000268 0.0000 199.1840 # 255 298.1554 0.000273 0.005663 -0.002248 0.000486 0.0000 229.3600 # 256 298.2214 0.000004 0.000756 -0.000126 -0.000067 0.0001 201.4509 # 257 298.2600 0.000480 -0.000936 0.000296 -0.008045 0.0000 239.7959 # 258 298.3171 0.000341 0.004673 0.000371 -0.004961 0.0000 209.0201 # 259 298.3216 0.000381 0.001747 0.006787 0.001739 0.0000 228.3966 # 260 298.3487 0.000287 0.001867 -0.000925 -0.005909 0.0000 250.9711 # 261 298.4090 0.000057 0.000404 -0.000292 0.002744 0.0000 220.3028 # 262 298.4409 0.000272 -0.002590 -0.005520 -0.000171 0.0000 210.1866 # 263 298.4662 0.000033 0.001093 -0.000587 0.001729 0.0000 191.1986 # 264 298.4955 0.000145 0.003058 -0.001333 -0.002949 0.0000 259.6390 # 265 298.5362 0.000009 -0.000761 -0.000779 0.000185 0.0000 167.3159 # 266 298.5553 0.000191 -0.004439 0.002519 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0.000418 -0.003224 0.001168 0.006722 0.0001 186.0191 # 282 299.4063 0.000437 -0.003843 0.001100 0.006599 0.0000 186.4588 # 283 299.4124 0.000372 -0.002308 -0.006667 -0.000981 0.0000 135.6403 # 284 299.4645 0.000232 0.004196 -0.001370 -0.003483 0.0000 199.8860 # 285 299.5576 0.001023 0.009522 -0.004496 0.005335 0.0000 189.6355 # 286 299.6498 0.000081 0.001959 -0.001855 0.001946 0.0000 230.3913 # 287 299.6599 0.001936 0.011036 -0.005220 0.010708 0.0003 174.3016 # 288 299.7762 0.001901 -0.013438 0.006894 -0.005545 0.0000 178.0997 # 289 299.7985 0.000075 -0.002103 -0.002392 0.000235 0.0000 177.5272 # 290 299.8165 0.000061 -0.002033 0.001348 0.001521 0.0000 215.7392 # 291 299.8784 0.000571 -0.005244 0.002536 -0.006621 0.0000 166.3612 # 292 300.0024 0.000028 0.001012 0.001671 0.000007 0.0000 229.5618 # 293 300.0371 0.000595 -0.000761 0.000358 0.008959 0.0000 172.4193 # 294 300.1296 0.000542 0.004387 -0.002090 -0.007075 0.0001 183.2818 # 295 300.1751 0.000079 -0.003262 0.000269 -0.000027 0.0000 218.6539 # 296 300.1839 0.000274 -0.002032 -0.005751 -0.000068 0.0000 153.1754 # 297 300.2385 0.000065 -0.001533 0.001215 0.002230 0.0000 157.9942 # 298 300.4380 0.002559 -0.007866 -0.016889 -0.000727 0.0000 145.5466 # 299 300.4477 0.000679 0.006505 -0.001014 -0.006997 0.0000 158.9198 # 300 300.4722 0.000107 0.000961 0.003641 0.000593 0.0000 138.9035 # 301 300.5422 0.000071 0.002817 -0.001305 0.000136 0.0000 165.4746 # 302 300.7004 0.000085 -0.001810 0.001036 -0.002692 0.0000 250.1301 # 303 300.7434 0.000386 0.002736 -0.001354 -0.006567 0.0000 176.7932 # 304 300.7891 0.000245 0.005130 -0.002506 0.000776 0.0000 186.9121 # 305 300.8910 0.000160 0.003294 -0.000285 0.003284 0.0001 155.2136 # 306 300.9035 0.000096 0.000800 0.003351 -0.001050 0.0000 107.4694 # 307 300.9500 0.000026 -0.001709 0.000599 0.000508 0.0000 176.1164 # 308 301.0289 0.000449 -0.006782 0.003365 0.001897 0.0001 185.4628 # 309 301.0559 0.000177 0.001918 0.004501 0.000229 0.0000 161.2710 # 310 301.0937 0.000138 0.000093 0.000424 -0.004304 0.0000 207.5837 # 311 301.1469 0.000032 -0.000854 0.000294 0.001881 0.0000 194.4651 # 312 301.1753 0.000110 0.003502 -0.001625 -0.000043 0.0002 250.0402 # 313 301.2906 0.000005 -0.000684 -0.000460 0.000082 0.0000 202.9500 # 314 301.3313 0.000516 -0.007418 0.003847 0.000285 0.0002 138.8159 # 315 301.4479 0.000001 0.000036 0.000331 -0.000109 0.0000 198.1255 # 316 301.5267 0.000154 -0.001672 0.000872 -0.004153 0.0000 310.6028 # 317 301.5750 0.000221 0.000290 -0.000071 0.005463 0.0000 202.9774 # 318 301.6469 0.000120 -0.001569 0.000941 -0.003598 0.0000 252.3005 # 319 301.7248 0.001024 0.002048 -0.001382 -0.011510 0.0000 207.3800 # 320 301.7460 0.000164 -0.002260 -0.004099 0.000512 0.0000 222.6273 # 321 301.8898 0.000156 -0.003670 0.001731 0.002140 0.0001 180.6650 # 322 302.0965 0.002291 -0.012498 0.006106 -0.010772 0.0001 149.3464 # 323 302.1585 0.001336 -0.006421 0.002999 0.011410 0.0001 222.1786 # 324 302.2142 0.000304 -0.004079 0.002210 -0.004423 0.0003 163.8105 # 325 302.2490 0.000050 0.002224 0.000435 -0.001257 0.0000 152.9166 # 326 302.2524 0.000023 0.000150 -0.001548 -0.000863 0.0000 134.5433 # 327 302.2723 0.000034 0.001063 0.001758 0.000570 0.0000 151.4239 # 328 302.5036 0.000369 -0.005825 0.002734 0.002900 0.0000 157.8637 # 329 302.5407 0.000381 0.006560 -0.002857 0.000410 0.0000 172.4795 # 330 302.5829 0.000158 0.004453 0.001177 -0.000201 0.0000 124.9374 # 331 302.6021 0.000510 0.006689 -0.004840 0.000810 0.0000 144.9360 # 332 302.6649 0.000602 -0.007582 0.004237 0.002389 0.0001 146.8773 # 333 303.0052 0.000750 0.005827 -0.002918 -0.007648 0.0002 175.9021 # 334 303.1058 0.000295 0.004310 0.004586 0.000398 0.0000 69.2327 # 335 303.1120 0.000691 -0.007885 0.004819 -0.002758 0.0001 149.0413 # 336 303.3499 0.001597 0.011913 -0.005884 0.006190 0.0000 160.0650 # 337 303.3698 0.000341 0.001036 -0.000448 -0.006681 0.0000 235.5627 # 338 303.4652 0.002376 0.007720 -0.003868 0.015651 0.0000 157.4596 # 339 303.4897 0.001177 -0.008621 0.004167 0.008163 0.0002 173.4808 # 340 303.5815 0.000403 -0.002870 0.001321 -0.006649 0.0000 199.0072 # 341 303.6701 0.000107 -0.001502 -0.003471 -0.000185 0.0000 101.3181 # 342 303.7174 0.000475 -0.005048 0.002249 -0.005770 0.0000 167.7679 # 343 303.7241 0.000196 -0.003492 0.002418 -0.002889 0.0000 142.1909 # 344 303.8734 0.000265 0.002080 -0.001333 0.005431 0.0002 132.8788 # 345 304.1093 0.001436 0.003569 -0.001946 0.013272 0.0001 175.7113 # 346 304.1931 0.001029 -0.005819 -0.010199 -0.000413 0.0000 113.1636 # 347 304.2430 0.001875 -0.011796 0.006158 -0.008628 0.0003 163.1102 # 348 304.3075 0.001404 -0.010488 0.005277 0.007109 0.0000 220.0447 # 349 304.4733 0.000541 0.005276 -0.002778 0.006083 0.0005 164.8779 # 350 304.6035 0.000453 -0.004192 0.002083 -0.006226 0.0003 138.7120 # 351 304.7035 0.000146 0.001165 -0.003701 0.002116 0.0001 124.5739 # 352 304.7225 0.000193 0.003799 0.003258 0.000930 0.0000 100.1293 # 353 304.8258 0.000433 -0.006463 0.003747 -0.001475 0.0000 145.6186 # 354 304.9961 0.000395 0.002855 -0.001194 -0.006582 0.0000 193.6874 # 355 305.1394 0.000988 0.004989 -0.003553 0.009726 0.0000 182.9695 # 356 305.1698 0.002091 0.007453 0.014956 0.000645 0.0000 65.2361 # 357 305.2265 0.000770 -0.008169 0.003131 -0.005143 0.0001 147.3392 # 358 305.3608 0.000940 0.009712 -0.004819 0.002845 0.0001 155.2221 # 359 305.4650 0.000247 0.005070 -0.002553 0.000907 0.0000 174.7762 # 360 305.5332 0.001809 -0.012339 0.006029 0.007286 0.0000 119.5253 # 361 305.6638 0.000767 0.000038 -0.000051 0.010120 0.0000 135.4478 # 362 306.0343 0.000325 -0.000277 0.000206 -0.006580 0.0000 126.6757 # 363 306.2626 0.000343 -0.005873 0.003204 0.000975 0.0002 130.5711 # 364 306.3918 0.000832 -0.001653 0.000597 -0.010383 0.0001 152.6235 # 365 306.5264 0.000071 -0.001147 -0.002703 0.000908 0.0000 85.1907 # 366 306.5886 0.000045 0.002365 -0.000261 0.000624 0.0009 127.6143 # 367 306.6759 0.000192 -0.003345 0.001583 -0.003445 0.0000 116.6156 # 368 306.7758 0.000479 0.004161 -0.001499 0.006642 0.0000 99.2587 # 369 307.0285 0.004614 0.010725 0.022324 -0.000002 0.0000 107.9517 # 370 307.0887 0.001119 0.005366 0.010952 -0.000047 0.0000 229.7986 # 371 307.1424 0.000000 -0.000070 0.000076 -0.000062 0.0000 198.0615 # 372 307.1459 0.000060 0.001511 -0.001079 -0.002125 0.0000 129.4414 # 373 307.2335 0.000463 -0.001633 0.001245 0.007570 0.0000 170.7616 # 374 307.3521 0.000827 0.004695 0.009367 -0.000297 0.0000 179.3218 # 375 307.4313 0.000017 0.000630 -0.000512 -0.001281 0.0000 116.1441 # 376 307.6269 0.000258 -0.005062 0.002178 -0.001972 0.0000 102.7855 # 377 307.9527 0.000126 -0.002305 0.001059 0.003207 0.0000 102.1688 # 378 307.9928 0.000045 0.001071 0.002188 0.000098 0.0000 263.2898 # 379 308.0403 0.000089 0.001336 -0.000571 -0.003117 0.0000 139.4428 # 380 308.1425 0.000039 0.001024 0.002030 0.000018 0.0000 225.1024 # 381 308.3399 0.000247 0.004177 -0.002305 0.003146 0.0000 136.7424 # 382 308.4016 0.000043 -0.001068 -0.002141 -0.000137 0.0000 128.9893 # 383 308.5116 0.000437 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247.2695 # 587 326.0666 0.000159 -0.003434 0.001706 -0.002284 0.0000 227.6112 # 588 326.0765 0.000000 0.000044 0.000159 0.000017 0.0000 238.9537 # 589 326.1447 0.000025 -0.001526 0.000795 0.000351 0.0001 234.4159 # 590 326.1465 0.000011 -0.001034 0.000409 0.000298 0.0000 260.7100 # 591 326.1809 0.000003 -0.000269 -0.000517 -0.000042 0.0000 316.2399 # 592 326.3214 0.000280 -0.004521 0.002241 0.003098 0.0001 167.8877 # 593 326.3377 0.000008 -0.000611 -0.000778 -0.000036 0.0000 235.0424 # 594 326.3885 0.000103 0.000062 -0.000070 0.003590 0.0001 264.4405 # 595 326.5230 0.000363 0.004329 -0.001115 0.005035 0.0000 140.8984 # 596 326.5283 0.000378 0.003605 -0.002782 0.005152 0.0000 140.0162 # 597 326.6276 0.000020 -0.000567 0.000244 0.001467 0.0003 172.0298 # 598 326.7675 0.000632 -0.003385 0.001671 -0.008045 0.0000 213.3782 # 599 326.7993 0.000134 0.002049 -0.000988 0.003402 0.0000 173.3946 # 600 326.8641 0.000012 -0.000560 -0.001112 -0.000005 0.0000 49.0786 # 601 327.1011 0.000111 -0.003265 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616 329.1818 0.000381 0.003495 -0.001749 0.005654 0.0000 184.2535 # 617 329.3651 0.000249 0.004596 -0.002274 -0.002146 0.0000 194.3813 # 618 329.5516 0.000318 -0.005610 0.002806 0.000047 0.0000 122.2314 # 619 329.6488 0.000840 0.005045 -0.002419 -0.008524 0.0001 147.2223 # 620 329.6949 0.000032 -0.000787 -0.001817 0.000019 0.0000 29.5563 # 621 329.8184 0.000169 0.001593 -0.000711 -0.004229 0.0000 262.1236 # 622 329.8724 0.000174 -0.004147 0.002092 -0.000032 0.0001 155.4429 # 623 330.0463 0.001219 0.008095 -0.003827 -0.008404 0.0000 130.1655 # 624 330.1862 0.000001 -0.000075 0.000274 -0.000073 0.0000 143.4830 # 625 330.2168 0.000265 -0.002512 0.001285 -0.004978 0.0000 166.5021 # 626 330.5455 0.000152 -0.001326 -0.003258 -0.002522 0.0000 87.2431 # 627 330.5589 0.002170 -0.001737 0.000116 0.016277 0.0000 122.5207 # 628 330.7959 0.000221 -0.001417 0.000775 -0.004967 0.0000 206.3222 # 629 330.9735 0.000000 0.000013 -0.000073 -0.000069 0.0000 103.8409 # 630 331.0026 0.000061 0.000659 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0.0000 292.7204 # 835 352.1819 0.000004 -0.000571 0.000270 -0.000176 0.0000 332.3267 # 836 352.2155 0.000005 -0.000157 0.000077 -0.000775 0.0000 169.2150 # 837 352.2653 0.000009 -0.000224 -0.001011 0.000055 0.0000 45.7672 # 838 352.2990 0.000006 0.000643 -0.000269 0.000492 0.0000 282.8631 # 839 352.3450 0.000001 0.000119 -0.000060 -0.000251 0.0000 195.6959 # 840 352.4407 0.000006 -0.000686 0.000348 -0.000211 0.0000 199.3484 # 841 352.4835 0.000064 -0.002126 0.001025 -0.001362 0.0000 215.3023 # 842 352.5170 0.000009 -0.000821 0.000404 -0.000384 0.0000 316.0611 # 843 352.5352 0.000299 -0.004978 0.002489 -0.001920 0.0000 140.2355 # 844 352.5956 0.000002 0.000436 -0.000268 -0.000033 0.0000 233.8245 # 845 352.6412 0.000025 -0.001501 0.000765 -0.000089 0.0000 233.6839 # 846 352.6921 0.000002 0.000382 -0.000191 0.000007 0.0000 286.1538 # 847 352.7402 0.000018 -0.001128 0.000538 -0.000694 0.0000 385.7452 # 848 352.8550 0.000338 0.005058 -0.002486 0.002714 0.0000 189.3328 # 849 352.9849 0.000035 0.001180 -0.000540 -0.001538 0.0001 189.7891 # 850 353.2682 0.000001 0.000227 0.000258 0.000010 0.0000 189.8234 # 851 353.2798 0.000004 0.000613 -0.000298 0.000166 0.0000 82.5978 # 852 353.4258 0.000379 -0.005939 0.002920 -0.000004 0.0000 140.1844 # 853 353.6109 0.000001 0.000262 0.000048 0.000032 0.0000 228.4763 # 854 353.8010 0.000001 -0.000245 0.000063 -0.000183 0.0000 180.8799 # 855 353.8176 0.000005 -0.000115 -0.000769 0.000042 0.0000 155.5971 # 856 353.9172 0.000539 0.007038 -0.003428 0.000955 0.0000 72.6344 # 857 354.1703 0.000001 -0.000057 -0.000238 -0.000040 0.0000 194.7040 # 858 354.2400 0.000098 0.001676 -0.000820 -0.002785 0.0000 154.9139 # 859 354.3313 0.000005 -0.000188 -0.000744 -0.000144 0.0000 84.1113 # 860 354.5436 0.000000 0.000217 0.000035 0.000002 0.0000 422.6856 # 861 354.5672 0.001557 -0.012025 0.005877 -0.000240 0.0000 128.9568 # 862 354.8508 0.000663 -0.007379 0.003576 0.003014 0.0000 211.3310 # 863 355.2089 0.000010 -0.000492 -0.000954 -0.000074 0.0000 87.4572 # 864 355.2621 0.000190 0.004086 -0.002020 0.001021 0.0001 156.0025 # 865 355.4386 0.000001 0.000183 0.000344 0.000019 0.0000 140.7854 # 866 355.4892 0.000113 -0.003102 0.001533 -0.001002 0.0000 165.6360 # 867 355.6022 0.001388 -0.010621 0.005200 -0.004418 0.0000 175.9730 # 868 355.7092 0.000419 -0.006167 0.003023 0.000971 0.0000 239.9857 # 869 355.7534 0.000552 0.002055 -0.000996 -0.007624 0.0000 207.4480 # 870 355.8159 0.000002 -0.000329 -0.000070 0.000399 0.0000 129.5914 # 871 355.8899 0.000658 -0.005872 0.002864 0.005723 0.0000 180.2665 # 872 356.0279 0.000376 -0.005909 0.002860 -0.000204 0.0000 140.9526 # 873 356.0770 0.000002 -0.000036 -0.000488 0.000007 0.0000 135.5167 # 874 356.3772 0.000115 0.003263 -0.001583 -0.000109 0.0000 140.3863 # 875 356.4209 0.000387 0.002238 -0.001094 -0.006169 0.0000 299.2155 # 876 356.5437 0.000183 -0.002356 0.001161 0.003748 0.0000 196.3453 # 877 356.7662 0.000225 -0.003497 0.001729 0.003244 0.0000 238.5092 # 878 357.0011 0.000362 -0.000003 -0.000017 0.006433 0.0001 119.1480 # 879 357.0740 0.000001 0.000183 0.000191 -0.000054 0.0000 309.2832 # 880 357.1041 0.000233 0.002527 -0.001215 -0.004334 0.0000 168.9239 # 881 357.1845 0.000041 0.001639 -0.000796 0.001176 0.0000 266.1481 # 882 357.2282 0.000077 0.002287 -0.001124 0.001535 0.0000 243.8442 # 883 357.2520 0.000002 -0.000228 0.000124 0.000424 0.0000 243.2657 # 884 357.4593 0.000392 -0.004617 0.002189 0.004315 0.0000 163.3291 # 885 357.4678 0.000008 -0.000022 -0.000909 -0.000230 0.0000 204.3421 # 886 357.5215 0.000390 0.005980 -0.002937 0.000388 0.0000 163.8697 # 887 357.6431 0.000000 0.000016 -0.000107 0.000012 0.0000 219.0514 # 888 357.6590 0.000026 0.001500 -0.000770 -0.000379 0.0000 197.1583 # 889 357.6756 0.001463 -0.011346 0.005544 0.002730 0.0000 142.2761 # 890 357.8840 0.000221 0.003309 -0.001640 -0.003402 0.0003 114.9721 # 891 357.9559 0.000041 0.001613 -0.000799 0.001203 0.0000 271.6903 # 892 358.2218 0.000983 0.008167 -0.004178 0.005282 0.0001 126.3554 # 893 358.2282 0.000029 -0.001665 -0.000391 -0.000592 0.0000 121.6253 # 894 358.5328 0.000013 -0.000711 -0.001007 -0.000038 0.0000 192.6175 # 895 358.5517 0.000138 -0.003361 0.001718 -0.001208 0.0000 331.5376 # 896 358.7618 0.000006 -0.000294 -0.000756 0.000001 0.0000 112.5762 # 897 358.8863 0.001354 0.010658 -0.005188 0.003681 0.0001 108.3466 # 898 359.1713 0.000465 0.002396 -0.001200 0.006760 0.0000 232.0389 # 899 359.3317 0.000395 0.004684 -0.002298 0.004201 0.0001 186.0246 # 900 359.4024 0.000397 0.003647 -0.001812 0.005337 0.0001 149.8694 # 901 359.4986 0.000311 -0.001322 0.000620 0.005758 0.0000 193.7662 # 902 359.7579 0.000943 -0.001457 0.000677 0.010216 0.0001 142.1346 # 903 359.7935 0.000000 -0.000101 0.000014 -0.000055 0.0000 353.0812 # 904 359.8190 0.001097 -0.005052 0.002439 0.009641 0.0000 148.6717 # 905 359.9517 0.000871 -0.008855 0.004309 -0.001318 0.0000 145.3262 # 906 360.1282 0.000000 0.000105 0.000098 -0.000004 0.0000 220.6627 # 907 360.2483 0.000056 -0.002254 0.001091 0.000314 0.0000 173.6890 # 908 360.3606 0.000154 -0.002549 0.001252 0.003060 0.0000 214.8498 # 909 360.4404 0.000282 0.005073 -0.002463 0.000296 0.0000 163.9825 # 910 360.6597 0.000004 -0.000318 -0.000540 0.000085 0.0000 191.3515 # 911 360.7521 0.000018 -0.000846 -0.000954 -0.000602 0.0000 192.8674 # 912 360.7575 0.000150 -0.001961 0.001176 -0.003422 0.0000 251.9105 # 913 360.8771 0.000002 -0.000431 0.000201 -0.000015 0.0000 255.3728 # 914 360.8923 0.000156 -0.003724 0.001834 -0.000652 0.0000 321.3453 # 915 361.0202 0.000414 0.006145 -0.002994 -0.000228 0.0000 141.5452 # 916 361.0976 0.000611 -0.003955 0.001902 0.007061 0.0000 194.7585 # 917 361.3792 0.000440 0.003229 -0.001583 0.006061 0.0000 261.0991 # 918 361.4633 0.000787 -0.003288 0.001622 -0.008683 0.0001 184.1985 # 919 361.5057 0.000078 -0.002358 0.001154 -0.001378 0.0000 352.6510 # 920 361.7000 0.000816 -0.007228 0.003522 -0.005235 0.0000 178.9513 # 921 361.7558 0.000094 -0.002895 0.001410 0.000516 0.0000 269.7263 # 922 362.0039 0.000467 -0.003642 0.001733 -0.006036 0.0000 159.1997 # 923 362.2360 0.001444 -0.004445 0.002127 0.011765 0.0000 118.9642 # 924 362.3964 0.000294 0.001323 -0.000592 -0.005574 0.0000 206.2955 # 925 362.5930 0.000312 -0.001311 0.000637 0.005744 0.0000 152.3889 # 926 362.7702 0.000159 -0.001509 0.000769 -0.003877 0.0000 241.8245 # 927 362.8537 0.000073 0.002491 -0.001202 -0.000762 0.0000 185.1545 # 928 363.0637 0.002855 -0.001595 0.000751 0.017827 0.0000 202.0452 # 929 363.1226 0.000557 -0.004970 0.002453 0.005650 0.0000 148.2159 # 930 363.2430 0.003853 -0.004799 0.002302 0.020115 0.0000 138.9597 # 931 363.4171 0.000013 -0.000802 0.000457 -0.000813 0.0000 140.2345 # 932 363.4472 0.000014 0.000624 0.001072 -0.000058 0.0000 169.7888 # 933 363.6268 0.000009 -0.000727 0.000383 -0.000567 0.0000 266.1545 # 934 363.6332 0.000099 -0.002528 0.000909 -0.001980 0.0000 195.7129 # 935 363.6381 0.000898 -0.007088 0.003510 -0.006188 0.0000 171.1795 # 936 363.8545 0.000023 -0.000928 0.000477 -0.001200 0.0000 327.2125 # 937 363.9092 0.001007 -0.003371 0.001637 0.009945 0.0000 201.7823 # 938 364.0221 0.002054 0.007428 -0.003615 0.012729 0.0000 158.7694 # 939 364.0720 0.000188 -0.001826 0.000922 -0.004115 0.0000 163.4556 # 940 364.2264 0.000124 0.002969 -0.001439 0.001729 0.0000 288.2031 # 941 364.3392 0.000350 0.005095 -0.002418 -0.002732 0.0000 151.8523 # 942 364.4231 0.000289 0.002661 -0.001377 -0.004834 0.0000 134.5817 # 943 364.7596 0.001543 0.011678 -0.005722 -0.001870 0.0000 121.1162 # 944 365.1774 0.000401 -0.002754 0.001438 0.005927 0.0000 148.9231 # 945 365.1964 0.000133 0.001200 -0.000693 0.003602 0.0000 198.1330 # 946 365.2253 0.000693 0.003915 0.007884 0.000039 0.0000 129.8356 # 947 365.3648 0.000579 0.006966 -0.003563 -0.001871 0.0000 204.9346 # 948 365.3688 0.000024 -0.000060 0.001642 0.000185 0.0000 401.6827 # 949 365.3776 0.000029 0.001758 0.000010 -0.000410 0.0000 165.6639 # 950 365.4174 0.000026 0.000943 0.001415 -0.000041 0.0000 277.5943 # 951 365.5485 0.000340 0.005515 -0.002592 0.000913 0.0000 179.1968 # 952 365.7181 0.001037 0.005726 -0.002190 -0.008838 0.0000 193.6609 # 953 365.7225 0.000062 0.000784 -0.001505 -0.002011 0.0000 137.3341 # 954 365.8549 0.000084 0.002766 0.000633 -0.001128 0.0000 185.0158 # 955 365.8743 0.003025 0.007733 0.016663 0.000213 0.0000 124.9515 # 956 365.9187 0.000056 0.000390 0.001254 -0.002116 0.0000 194.5422 # 957 365.9473 0.000152 0.001346 0.000211 0.003890 0.0000 238.7358 # 958 366.0142 0.000218 0.001707 -0.000419 0.004601 0.0000 248.5519 # 959 366.0622 0.000532 0.003214 0.006999 -0.000244 0.0000 117.9216 # 960 366.0995 0.000062 0.001098 0.002388 0.000105 0.0000 240.4053 # 961 366.2887 0.000319 0.002292 -0.000124 -0.005500 0.0000 137.2551 # 962 366.3851 0.001143 0.002390 0.000215 -0.011029 0.0000 214.1599 # 963 366.5137 0.024498 0.022976 0.046907 0.000224 0.0000 76.3909 # 964 366.5732 0.002876 0.007893 0.016061 0.000036 0.0000 260.5989 # 965 366.6318 0.000747 0.003743 0.008306 0.000318 0.0000 291.2024 # 966 366.6519 0.000143 0.002975 -0.001619 -0.002097 0.0000 248.3185 # 967 366.6795 0.000075 0.001500 0.002465 -0.000221 0.0000 413.3352 # 968 366.7698 0.000111 -0.002501 0.001391 -0.002053 0.0000 206.7104 # 969 366.7832 0.000727 -0.003353 0.001871 0.008136 0.0000 225.9009 # 970 366.9624 0.000054 -0.002182 0.001104 -0.000036 0.0000 274.0576 # 971 366.9711 0.000916 0.004811 -0.002692 -0.008453 0.0000 188.0621 # 972 367.2054 0.000285 0.004703 -0.002517 -0.001781 0.0000 160.2560 # 973 367.3081 0.000158 0.003763 -0.001837 -0.000079 0.0000 237.5562 # 974 367.5134 0.001897 0.010473 -0.005151 -0.008627 0.0000 168.0000 # 975 367.5796 0.000430 0.004303 -0.002164 -0.004951 0.0000 152.1735 # 976 367.8022 0.000362 0.004076 -0.001953 0.004444 0.0000 146.9746 # 977 367.9770 0.000417 -0.004303 0.001994 0.004870 0.0000 139.0101 # 978 368.4515 0.003793 0.001674 -0.000770 0.020416 0.0000 143.5773 # 979 368.6576 0.002051 0.003194 -0.001454 0.014656 0.0000 175.7006 # 980 368.7791 0.000209 0.001839 -0.000830 0.004370 0.0000 111.4316 # 981 369.1155 0.000383 0.001980 -0.001005 0.006118 0.0000 242.8558 # 982 369.7139 0.000970 0.007685 -0.003776 -0.005811 0.0001 125.4276 # 983 370.0166 0.000478 0.006081 -0.002933 0.002664 0.0000 118.9956 # 984 370.1376 0.000091 0.002138 -0.001003 -0.002111 0.0000 130.2498 # 985 370.7349 0.000075 0.002472 -0.001267 -0.000739 0.0001 87.8867 # 986 370.9470 0.000587 -0.005628 0.002771 -0.005026 0.0001 107.9680 # 987 371.8737 0.000976 0.007575 -0.003716 0.005991 0.0003 116.3636 # 988 372.4847 0.000018 0.001000 -0.000524 0.000840 0.0000 217.1105 # 989 372.9110 0.000100 -0.002961 0.001449 0.000306 0.0001 100.1090 # 990 374.2699 0.006274 0.022879 -0.011234 0.005877 0.0001 73.4129 # 991 375.3774 0.001697 0.011578 -0.005664 0.004288 0.0000 143.6097 # 992 375.6088 0.000375 0.005717 -0.002811 0.000424 0.0000 199.2300 # 993 376.1672 0.000050 -0.001329 0.000657 -0.001808 0.0000 240.4940 # 994 376.2744 0.000002 -0.000259 0.000128 0.000301 0.0000 252.8501 # 995 376.3286 0.000011 0.000938 -0.000456 0.000347 0.0000 343.4180 # 996 376.5788 0.000244 0.003968 -0.001945 0.002633 0.0000 180.6577 # 997 377.1636 0.000040 -0.000627 0.000310 -0.001964 0.0000 164.6100 # 998 377.4262 0.000064 -0.001330 0.000663 -0.002168 0.0001 189.1667 # 999 377.5523 0.000006 -0.000367 0.000177 -0.000682 0.0000 337.5637 #1000 377.7301 0.000005 -0.000327 0.000165 -0.000623 0.0000 151.3746 #1001 377.8729 0.000033 0.001384 -0.000677 -0.001074 0.0000 259.4727 #1002 377.9347 0.000003 0.000473 -0.000229 0.000315 0.0001 144.7810 #1003 378.7075 0.000584 0.006158 -0.003026 0.003986 0.0002 75.7332 #1004 378.9388 0.000014 0.000638 -0.000318 0.001022 0.0000 189.8049 #1005 379.5753 0.000116 -0.003019 0.001486 -0.001072 0.0000 193.5253 #1006 379.5777 0.000121 0.002595 -0.001269 0.002167 0.0000 169.7613 #1007 379.6639 0.000218 0.004034 -0.001974 0.001812 0.0000 215.3674 #1008 380.0801 0.000008 0.000468 -0.000228 -0.000791 0.0000 282.4494 #1009 380.2178 0.000076 -0.002470 0.001206 0.000804 0.0001 164.4659 #1010 380.3291 0.000022 0.000813 -0.000404 0.001236 0.0001 173.0023 #1011 381.0051 0.000004 -0.000463 0.000231 0.000329 0.0000 371.8410 #1012 381.4155 0.000001 0.000127 0.000251 0.000016 0.0000 170.4972 #1013 381.5064 0.000000 0.000067 0.000133 0.000006 0.0000 201.2908 #1014 381.6697 0.000000 -0.000052 -0.000105 -0.000000 0.0000 262.0060 #1015 382.1120 0.000002 -0.000213 0.000092 0.000421 0.0000 278.4819 #1016 382.2096 0.000078 -0.002458 0.001198 -0.000942 0.0000 204.5159 #1017 382.3274 0.000155 -0.003459 0.001693 -0.001302 0.0000 200.3835 #1018 382.9120 0.000003 0.000218 0.000473 0.000022 0.0000 181.3820 #1019 383.0347 0.000000 0.000101 0.000206 0.000013 0.0000 255.1142 #1020 383.1331 0.000000 0.000024 0.000030 0.000006 0.0000 232.3291 #1021 384.0402 0.000000 0.000014 0.000018 0.000006 0.0000 461.4015 #1022 384.0977 0.000000 -0.000008 -0.000061 0.000006 0.0000 151.7763 #1023 384.1261 0.000235 -0.004483 0.002141 0.000499 0.0001 105.0244 #1024 384.5317 0.000032 -0.001289 0.000644 -0.001132 0.0000 294.0369 #1025 384.5782 0.000006 -0.000677 0.000358 -0.000301 0.0000 419.2242 #1026 384.7568 0.000084 -0.002590 0.001485 0.000175 0.0002 189.8786 #1027 384.8551 0.000077 0.001378 0.000315 0.002474 0.0003 124.8129 #1028 384.8943 0.000064 -0.000478 0.000765 -0.002440 0.0003 131.4889 #1029 385.0200 0.000004 0.000248 0.000516 -0.000338 0.0000 261.5558 #1030 385.1065 0.000004 -0.000461 -0.000084 0.000420 0.0000 191.1100 #1031 385.1317 0.000049 -0.001816 0.000781 0.001156 0.0002 215.2473 #1032 385.2811 0.000045 -0.000644 -0.002074 0.000068 0.0000 65.7498 #1033 385.5100 0.000064 -0.002201 0.001024 -0.000946 0.0000 266.0677 #1034 385.5957 0.000035 -0.001706 0.000812 -0.000364 0.0000 335.7551 #1035 385.9393 0.000129 -0.001251 0.000540 0.003431 0.0000 186.1095 #1036 386.0790 0.000005 -0.000615 0.000297 0.000143 0.0000 124.9495 #1037 386.3204 0.000002 -0.000258 -0.000296 0.000111 0.0000 85.5556 #1038 386.4254 0.000035 0.001646 -0.000815 0.000601 0.0000 138.2404 #1039 386.4565 0.000001 0.000124 0.000129 0.000215 0.0000 222.5246 #1040 386.4770 0.000001 0.000032 0.000101 0.000243 0.0000 217.7497 #1041 386.5059 0.000034 0.000529 -0.000196 -0.001795 0.0000 112.5475 #1042 386.5551 0.000001 -0.000253 0.000120 0.000222 0.0000 264.6459 #1043 386.7425 0.000000 0.000090 0.000061 0.000153 0.0000 111.7918 #1044 387.0769 0.000373 0.000659 -0.000370 0.006224 0.0000 72.5883 #1045 387.1487 0.000000 -0.000040 -0.000113 0.000127 0.0000 132.4039 #1046 387.2812 0.000000 0.000036 0.000076 -0.000008 0.0000 280.6871 #1047 387.3191 0.000000 0.000003 0.000012 -0.000003 0.0000 200.9019 #1048 387.3896 0.000000 -0.000055 -0.000078 -0.000074 0.0000 131.9227 #1049 387.4371 0.000000 -0.000033 -0.000057 -0.000017 0.0000 208.1203 #1050 387.4962 0.000000 0.000020 0.000037 0.000002 0.0000 279.1752 #1051 387.5631 0.000004 0.000455 -0.000228 0.000444 0.0000 316.3217 #1052 388.1472 0.000022 -0.000633 0.000386 -0.001320 0.0011 42.8103 #1053 388.3917 0.000007 0.000768 -0.000384 -0.000131 0.0000 224.2408 #1054 391.5847 0.000101 0.000828 -0.000363 -0.003109 0.0000 27.3928 #1055 395.0558 0.000145 0.002625 -0.001351 -0.002496 0.0115 20.9571 #1056 398.5292 0.000962 0.006120 -0.002893 -0.007256 0.0010 24.8070 #1057 412.8797 0.040301 0.030512 -0.014743 -0.053253 0.0000 22.0344 #1058 415.0219 0.040789 -0.047586 0.023368 -0.034657 0.0000 20.5409 #1059 416.6660 0.042178 -0.028220 -0.057753 -0.000187 0.0000 23.2536 #1060 433.4741 0.000243 0.000370 -0.000178 0.004767 0.0001 20.8140 #1061 436.2896 0.000013 0.000443 0.000986 0.000008 0.0000 21.9448 #1062 437.2944 0.000047 -0.001657 0.000730 0.001033 0.0001 21.6338 #1063 437.3544 0.000134 0.002750 -0.001377 -0.001748 0.0001 21.1296 #1064 452.4260 0.000425 -0.004495 0.002197 0.003647 0.0001 18.7428 #1065 486.7801 0.000275 -0.004063 0.002017 0.001583 0.0163 13.0364 #1066 499.6695 0.045745 -0.024858 0.011853 0.054575 0.0001 14.9516 #1067 501.5772 0.045433 0.048838 -0.023675 0.027415 0.0000 13.6827 #1068 502.2278 0.044447 0.026142 0.054120 0.000153 0.0000 15.9808 #1069 523.1630 0.000048 0.000654 -0.000324 0.001787 0.0000 14.6327 #1070 525.9653 0.000001 -0.000167 -0.000258 0.000021 0.0000 15.2404 #1071 526.7455 0.000000 -0.000089 0.000008 0.000031 0.0000 15.2218 #1072 526.9063 0.000049 0.001569 -0.000777 -0.000860 0.0001 14.5074 #1073 546.1432 0.000087 -0.001908 0.000920 0.001427 0.0000 13.4335 #1074 648.9776 0.000010 -0.000037 0.000689 0.000408 0.0000 10.8512 #1075 649.2270 0.000232 -0.000669 0.000238 0.003752 0.0000 10.1646 #1076 649.5593 0.000001 -0.000022 0.000092 -0.000201 0.0000 10.8577 #1077 651.1800 0.000206 -0.002977 0.001465 0.001390 0.0000 10.3683 #1078 658.1075 0.046931 0.013196 -0.004006 -0.052159 0.0000 9.3915 #1079 658.1600 0.046744 -0.023277 -0.048502 -0.002172 0.0000 9.8742 #1080 660.0899 0.046893 -0.046712 0.023022 -0.013700 0.0000 8.5179 #1081 674.2695 0.000105 0.001334 -0.000638 -0.002043 0.0000 9.5253 #1082 693.8721 0.000043 -0.001412 0.000703 0.000201 0.0107 6.9698 #1083 1168.0416 0.045331 0.017505 0.035745 0.000080 0.0000 4.0629 #1084 1169.8857 0.044777 -0.007574 0.003622 0.038624 0.0000 3.9363 #1085 1172.4707 0.044830 0.034639 -0.016982 0.008509 0.0000 3.5225 #1086 1203.6090 0.000000 0.000083 -0.000040 -0.000026 0.0000 102.6777 #1087 1203.6471 0.000002 -0.000209 0.000103 -0.000032 0.0000 29.6010 #1088 1203.7738 0.000000 0.000012 -0.000006 0.000002 0.0000 239.1091 #1089 1203.7784 0.000000 -0.000020 0.000010 -0.000013 0.0000 231.0749 #1090 1205.2256 0.000420 -0.001843 0.000892 0.003167 0.0000 10.4389 #1091 1287.1808 0.000001 0.000175 -0.000094 -0.000017 0.0039 2.8515 #1092 4145.9768 0.000000 0.000006 -0.000006 0.000005 0.0003 0.8402 --------------------------------------------------------------------------------------- SUM 0.898340 0.0944