Dear all,
I'm running some preliminary hybrid QM/MM simulations on pure water (see
attached files) using a fully patched and tested AMBER 9, but I seem to
be getting a lot of SCF calculations not converging. The quantum region
doesn't seem to have any close contacts (see quantum_region.pdb). I
turned the verbosity up to level 3 and the output is slightly confusing...
It seems one set of SCF iterations converges successfully, and it is
then reported that the forces are returned (which get dumped to
forcedump.dat) but then several more SCF iteration cycles are run, one
of which fails to converge.
So my questions are:
Why the extra SCF cycles?
Are the converged quantum forces really dumped to 'forcedump.dat' after
the first set of iterations, or only after the last set (despite the
output from 'NSTEP = 0' being printed after the first set)
Any thoughts would be greatly appreciated.
Steve Winfield.
LOTF generated input file for sander
&cntrl
imin = 0,
nstlim = 1,
ntb = 1,
ntp = 0,
irest = 0,
ntx = 1,
ntpr = 0,
ntwr = 0,
ntwx = 0,
ntwe = 0,
ntt = 0,
ntc= 2,
ntf = 2,
ifqnt = 1,
dt = 0.00050000,
cut = 6.50000000
/
&qmmm
iqmatoms(1) = 1,
iqmatoms(2) = 3,
iqmatoms(3) = 2,
iqmatoms(4) = 802,
iqmatoms(5) = 212,
iqmatoms(6) = 213,
iqmatoms(7) = 1213,
iqmatoms(8) = 1215,
iqmatoms(9) = 1214,
iqmatoms(10) = 803,
iqmatoms(11) = 826,
iqmatoms(12) = 827,
iqmatoms(13) = 74,
iqmatoms(14) = 211,
iqmatoms(15) = 590,
iqmatoms(16) = 828,
iqmatoms(17) = 73,
iqmatoms(18) = 75,
iqmatoms(19) = 412,
iqmatoms(20) = 413,
iqmatoms(21) = 414,
iqmatoms(22) = 589,
iqmatoms(23) = 591,
iqmatoms(24) = 142,
iqmatoms(25) = 143,
iqmatoms(26) = 804,
iqmatoms(27) = 933,
iqmatoms(28) = 931,
iqmatoms(29) = 630,
iqmatoms(30) = 1046,
iqmatoms(31) = 144,
iqmatoms(32) = 90,
iqmatoms(33) = 462,
iqmatoms(34) = 837,
iqmatoms(35) = 1180,
iqmatoms(36) = 628,
iqmatoms(37) = 442,
iqmatoms(38) = 705,
iqmatoms(39) = 1045,
iqmatoms(40) = 1047,
iqmatoms(41) = 587,
iqmatoms(42) = 624,
iqmatoms(43) = 865,
iqmatoms(44) = 622,
iqmatoms(45) = 866,
iqmatoms(46) = 598,
iqmatoms(47) = 932,
iqmatoms(48) = 88,
iqmatoms(49) = 460,
iqmatoms(50) = 835,
iqmatoms(51) = 1181,
iqmatoms(52) = 1182,
iqmatoms(53) = 629,
iqmatoms(54) = 443,
iqmatoms(55) = 444,
iqmatoms(56) = 703,
iqmatoms(57) = 586,
iqmatoms(58) = 867,
iqmatoms(59) = 623,
iqmatoms(60) = 599,
iqmatoms(61) = 600,
iqmatoms(62) = 89,
iqmatoms(63) = 461,
iqmatoms(64) = 836,
iqmatoms(65) = 704,
iqmatoms(66) = 588,
qmcharge = 0,
qmtheory = 1,
qmshake = 0,
qmcut = 3.50000000,
idc = 0,
scfconv = 0.00000100,
pseudo_diag = 0,
verbosity = 3,
itrmax = 1000
/
&debugf
do_debugf = 1,
dumpfrc = 1
/
-------------------------------------------------------
Amber 9 SANDER 2006
-------------------------------------------------------
| Run on 02/22/2007 at 14:37:45
[-O]verwriting output
File Assignments:
| MDIN: lotf_sander.in
| MDOUT: lotf_sander.out
|INPCRD: lotf_sander.rst
| PARM: watbox24.prmtop
|RESTRT: restrt
| REFC: refc
| MDVEL: mdvel
| MDEN: mden
| MDCRD: mdcrd
|MDINFO: mdinfo
|INPDIP: inpdip
|RSTDIP: rstdip
Here is the input file:
LOTF generated input file for sander
&cntrl
imin = 0,
nstlim = 1,
ntb = 1,
ntp = 0,
irest = 0,
ntx = 1,
ntpr = 0,
ntwr = 0,
ntwx = 0,
ntwe = 0,
ntt = 0,
ntc= 2,
ntf = 2,
ifqnt = 1,
dt = 0.00050000,
cut = 6.50000000
/
&qmmm
iqmatoms(1) = 1,
iqmatoms(2) = 3,
iqmatoms(3) = 2,
iqmatoms(4) = 802,
iqmatoms(5) = 212,
iqmatoms(6) = 213,
iqmatoms(7) = 1213,
iqmatoms(8) = 1215,
iqmatoms(9) = 1214,
iqmatoms(10) = 803,
iqmatoms(11) = 826,
iqmatoms(12) = 827,
iqmatoms(13) = 74,
iqmatoms(14) = 211,
iqmatoms(15) = 590,
iqmatoms(16) = 828,
iqmatoms(17) = 73,
iqmatoms(18) = 75,
iqmatoms(19) = 412,
iqmatoms(20) = 413,
iqmatoms(21) = 414,
iqmatoms(22) = 589,
iqmatoms(23) = 591,
iqmatoms(24) = 142,
iqmatoms(25) = 143,
iqmatoms(26) = 804,
iqmatoms(27) = 933,
iqmatoms(28) = 931,
iqmatoms(29) = 630,
iqmatoms(30) = 1046,
iqmatoms(31) = 144,
iqmatoms(32) = 90,
iqmatoms(33) = 462,
iqmatoms(34) = 837,
iqmatoms(35) = 1180,
iqmatoms(36) = 628,
iqmatoms(37) = 442,
iqmatoms(38) = 705,
iqmatoms(39) = 1045,
iqmatoms(40) = 1047,
iqmatoms(41) = 587,
iqmatoms(42) = 624,
iqmatoms(43) = 865,
iqmatoms(44) = 622,
iqmatoms(45) = 866,
iqmatoms(46) = 598,
iqmatoms(47) = 932,
iqmatoms(48) = 88,
iqmatoms(49) = 460,
iqmatoms(50) = 835,
iqmatoms(51) = 1181,
iqmatoms(52) = 1182,
iqmatoms(53) = 629,
iqmatoms(54) = 443,
iqmatoms(55) = 444,
iqmatoms(56) = 703,
iqmatoms(57) = 586,
iqmatoms(58) = 867,
iqmatoms(59) = 623,
iqmatoms(60) = 599,
iqmatoms(61) = 600,
iqmatoms(62) = 89,
iqmatoms(63) = 461,
iqmatoms(64) = 836,
iqmatoms(65) = 704,
iqmatoms(66) = 588,
qmcharge = 0,
qmtheory = 1,
qmshake = 0,
qmcut = 3.50000000,
idc = 0,
scfconv = 0.00000100,
pseudo_diag = 0,
verbosity = 3,
itrmax = 1000
/
&debugf
do_debugf = 1,
dumpfrc = 1
/
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags:
getting new box info from bottom of inpcrd
| INFO: Old style inpcrd file read
| peek_ewald_inpcrd: Box info found
|Largest sphere to fit in unit cell has radius = 12.069
| New format PARM file being parsed.
| Version = 1.000 Date = 01/17/07 Time = 17:17:44
NATOM = 1377 NTYPES = 2 NBONH = 1377 MBONA = 0
NTHETH = 0 MTHETA = 0 NPHIH = 0 MPHIA = 0
NHPARM = 0 NPARM = 0 NNB = 1836 NRES = 460
NBONA = 0 NTHETA = 0 NPHIA = 0 NUMBND = 2
NUMANG = 0 NPTRA = 0 NATYP = 2 NPHB = 1
IFBOX = 1 NMXRS = 3 IFCAP = 0 NEXTRA = 0
NCOPY = 0
| Memory Use Allocated
| Real 151318
| Hollerith 8724
| Integer 49845
| Max Pairs 281883
| nblistReal 16524
| nblist Int 78140
| Total 2946 kbytes
| Duplicated 0 dihedrals
| Duplicated 0 dihedrals
BOX TYPE: RECTILINEAR
--------------------------------------------------------------------------------
2. CONTROL DATA FOR THE RUN
--------------------------------------------------------------------------------
watbox25
General flags:
imin = 0, nmropt = 0
Nature and format of input:
ntx = 1, irest = 0, ntrx = 1
Nature and format of output:
ntxo = 1, ntpr = 0, ntrx = 1, ntwr = 0
iwrap = 0, ntwx = 0, ntwv = 0, ntwe = 0
ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0
Potential function:
ntf = 2, ntb = 1, igb = 0, nsnb = 25
ipol = 0, gbsa = 0, iesp = 0
dielc = 1.00000, cut = 6.50000, intdiel = 1.00000
scnb = 2.00000, scee = 1.20000
Frozen or restrained atoms:
ibelly = 0, ntr = 0
Molecular dynamics:
nstlim = 1, nscm = 1000, nrespa = 1
t = 0.00000, dt = 0.00050, vlimit = 20.00000
SHAKE:
ntc = 2, jfastw = 0
tol = 0.00001
Ewald parameters:
verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1
vdwmeth = 1, eedmeth = 1, netfrc = 1
Box X = 24.137 Box Y = 24.137 Box Z = 24.137
Alpha = 90.000 Beta = 90.000 Gamma = 90.000
NFFT1 = 24 NFFT2 = 24 NFFT3 = 24
Cutoff= 6.500 Tol =0.100E-04
Ewald Coefficient = 0.43448
Interpolation order = 4
QMMM options:
ifqnt = True nquant = 66
qmgb = 0 qmcharge = 0 adjust_q = 2
spin = 1 qmcut = 3.5000 qmshake = 0
lnk_atomic_no = 1 lnk_dis = 1.0900
qmtheory = PM3 verbosity = 3
tight_p_conv = False (converge density to 0.05xSqrt[SCFCRT])
scfconv = 0.100E-05 itrmax = 1000
printcharges = False peptide_corr = False
qmqmrij_incore = True qmmmrij_incore = True
qmqm_erep_incore = True
pseudo_diag = False
qm_ewald = 1 qm_pme = True
kmaxqx = 5 kmaxqy = 5 kmaxqz = 5 ksqmaxq = 27
--------------------------------------------------------------------------------
3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------
watbox25
begin time read from input coords = 0.000 ps
Number of triangulated 3-point waters found: 437
Sum of charges from parm topology file = 0.00000000
Forcing neutrality...
QMMM: ADJUSTING CHARGES
QMMM: ----------------------------------------------------------------------
QMMM: adjust_q = 2
QMMM: Uniformally adjusting the charge of MM atoms to conserve total charge.
QMMM: qm_charge = 0
QMMM: QM atom RESP charge sum (inc MM link) = 0.000
QMMM: Adjusting each MM atom resp charge by = 0.000
QMMM: Sum of MM + QM region is now = 0.000
QMMM: ----------------------------------------------------------------------
DEBUG FORCE!; calling force routine
---------------------------------------------------
APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
using 5000.0 points per unit in tabled values
TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
| CHECK d/dx switch(x): max rel err = 0.8314E-11 at 2.736960
---------------------------------------------------
| Local SIZE OF NONBOND LIST = 169896
| TOTAL SIZE OF NONBOND LIST = 169896
QMMM: Ewald - kmaxq(x,y,z) = 5 , 5 , 5
QMMM: Ewald - ksqmaxq = 27
QMMM: Ewald - Total number of k vectors = 309
QMMM: No. QMMM Pairs per QM atom: 137
QMMM: Link Atom Information
QMMM: ------------------------------------------------------------------------
QMMM: nlink = 0
QMMM: ------------------------------------------------------------------------
--------------------------------------------------------------------------------
3.1 QM CALCULATION INFO
--------------------------------------------------------------------------------
QMMM: SINGLET STATE CALCULATION
QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 88
| QMMM: Parameter sets in use:
| QMMM: O : J.J.P.STEWART, JCC, 10, 209 (1989)
| QMMM: H : J.J.P.STEWART, JCC, 10, 209 (1989)
| QMMM: Estimated QM Dynamic Memory Usage (per thread)
| QMMM: ---------------------------------------------------
| QMMM: QM Atom Type Info : 1216 bytes
| QMMM: QM RESP Charge Storage : 528 bytes
| QMMM: QM Atom Number List : 264 bytes
| QMMM: Link Atom Pairs : 0 bytes
| QMMM: QM Atomic Number List : 264 bytes
| QMMM: QM-MM Pair List : 5248 bytes
| QMMM: QM Atom Mask : 2754 bytes
| QMMM: QM Coordinate Arrays : 45648 bytes
| QMMM: Scaled MM Charge Array : 11016 bytes
| QMMM: SCF Mulliken Charge Storage : 528 bytes
| QMMM: QM Ewald Arrays : 997272 bytes
| QMMM: QM Force Arrays : 34632 bytes
| QMMM: Density Matrix : 70224 bytes
| QMMM: Density Matrix Copies : 140448 bytes
| QMMM: Fock2 Density Matrix Workspace : 8448 bytes
| QMMM: Fock Matrix : 70224 bytes
| QMMM: Eigen Vector Storage : 139392 bytes
| QMMM: QM-QM Elec Repulsion Integrals : 377520 bytes
| QMMM: QM 2-Elec Repulsion Integrals : 269808 bytes
| QMMM: 1-Electron Matrix : 70224 bytes
| QMMM: _REAL_ parameter storage : 24864 bytes
| QMMM: integer parameter storage : 1848 bytes
| QMMM: QM-QM RIJ Eqns storage : 120120 bytes
| QMMM: QM-MM RIJ Eqns storage : 807752 bytes
| QMMM: _REAL_ Scratch arrays : 33840 bytes
| QMMM: Integer Scratch arrays : 16524 bytes
| QMMM: ---------------------------------------------------
| QMMM: Total Dynamic Memory Usage: 3.100 Mb
QMMM: QM Region Cartesian Coordinates (*=link atom)
QMMM: NO. ATOM X Y Z
QMMM: 1 O 0.1286 0.1602 -0.3453
QMMM: 2 H 0.1819 0.5553 0.5249
QMMM: 3 H -0.6974 0.4838 -0.7050
QMMM: 4 O -1.6718 2.2270 1.4332
QMMM: 5 H -2.4602 1.9660 0.9573
QMMM: 6 H -1.4596 3.0941 1.0879
QMMM: 7 O -0.2058 -5.2311 -0.7440
QMMM: 8 H -1.1198 -5.4333 -0.9441
QMMM: 9 H -0.2186 -4.3155 -0.4652
QMMM: 10 O 0.3274 -0.2916 2.7084
QMMM: 11 H 1.2547 -0.3314 2.9425
QMMM: 12 H -0.0877 0.1512 3.4486
QMMM: 13 O -2.6732 1.0912 -1.7283
QMMM: 14 H -1.9207 0.9407 -2.3003
QMMM: 15 H -3.2855 0.3891 -1.9483
QMMM: 16 O 1.3496 2.7423 2.1544
QMMM: 17 H 0.7107 2.2494 1.6394
QMMM: 18 H 2.1979 2.3922 1.8824
QMMM: 19 O 1.8726 -1.1402 -4.2593
QMMM: 20 H 2.1109 -0.3780 -4.7871
QMMM: 21 H 2.6775 -1.3716 -3.7957
QMMM: 22 O -4.5748 -0.3550 -3.0476
QMMM: 23 H -5.2072 -0.9215 -3.4894
QMMM: 24 H -3.8683 -0.9445 -2.7839
QMMM: 25 O 4.8577 1.6332 -1.1920
QMMM: 26 H 4.0156 1.9101 -0.8308
QMMM: 27 H 5.2072 2.4183 -1.6137
QMMM: 28 O 2.2091 2.2169 -0.8731
QMMM: 29 H 2.0381 1.2768 -0.8159
QMMM: 30 H 1.6648 2.5154 -1.6016
QMMM: 31 O 2.7834 -0.6739 3.8900
QMMM: 32 H 3.0319 -0.4507 4.7871
QMMM: 33 H 3.3962 -1.3641 3.6364
QMMM: 34 O 4.1301 -0.9126 -0.4899
QMMM: 35 H 4.6443 -0.1064 -0.4474
QMMM: 36 H 3.7339 -0.9901 0.3780
QMMM: 37 O -4.0023 2.8667 -0.1914
QMMM: 38 H -4.2289 3.6021 -0.7605
QMMM: 39 H -3.5220 2.2637 -0.7589
QMMM: 40 O 2.3042 -4.2443 0.5502
QMMM: 41 H 1.7230 -4.8320 0.0674
QMMM: 42 H 1.9948 -3.3661 0.3287
QMMM: 43 O -2.3167 -1.9524 -1.9922
QMMM: 44 H -1.8198 -2.0695 -1.1825
QMMM: 45 H -1.8990 -2.5447 -2.6174
QMMM: 46 O -0.2605 -2.4695 -0.0106
QMMM: 47 H -0.9314 -2.6897 0.6357
QMMM: 48 H -0.0377 -1.5576 0.1768
QMMM: 49 O -2.5530 -3.2279 1.5132
QMMM: 50 H -3.2250 -3.9057 1.5858
QMMM: 51 H -3.0448 -2.4109 1.4303
QMMM: 52 O 3.8305 1.7218 1.8368
QMMM: 53 H 4.0332 0.8264 2.1078
QMMM: 54 H 4.6162 2.0163 1.3761
QMMM: 55 O 0.6153 3.1889 -2.8914
QMMM: 56 H 1.0540 3.9470 -3.2776
QMMM: 57 H -0.2079 3.5373 -2.5490
QMMM: 58 O -2.3621 0.6941 3.6344
QMMM: 59 H -2.1124 1.2469 2.8940
QMMM: 60 H -1.6776 0.8435 4.2865
QMMM: 61 O -1.5223 4.6740 -2.1098
QMMM: 62 H -1.9204 5.4333 -2.5355
QMMM: 63 H -1.4211 4.9379 -1.1953
QMMM: 64 O -0.6746 0.8652 -3.4508
QMMM: 65 H 0.0789 1.4546 -3.4858
QMMM: 66 H -0.3522 0.0422 -3.8182
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
QMMM: Allocating qmmmrijdata array as 11 x 9179
QMMM: to hold min npairs of 137 and nquant per thread of 66
QMMM:
QMMM: SCF Convergence Information
QMMM: Cycle Energy dE dP
QMMM: 1 -1154071.3784319 -1154071.3784319 0.0000000000000
QMMM: 2 -1178494.0134120 -24422.634980073 0.48114415015426
QMMM: 3 -1178738.5825756 -244.56916360115 0.13532832995106
QMMM: 4 -1178840.7742204 -102.19164482690 0.61627775536160E-01
QMMM: 5 -1178776.2232474 64.550973045407 0.69000134615347E-02
QMMM: 6 -1178777.1727654 -0.94951799069531 0.32062907224433E-02
QMMM: 7 -1178777.7499710 -0.57720566354692 0.13069085719852E-02
QMMM: 8 -1178777.7262037 0.23767296923324E-01 0.79177537776198E-04
QMMM: 9 -1178777.7216381 0.45656166039407E-02 0.39795438890433E-04
QMMM: 10 -1178777.7185422 0.30959276482463E-02 0.20575778045595E-04
QMMM: 11 -1178777.7189051 -0.36288704723120E-03 0.35191326468453E-05
QMMM: 12 -1178777.7190071 -0.10201800614595E-03 0.21251117823251E-05
QMMM: 13 -1178777.7190652 -0.58130826801062E-04 0.12848770831742E-05
QMMM: 14 -1178777.7190429 0.22310530766845E-04 0.14056458330636E-06
QMMM: 15 -1178777.7190356 0.72554685175419E-05 0.79132685071315E-07
QMMM: 16 -1178777.7190305 0.51942188292742E-05 0.47519244539274E-07
QMMM: 17 -1178777.7190313 -0.84377825260162E-06 0.77192119363190E-08
QMMM: SCF Converged to 0.1000E-05 in: 17 Cycles
QMMM:
QMMM: SCF Energy = -1364.18748820465225 KCal/mol, -5707.76045064826485 KJ/mol
QMMM:
QMMM: Electronic energy = -51115.63761464 eV ( -1178777.71903130 KCal/mol)
QMMM: QM core - QM core energy = 43861.30142095 eV ( 1011485.47206859 KCal/mol)
QMMM: QM core - MM atom energy = 98.19739382 eV ( 2264.53009882 KCal/mol)
QMMM: Total core - core energy = 43959.49881477 eV ( 1013750.00216741 KCal/mol)
QMMM: Total energy = -7156.13879987 eV ( -165027.71686389 KCal/mol)
DEBUG FORCE!; back from force routine
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0
Etot = -5469.4772 EKtot = 0.0000 EPtot = -5469.4772
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 598.7020
EELEC = -4703.9917 EHBOND = 0.0000 RESTRAINT = 0.0000
PM3ESCF= -1364.1875
EKCMT = 0.0000 VIRIAL = 69.4293 VOLUME = 14062.2170
Density = 0.9765
Ewald error estimate: 0.1033E+00
------------------------------------------------------------------------------
QMMM: No. QMMM Pairs per QM atom: 137
QMMM: Link Atom Information
QMMM: ------------------------------------------------------------------------
QMMM: nlink = 0
QMMM: ------------------------------------------------------------------------
QMMM:
QMMM: SCF Convergence Information
QMMM: Cycle Energy dE dP
QMMM: 1 -1178777.7190313 -1178777.7190313 0.0000000000000
QMMM: 2 -1178777.7190315 -0.25052577257156E-06 0.46744581538860E-08
QMMM: 3 -1178777.7190316 -0.70314854383469E-07 0.28286295528090E-08
QMMM: SCF Converged to 0.1000E-05 in: 3 Cycles
QMMM:
QMMM: SCF Energy = -1364.18748820419205 KCal/mol, -5707.76045064633945 KJ/mol
QMMM:
QMMM: Electronic energy = -51115.63761466 eV ( -1178777.71903162 KCal/mol)
QMMM: QM core - QM core energy = 43861.30142095 eV ( 1011485.47206859 KCal/mol)
QMMM: QM core - MM atom energy = 98.19739383 eV ( 2264.53009914 KCal/mol)
QMMM: Total core - core energy = 43959.49881478 eV ( 1013750.00216773 KCal/mol)
QMMM: Total energy = -7156.13879987 eV ( -165027.71686389 KCal/mol)
QMMM: No. QMMM Pairs per QM atom: 137
QMMM: Link Atom Information
QMMM: ------------------------------------------------------------------------
QMMM: nlink = 0
QMMM: ------------------------------------------------------------------------
QMMM:
QMMM: SCF Convergence Information
QMMM: Cycle Energy dE dP
QMMM: 1 -1168127.7737349 -1168127.7737349 0.0000000000000
QMMM: 2 -1168123.6957574 4.0779775287956 0.34722531585111E-01
QMMM: 3 -1168121.1811299 2.5146274580620 0.14179206996101E-01
QMMM: 4 -1168119.3456289 1.8355009618681 0.58598757987398E-02
QMMM: 5 -1168119.2907255 0.54903406184167E-01 0.41905799887276E-03
QMMM: 6 -1168119.3054121 -0.14686590526253E-01 0.18101989308472E-03
QMMM: 7 -1168119.3111098 -0.56976850610226E-02 0.80939977750383E-04
QMMM: 8 -1168119.3090948 0.20150549244136E-02 0.82818323556832E-05
QMMM: 9 -1168119.3084538 0.64099300652742E-03 0.51009066344143E-05
QMMM: 10 -1168119.3079467 0.50707999616861E-03 0.30699725028782E-05
QMMM: 11 -1168119.3080318 -0.85142208263278E-04 0.34203322840654E-06
QMMM: 12 -1168119.3080583 -0.26509631425142E-04 0.20118524979296E-06
QMMM: 13 -1168119.3080764 -0.18080696463585E-04 0.12045067188104E-06
QMMM: 14 -1168119.3080725 0.39467122405767E-05 0.17903828863908E-07
QMMM: 15 -1168119.3080711 0.13448297977448E-05 0.11124243526339E-07
QMMM: 16 -1168119.3080700 0.10973308235407E-05 0.68168077849151E-08
QMMM: 17 -1168119.3080702 -0.18882565200329E-06 0.80857609496832E-09
QMMM: SCF Converged to 0.1000E-05 in: 17 Cycles
QMMM:
QMMM: SCF Energy = -1325.32549345000734 KCal/mol, -5545.16186459483106 KJ/mol
QMMM:
QMMM: Electronic energy = -50653.45423313 eV ( -1168119.30807021 KCal/mol)
QMMM: QM core - QM core energy = 43861.30142095 eV ( 1011485.47206859 KCal/mol)
QMMM: QM core - MM atom energy = -362.30080515 eV ( -8355.01886751 KCal/mol)
QMMM: Total core - core energy = 43499.00061580 eV ( 1003130.45320107 KCal/mol)
QMMM: Total energy = -7154.45361733 eV ( -164988.85486914 KCal/mol)
QMMM: No. QMMM Pairs per QM atom: 137
QMMM: Link Atom Information
QMMM: ------------------------------------------------------------------------
QMMM: nlink = 0
QMMM: ------------------------------------------------------------------------
QMMM:
QMMM: SCF Convergence Information
QMMM: Cycle Energy dE dP
QMMM: 1 -1157481.6412553 -1157481.6412553 0.0000000000000
QMMM: 2 -1157477.4302951 4.2109602065757 0.35960415648459E-01
QMMM: 3 -1157474.8583239 2.5719712509308 0.14606986262995E-01
QMMM: 4 -1157472.9971541 1.8611698029563 0.60116583645544E-02
QMMM: 5 -1157472.9434679 0.53686187369749E-01 0.41572415873459E-03
QMMM: 6 -1157472.9587219 -0.15254058875144E-01 0.17978059119339E-03
QMMM: 7 -1157472.9647358 -0.60139067936689E-02 0.80524043268415E-04
QMMM: 8 -1157472.9626470 0.20888091530651E-02 0.11454121106702E-04
QMMM: 9 -1157472.9619938 0.65326644107699E-03 0.69710048278271E-05
QMMM: 10 -1157472.9614718 0.52197673358023E-03 0.41588668424630E-05
QMMM: 11 -1157472.9615685 -0.96753006801009E-04 0.33987272862745E-06
QMMM: 12 -1157472.9615986 -0.30063558369875E-04 0.18786314126551E-06
QMMM: 13 -1157472.9616188 -0.20206905901432E-04 0.11328159188473E-06
QMMM: 14 -1157472.9616146 0.42195897549391E-05 0.19348879831682E-07
QMMM: 15 -1157472.9616132 0.14223624020815E-05 0.12039317320856E-07
QMMM: 16 -1157472.9616120 0.11832453310490E-05 0.73999977256989E-08
QMMM: 17 -1157472.9616122 -0.22118911147118E-06 0.80473605557074E-09
QMMM: SCF Converged to 0.1000E-05 in: 17 Cycles
QMMM:
QMMM: SCF Energy = -1298.86881677272322 KCal/mol, -5434.46712937707434 KJ/mol
QMMM:
QMMM: Electronic energy = -50191.79400773 eV ( -1157472.96161221 KCal/mol)
QMMM: QM core - QM core energy = 43861.30142095 eV ( 1011485.47206859 KCal/mol)
QMMM: QM core - MM atom energy = -822.81378296 eV ( -18974.90864883 KCal/mol)
QMMM: Total core - core energy = 43038.48763799 eV ( 992510.56341975 KCal/mol)
QMMM: Total energy = -7153.30636974 eV ( -164962.39819246 KCal/mol)
QMMM: No. QMMM Pairs per QM atom: 137
QMMM: Link Atom Information
QMMM: ------------------------------------------------------------------------
QMMM: nlink = 0
QMMM: ------------------------------------------------------------------------
QMMM:
QMMM: SCF Convergence Information
QMMM: Cycle Energy dE dP
QMMM: 1 -1146847.8595965 -1146847.8595965 0.0000000000000
QMMM: 2 -1146843.5550773 4.3045191515703 0.36969910555073E-01
QMMM: 3 -1146840.9282840 2.6267933265772 0.14947025520660E-01
QMMM: 4 -1146839.0476496 1.8806343432516 0.61304139112743E-02
QMMM: 5 -1146838.9929412 0.54708415176719E-01 0.41484835331751E-03
QMMM: 6 -1146839.0086489 -0.15707680024207E-01 0.18036125726129E-03
QMMM: 7 -1146839.0147870 -0.61380949337035E-02 0.81280968251995E-04
QMMM: 8 -1146839.0125048 0.22821684833616E-02 0.17317243245385E-04
QMMM: 9 -1146839.0118106 0.69425790570676E-03 0.10532860467372E-04
QMMM: 10 -1146839.0112515 0.55903522297740E-03 0.62627490500233E-05
QMMM: 11 -1146839.0113667 -0.11515012010932E-03 0.33695062606753E-06
QMMM: 12 -1146839.0114020 -0.35347184166312E-04 0.20266408307101E-06
QMMM: 13 -1146839.0114250 -0.22936612367630E-04 0.12403925575555E-06
QMMM: 14 -1146839.0114203 0.46642962843180E-05 0.26288624388471E-07
QMMM: 15 -1146839.0114188 0.15434343367815E-05 0.16179854789300E-07
QMMM: 16 -1146839.0114175 0.12991949915886E-05 0.99743759918169E-08
QMMM: 17 -1146839.0114177 -0.27264468371868E-06 0.95532981525537E-09
QMMM: SCF Converged to 0.1000E-05 in: 17 Cycles
QMMM:
QMMM: SCF Energy = -1285.22386099580035 KCal/mol, -5377.37663440642882 KJ/mol
QMMM:
QMMM: Electronic energy = -49730.67132465 eV ( -1146839.01141774 KCal/mol)
QMMM: QM core - QM core energy = 43861.30142095 eV ( 1011485.47206859 KCal/mol)
QMMM: QM core - MM atom energy = -1283.34477636 eV ( -29595.21388753 KCal/mol)
QMMM: Total core - core energy = 42577.95664460 eV ( 981890.25818105 KCal/mol)
QMMM: Total energy = -7152.71468005 eV ( -164948.75323668 KCal/mol)
QMMM: No. QMMM Pairs per QM atom: 137
QMMM: Link Atom Information
QMMM: ------------------------------------------------------------------------
QMMM: nlink = 0
QMMM: ------------------------------------------------------------------------
QMMM:
QMMM: SCF Convergence Information
QMMM: Cycle Energy dE dP
QMMM: 1 -1136227.0286882 -1136227.0286882 0.0000000000000
QMMM: 2 -1136222.6961886 4.3324995930307 0.37769880077365E-01
QMMM: 3 -1136219.9660109 2.7301777026150 0.15304717598082E-01
QMMM: 4 -1136217.6915356 2.2744753730949 0.64305928803574E-02
QMMM: 5 -1136215.3195358 2.3719998223241 0.26750279152413E-01
QMMM: 6 -1136212.0347526 3.2847831121180 0.38069099093477E-01
QMMM: 7 -1136210.5660186 1.4687340555247 0.15350792768620E-01
QMMM: 8 -1136211.0788608 -0.51284223212861 0.30892088497272E-02
QMMM: 9 -1136210.8832774 0.19558343547396 0.24755196636579E-02
QMMM: 10 -1136210.9480587 -0.64781334483996E-01 0.51206158601880E-03
QMMM: 11 -1136210.8601863 0.87872459320351E-01 0.91068510130143E-03
QMMM: 12 -1136210.8857569 -0.25570619152859E-01 0.13855722999057E-03
QMMM: 13 -1136210.8554815 0.30275402590632E-01 0.24183927036270E-03
QMMM: 14 -1136210.8702944 -0.14812913257629E-01 0.98558427722106E-04
QMMM: 15 -1136210.8603130 0.99814184941351E-02 0.11611899182573E-03
QMMM: 16 -1136210.8617144 -0.14014320913702E-02 0.35522496792506E-04
QMMM: 17 -1136210.8554078 0.63065490685403E-02 0.69644813426084E-04
QMMM: 18 -1136210.8557740 -0.36612641997635E-03 0.24933953471695E-04
QMMM: 19 -1136210.8493759 0.63980934210122E-02 0.31802823070803E-04
QMMM: 20 -1136210.8509761 -0.16002170741558E-02 0.20207310650666E-04
QMMM: 21 -1136210.8492242 0.17518703825772E-02 0.21644198290316E-04
QMMM: 22 -1136210.8485598 0.66446163691580E-03 0.94213953047984E-05
QMMM: 23 -1136210.8469780 0.15818048268557E-02 0.17125732698631E-04
QMMM: 24 -1136210.8470408 -0.62836101278663E-04 0.65275783647234E-05
QMMM: 25 -1136210.8453418 0.16989877913147E-02 0.79933882732863E-05
QMMM: 26 -1136210.8457684 -0.42659766040742E-03 0.51357529357032E-05
QMMM: 27 -1136210.8453132 0.45518949627876E-03 0.55847243349838E-05
QMMM: 28 -1136210.8451606 0.15258719213307E-03 0.24040832418137E-05
QMMM: 29 -1136210.8447615 0.39916159585118E-03 0.43340651332269E-05
QMMM: 30 -1136210.8447765 -0.15064841136336E-04 0.16533966089582E-05
QMMM: 31 -1136210.8443457 0.43084379285574E-03 0.20175959876134E-05
QMMM: 32 -1136210.8444551 -0.10945624671876E-03 0.12934814902499E-05
QMMM: 33 -1136210.8443398 0.11532753705978E-03 0.14101468606142E-05
QMMM: 34 -1136210.8443031 0.36700628697872E-04 0.60550700342610E-06
QMMM: 35 -1136210.8442029 0.10026502422988E-03 0.10895200943661E-05
QMMM: 36 -1136210.8442066 -0.37553254514933E-05 0.41572065478945E-06
QMMM: 37 -1136210.8440983 0.10830885730684E-03 0.50681831442745E-06
QMMM: 38 -1136210.8441259 -0.27612084522843E-04 0.32476195377384E-06
QMMM: 39 -1136210.8440969 0.28995797038078E-04 0.35427267652821E-06
QMMM: 40 -1136210.8440878 0.90994872152805E-05 0.15203476388947E-06
QMMM: 41 -1136210.8440627 0.25155488401651E-04 0.27341967312466E-06
QMMM: 42 -1136210.8440636 -0.94179995357990E-06 0.10433477348748E-06
QMMM: SCF Converged to 0.1000E-05 in: 42 Cycles
QMMM:
QMMM: SCF Energy = -1286.86257411522820 KCal/mol, -5384.23301009811530 KJ/mol
QMMM:
QMMM: Electronic energy = -49269.79940435 eV ( -1136210.84406360 KCal/mol)
QMMM: QM core - QM core energy = 43861.30142095 eV ( 1011485.47206859 KCal/mol)
QMMM: QM core - MM atom energy = -1744.28775659 eV ( -40225.01995478 KCal/mol)
QMMM: Total core - core energy = 42117.01366436 eV ( 971260.45211380 KCal/mol)
QMMM: Total energy = -7152.78573999 eV ( -164950.39194980 KCal/mol)
QMMM: No. QMMM Pairs per QM atom: 137
QMMM: Link Atom Information
QMMM: ------------------------------------------------------------------------
QMMM: nlink = 0
QMMM: ------------------------------------------------------------------------
QMMM:
QMMM: SCF Convergence Information
QMMM: Cycle Energy dE dP
QMMM: 1 -1125624.8713706 -1125624.8713706 0.0000000000000
QMMM: 2 -1124492.8316880 1132.0396825243 1.3883122834465
QMMM: 3 -1113778.8313103 10714.000377751 1.8159042725511
QMMM: 4 -1059225.2560357 54553.575274576 1.9999532188455
QMMM: 5 -1060172.4638030 -947.20776728680 1.9999999999965
QMMM: 6 -1068008.2173048 -7835.7535018555 1.9504643823506
QMMM: 7 -1076406.8357742 -8398.6184693309 1.9013174899179
QMMM: 8 -1080306.0057250 -3899.1699507893 1.8523735448306
QMMM: 9 -1085752.5209882 -5446.5152632243 1.8036095108090
QMMM: 10 -1092691.4512420 -6938.9302537874 1.7548063232174
QMMM: 11 -1095534.6927125 -2843.2414705169 1.7056806829554
QMMM: 12 -1099778.7371230 -4244.0444105288 1.6550647885350
QMMM: 13 -1110150.0515926 -10371.314469530 1.6030958283215
QMMM: 14 -1107762.6239435 2387.4276491047 1.5484041475980
QMMM: 15 -1109739.6963963 -1977.0724528478 1.4932219054509
QMMM: 16 -1117992.2418104 -8252.5454141288 1.4372285761406
QMMM: 17 -1115560.7655254 2431.4762850341 1.3779434972860
QMMM: 18 -1117382.4787397 -1821.7132143143 1.5137649593932
QMMM: 19 -1119289.7849099 -1907.3061702258 1.2586300952979
QMMM: 20 -1119739.1240787 -449.33916878607 1.2998867134433
QMMM: 21 -1121279.7410314 -1540.6169526950 1.1335452572259
QMMM: 22 -1123300.0675331 -2020.3265016498 1.0729247454668
QMMM: 23 -1122952.5660885 347.50144458422 1.0068737380763
QMMM: 24 -1123562.0082526 -609.44216414285 0.94700537668441
QMMM: 25 -1123606.9261178 -44.917865215568 0.88433472565172
QMMM: 26 -1124863.9816605 -1257.0555426818 1.2247452166735
QMMM: 27 -1124959.9394741 -95.957813543733 0.98936610517751
QMMM: 28 -1125655.9662256 -696.02675155038 0.87287157946219
QMMM: 29 -1125121.6580549 534.30817067903 0.77630533288295
QMMM: 30 -1125173.1070477 -51.448992735706 0.74339411518449
QMMM: 31 -1125142.2752115 30.831836187979 0.70287472477299
QMMM: 32 -1125032.8782768 109.39693468227 0.97183298996594
QMMM: 33 -1125283.2117894 -250.33351256745 0.73674489987556
QMMM: 34 -1125583.6743786 -300.46258919104 0.62157457752612
QMMM: 35 -1125521.2540822 62.420296311378 0.55504990541501
QMMM: 36 -1125523.9247624 -2.6706801815890 0.50642802295788
QMMM: 37 -1126967.2063115 -1443.2815491175 0.46176986874176
QMMM: 38 -1125882.6636976 1084.5426139880 0.42406136485841
QMMM: 39 -1125390.7496827 491.91401481442 1.5228616138064
QMMM: 40 -1125419.4830880 -28.733405231964 1.0732938545488
QMMM: 41 -1125408.9068936 10.576194337569 0.76225302016693
QMMM: 42 -1125449.0701609 -40.163267225027 0.74497945749573
QMMM: 43 -1125486.9930865 -37.922925630817 0.69169933158309
QMMM: 44 -1125469.7384138 17.254672657466 0.59604510619471
QMMM: 45 -1125522.4044567 -52.666042829631 0.52166362472686
QMMM: 46 -1125575.8104760 -53.406019287882 0.47059414036538
QMMM: 47 -1125524.6184079 51.192068025470 0.36309254351207
QMMM: 48 -1125865.3046525 -340.68624455458 0.53182031877210
QMMM: 49 -1125852.4241083 12.880544198444 0.45291346507288
QMMM: 50 -1125370.2222216 482.20188670116 0.99339274461367
QMMM: 51 -1125407.9164198 -37.694198254030 0.77051537328482
QMMM: 52 -1125455.3392146 -47.422794745769 0.67131731925142
QMMM: 53 -1125481.8627860 -26.523571421625 0.58282909067144
QMMM: 54 -1125479.6415959 2.2211900639813 0.52949990523300
QMMM: 55 -1126724.4425929 -1244.8009970058 0.39273401380222
QMMM: 56 -1125857.2705141 867.17207887885 0.31557468262178
QMMM: 57 -1125519.5271565 337.74335754337 0.85930157734839
QMMM: 58 -1125384.1166297 135.41052681953 1.0901841686576
QMMM: 59 -1125345.4634441 38.653185616015 0.80721539606238
QMMM: 60 -1125382.7687113 -37.305267226184 0.77688176925403
QMMM: 61 -1125518.4860210 -135.71730965585 0.72280191026540
QMMM: 62 -1125455.6982126 62.787808346329 0.60176424884431
QMMM: 63 -1125476.7932113 -21.094998647459 0.51540580954189
QMMM: 64 -1125519.2158451 -42.422633816022 0.43136259918892
QMMM: 65 -1125477.0681114 42.147733715130 0.31659954619241
QMMM: 66 -1125562.7487065 -85.680595097831 0.47164602207170
QMMM: 67 -1126039.7083569 -476.95965042990 0.24395988355017
QMMM: 68 -1125800.2725622 239.43579474976 0.30755115994141
QMMM: 69 -1125720.1434236 80.129138525575 0.25452152890245
QMMM: 70 -1125372.4801284 347.66329525597 0.95176368690319
QMMM: 71 -1125084.5833617 287.89676666399 0.77946376440141
QMMM: 72 -1125133.5699284 -48.986566673731 0.77049580739285
QMMM: 73 -1125328.4865954 -194.91666698060 0.54356317663299
QMMM: 74 -1125956.6660622 -628.17946686829 0.39836169693572
QMMM: 75 -1125953.2209560 3.4451062192675 0.31402617097947
QMMM: 76 -1125848.9769029 104.24405315868 0.24362230229937
QMMM: 77 -1125666.2107745 182.76612838428 0.16123442066823
QMMM: 78 -1124863.3676922 802.84308225918 1.4835722244854
QMMM: 79 -1125118.4771784 -255.10948618199 1.0306436520569
QMMM: 80 -1125090.5709246 27.906253831927 0.68146820354771
QMMM: 81 -1125145.5506759 -54.979751291219 0.65088052194848
QMMM: 82 -1127651.2875609 -2505.7368850836 0.42713537125963
QMMM: 83 -1126014.2790515 1637.0085094438 0.27455514285295
QMMM: 84 -1125854.9929011 159.28615043731 0.22994581487867
QMMM: 85 -1125588.1513929 266.84150814475 0.17939466357778
QMMM: 86 -1124399.7673551 1188.3840378230 1.4677184271709
QMMM: 87 -1124622.3250883 -222.55773323798 1.0233448126487
QMMM: 88 -1124773.7612495 -151.43616120820 0.87244129010014
QMMM: 89 -1125153.5932741 -379.83202453889 0.67230812686350
QMMM: 90 -1125932.7299116 -779.13663752843 0.41556553793235
QMMM: 91 -1125957.1880912 -24.458179586800 0.31603834254278
QMMM: 92 -1125741.5694202 215.61867101584 0.20924376176908
QMMM: 93 -1125660.5480770 81.021343217464 0.15242461567093
QMMM: 94 -1125024.3365190 636.21155797434 1.4828372562639
QMMM: 95 -1124985.1249983 39.211520695128 0.90004077513903
QMMM: 96 -1125083.3341358 -98.209137493977 0.76594763064150
QMMM: 97 -1125183.5649357 -100.23079990852 0.68091430710596
QMMM: 98 -1125959.6195643 -776.05462861340 0.41975275670606
QMMM: 99 -1125962.9502582 -3.3306939243339 0.32699614907084
QMMM: 100 -1125867.0754079 95.874850347172 0.25019010679029
QMMM: 101 -1125680.3311629 186.74424499786 0.16188179495989
QMMM: 102 -1124869.3128279 811.01833501086 1.4875615338736
QMMM: 103 -1125122.9395374 -253.62670949590 1.0327594221126
QMMM: 104 -1125092.2996114 30.639926003991 0.68434590839849
QMMM: 105 -1125143.0948547 -50.795243307017 0.65339404736253
QMMM: 106 -1127654.4886497 -2511.3937950241 0.42301923501884
QMMM: 107 -1126016.6807839 1637.8078658129 0.27338205963749
QMMM: 108 -1125860.0555666 156.62521724892 0.22578543235596
QMMM: 109 -1125600.7715589 259.28400774929 0.17524503060351
QMMM: 110 -1124809.2009903 791.57056853105 1.4711843250603
QMMM: 111 -1124973.2697613 -164.06877097138 1.0213813738231
QMMM: 112 -1125065.2757088 -92.005947452271 0.80357164166828
QMMM: 113 -1125110.6329598 -45.357251065783 0.64105441493676
QMMM: 114 -1125915.4267979 -804.79383809329 0.41886330909021
QMMM: 115 -1126036.8800783 -121.45328041608 0.32502263585620
QMMM: 116 -1125803.0720268 233.80805158382 0.21741708022841
QMMM: 117 -1125685.9661430 117.10588372056 0.16603064986367
QMMM: 118 -1125012.8363919 673.12975117075 1.4883076391419
QMMM: 119 -1124976.7818112 36.054580653319 0.89750341543046
QMMM: 120 -1125074.0951293 -97.313318074215 0.76231761581091
QMMM: 121 -1125174.4564138 -100.36128448695 0.67736605325946
QMMM: 122 -1125954.0764465 -779.62003273703 0.42521739522677
QMMM: 123 -1125956.5612372 -2.4847906574141 0.33258521695726
QMMM: 124 -1125860.7711947 95.790042447858 0.25584928779291
QMMM: 125 -1125676.3137248 184.45746992552 0.16804560275701
QMMM: 126 -1124871.7910206 804.52270422876 1.4819293008096
QMMM: 127 -1125124.4726578 -252.68163724663 1.0276621837738
QMMM: 128 -1125093.1211170 31.351540813223 0.67976766804878
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QMMM: 920 -1124974.7244210 34.449129910674 0.88345004536770
QMMM: 921 -1125074.9362219 -100.21180090192 0.74891319836186
QMMM: 922 -1125181.1609460 -106.22472404572 0.66452049611976
QMMM: 923 -1125956.1531990 -774.99225305696 0.44124842901957
QMMM: 924 -1125954.6125037 1.5406953482889 0.34805766375934
QMMM: 925 -1125856.0995103 98.512993365526 0.27099456377394
QMMM: 926 -1125667.1575226 188.94198769075 0.18263213640000
QMMM: 927 -1124866.3322209 800.82530169026 1.4678967792432
QMMM: 928 -1125122.2307212 -255.89850021969 1.0157611200745
QMMM: 929 -1125095.4590051 26.771716023562 0.66851293935386
QMMM: 930 -1125149.3715196 -53.912514430471 0.63833419048623
QMMM: 931 -1127652.1152284 -2502.7437088797 0.44227550052760
QMMM: 932 -1126016.5835720 1635.5316564927 0.28146323251769
QMMM: 933 -1125857.5588555 159.02471641731 0.24339015633781
QMMM: 934 -1125585.2345618 272.32429373800 0.19273007058443
QMMM: 935 -1124799.0872153 786.14734652895 1.4552588006938
QMMM: 936 -1124967.1926142 -168.10539894248 1.0079106741560
QMMM: 937 -1125063.8316590 -96.639044784009 0.79028108683649
QMMM: 938 -1125112.8690736 -49.037414646009 0.62907819564533
QMMM: 939 -1125912.5896348 -799.72056116327 0.43470433854581
QMMM: 940 -1126030.6460520 -118.05641723238 0.34027680191973
QMMM: 941 -1125793.3761753 237.26987669989 0.23180451746714
QMMM: 942 -1125674.5512361 118.82493922045 0.18026654429115
QMMM: 943 -1125008.6764504 665.87478569080 1.4745664558810
QMMM: 944 -1124974.5863084 34.090142025147 0.88519401077894
QMMM: 945 -1125075.0195256 -100.43321719067 0.75060842108224
QMMM: 946 -1125181.3714583 -106.35193267441 0.66626423298028
QMMM: 947 -1125956.0855874 -774.71412916738 0.43938010344079
QMMM: 948 -1125954.1424479 1.9431395691354 0.34622429363133
QMMM: 949 -1125855.4759065 98.666541396407 0.26917718396510
QMMM: 950 -1125666.2370911 189.23881539609 0.18077179946849
QMMM: 951 -1124865.7433094 800.49378171074 1.4698067429345
QMMM: 952 -1125122.1815798 -256.43827048200 1.0175578894423
QMMM: 953 -1125095.5615933 26.619986576959 0.67018067845239
QMMM: 954 -1125149.6312572 -54.069663891336 0.64010254072579
QMMM: 955 -1127651.6559074 -2502.0246502559 0.44042056522072
QMMM: 956 -1126016.0775172 1635.5783901953 0.27973809382188
QMMM: 957 -1125856.8556352 159.22188200150 0.24162406534350
QMMM: 958 -1125583.6150137 273.24062153883 0.19094663012560
QMMM: 959 -1124797.7733834 785.84163023136 1.4571547393439
QMMM: 960 -1124966.3757224 -168.60233893711 1.0097021747099
QMMM: 961 -1125063.4837690 -97.108046616428 0.79205819787732
QMMM: 962 -1125112.6980238 -49.214254779508 0.63097870651880
QMMM: 963 -1125912.0977983 -799.39977456140 0.43277761639895
QMMM: 964 -1126029.6163389 -117.51854056283 0.33841529196105
QMMM: 965 -1125792.5360834 237.08025552891 0.22993449283439
QMMM: 966 -1125673.5351925 119.00089085312 0.17823478672357
QMMM: 967 -1125008.1769059 665.35828657984 1.4761733912982
QMMM: 968 -1124974.4642194 33.712686510757 0.88691064369316
QMMM: 969 -1125075.1144972 -100.65027774475 0.75228705934479
QMMM: 970 -1125181.5989438 -106.48444666550 0.66797177890049
QMMM: 971 -1125956.0187302 -774.41978632938 0.43750675150602
QMMM: 972 -1125953.6759269 2.3428032731172 0.34439058424123
QMMM: 973 -1125854.8582948 98.817632087739 0.26736033644140
QMMM: 974 -1125665.3151868 189.54310800065 0.17891326544407
QMMM: 975 -1124865.1528062 800.16238061944 1.4717135580429
QMMM: 976 -1125122.1319894 -256.97918320284 1.0193516466528
QMMM: 977 -1125095.6620308 26.469958554488 0.67184359474093
QMMM: 978 -1125149.8885696 -54.226538762916 0.64186195087890
QMMM: 979 -1127651.1952728 -2501.3067031621 0.43856772722861
QMMM: 980 -1126015.5692511 1635.6260216436 0.27801557403976
QMMM: 981 -1125856.1508477 159.41840344202 0.23986034144119
QMMM: 982 -1125581.9862835 274.16456416319 0.18916541242869
QMMM: 983 -1124796.4461710 785.54011253989 1.4590467328747
QMMM: 984 -1124965.5471121 -169.10094110924 1.0114910261473
QMMM: 985 -1125063.1325383 -97.585426169913 0.79383150903535
QMMM: 986 -1125112.5209616 -49.388423311058 0.63286895642543
QMMM: 987 -1125911.4415756 -798.92061404395 0.43058588764907
QMMM: 988 -1126028.7802790 -117.33870334551 0.33655811882859
QMMM: 989 -1125791.6772540 237.10302491952 0.22800687483658
QMMM: 990 -1125672.0317425 119.64551154454 0.17459772757255
QMMM: 991 -1125007.7020516 664.32969086175 1.4749597737165
QMMM: 992 -1124974.5299771 33.172074537026 0.88832374527034
QMMM: 993 -1125075.3497023 -100.81972525083 0.75384793894646
QMMM: 994 -1125181.9756553 -106.62595296698 0.66945819459694
QMMM: 995 -1125955.9832728 -774.00761752762 0.43560047270242
QMMM: 996 -1125953.2881052 2.6951676858589 0.34256252418752
QMMM: 997 -1125854.3393372 98.948767964263 0.26555453462748
QMMM: 998 -1125664.4087143 189.93062291807 0.17707488825399
QMMM: 999 -1124864.5726334 799.83608091413 1.4736005883546
QMMM: 1000 -1125122.0853714 -257.51273804600 1.0211274579936
QMMM: WARNING!
QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after 1000 steps.
QMMM: Job will continue with unconverged SCF. Warning energies
QMMM: and forces for this step will not be accurate.
QMMM: E = -0.1125E+07 DeltaE = -0.2575E+03 DeltaP = 0.1021E+01
QMMM: Smallest DeltaE = -0.6955E-01 DeltaP = 0.3554E+00 Step = 828
QMMM:
QMMM: SCF Energy = -868.18294713338400 KCal/mol, -3632.47745080607865 KJ/mol
QMMM:
QMMM: Electronic energy = -48788.95474487 eV ( -1125122.08537140 KCal/mol)
QMMM: QM core - QM core energy = 43861.30142095 eV ( 1011485.47206859 KCal/mol)
QMMM: QM core - MM atom energy = -2206.97710507 eV ( -50895.09902001 KCal/mol)
QMMM: Total core - core energy = 41654.32431588 eV ( 960590.37304858 KCal/mol)
QMMM: Total energy = -7134.63042898 eV ( -164531.71232282 KCal/mol)
QMMM: No. QMMM Pairs per QM atom: 137
QMMM: Link Atom Information
QMMM: ------------------------------------------------------------------------
QMMM: nlink = 0
QMMM: ------------------------------------------------------------------------
QMMM:
QMMM: SCF Convergence Information
QMMM: Cycle Energy dE dP
QMMM: 1 -1177540.0533992 -1177540.0533992 0.0000000000000
QMMM: 2 -1178740.7209160 -1200.6675168118 0.63072755543999
QMMM: 3 -1178777.1386812 -36.417765204329 0.12769582643367
QMMM: 4 -1178785.9380312 -8.7993500076700 0.65404542937522E-01
QMMM: 5 -1178777.3131687 8.6248625414446 0.54587759186746E-02
QMMM: 6 -1178777.5967078 -0.28353913570754 0.19340429906571E-02
QMMM: 7 -1178777.7571588 -0.16045100684278 0.12099675460693E-02
QMMM: 8 -1178777.7296950 0.27463822858408E-01 0.30204713854043E-03
QMMM: 9 -1178777.7228449 0.68500628694892E-02 0.16353620962528E-03
QMMM: 10 -1178777.7174550 0.53899837657809E-02 0.92850141481637E-04
QMMM: 11 -1178777.7184981 -0.10431217961013E-02 0.79352913595621E-05
QMMM: 12 -1178777.7188547 -0.35664206370711E-03 0.44819221107772E-05
QMMM: 13 -1178777.7191025 -0.24776160717010E-03 0.25998180490650E-05
QMMM: 14 -1178777.7190562 0.46281144022942E-04 0.62046421955841E-06
QMMM: 15 -1178777.7190406 0.15635043382645E-04 0.34237363921719E-06
QMMM: 16 -1178777.7190281 0.12499745935202E-04 0.19582210120106E-06
QMMM: 17 -1178777.7190304 -0.23627653717995E-05 0.20088627650239E-07
QMMM: 18 -1178777.7190312 -0.79208984971046E-06 0.11451850800981E-07
QMMM: SCF Converged to 0.1000E-05 in: 18 Cycles
QMMM:
QMMM: SCF Energy = -1364.18748820421388 KCal/mol, -5707.76045064643131 KJ/mol
QMMM:
QMMM: Electronic energy = -51115.63761464 eV ( -1178777.71903122 KCal/mol)
QMMM: QM core - QM core energy = 43861.30142095 eV ( 1011485.47206859 KCal/mol)
QMMM: QM core - MM atom energy = 98.19739381 eV ( 2264.53009874 KCal/mol)
QMMM: Total core - core energy = 43959.49881477 eV ( 1013750.00216733 KCal/mol)
QMMM: Total energy = -7156.13879987 eV ( -165027.71686389 KCal/mol)
QMMM: No. QMMM Pairs per QM atom: 137
QMMM: Link Atom Information
QMMM: ------------------------------------------------------------------------
QMMM: nlink = 0
QMMM: ------------------------------------------------------------------------
QMMM:
QMMM: SCF Convergence Information
QMMM: Cycle Energy dE dP
QMMM: 1 -1168127.7737345 -1168127.7737345 0.0000000000000
QMMM: 2 -1168123.6957572 4.0779772833921 0.34722530738742E-01
QMMM: 3 -1168121.1811298 2.5146273714490 0.14179206682834E-01
QMMM: 4 -1168119.3456289 1.8355009078514 0.58598756819894E-02
QMMM: 5 -1168119.2907255 0.54903406882659E-01 0.41905799709552E-03
QMMM: 6 -1168119.3054121 -0.14686588197947E-01 0.18101989317110E-03
QMMM: 7 -1168119.3111098 -0.56976829655468E-02 0.80939978133854E-04
QMMM: 8 -1168119.3090948 0.20150535274297E-02 0.82818251991856E-05
QMMM: 9 -1168119.3084538 0.64099347218871E-03 0.51009024268911E-05
QMMM: 10 -1168119.3079467 0.50707906484604E-03 0.30699700319659E-05
QMMM: 11 -1168119.3080318 -0.85141742601991E-04 0.34203259335897E-06
QMMM: 12 -1168119.3080583 -0.26508001610637E-04 0.20118488097687E-06
QMMM: 13 -1168119.3080764 -0.18082791939378E-04 0.12045044583964E-06
QMMM: 14 -1168119.3080725 0.39478763937950E-05 0.17903762250526E-07
QMMM: 15 -1168119.3080711 0.13443641364574E-05 0.11124199117418E-07
QMMM: 16 -1168119.3080700 0.10968651622534E-05 0.68167740341352E-08
QMMM: 17 -1168119.3080702 -0.18789432942867E-06 0.80858653106475E-09
QMMM: SCF Converged to 0.1000E-05 in: 17 Cycles
QMMM:
QMMM: SCF Energy = -1325.32549344975996 KCal/mol, -5545.16186459379605 KJ/mol
QMMM:
QMMM: Electronic energy = -50653.45423313 eV ( -1168119.30807021 KCal/mol)
QMMM: QM core - QM core energy = 43861.30142095 eV ( 1011485.47206859 KCal/mol)
QMMM: QM core - MM atom energy = -362.30080515 eV ( -8355.01886751 KCal/mol)
QMMM: Total core - core energy = 43499.00061580 eV ( 1003130.45320107 KCal/mol)
QMMM: Total energy = -7154.45361733 eV ( -164988.85486914 KCal/mol)
QMMM: No. QMMM Pairs per QM atom: 137
QMMM: Link Atom Information
QMMM: ------------------------------------------------------------------------
QMMM: nlink = 0
QMMM: ------------------------------------------------------------------------
QMMM:
QMMM: SCF Convergence Information
QMMM: Cycle Energy dE dP
QMMM: 1 -1178756.9748851 -1178756.9748851 0.0000000000000
QMMM: 2 -1178771.4867850 -14.511899907142 0.35087737737785E-01
QMMM: 3 -1178775.5422199 -4.0554349464364 0.14012688224728E-01
QMMM: 4 -1178777.8974959 -2.3552759129088 0.57463841572438E-02
QMMM: 5 -1178777.7314306 0.16606528591365 0.41470303314328E-03
QMMM: 6 -1178777.7198810 0.11549567338079E-01 0.18151541378097E-03
QMMM: 7 -1178777.7162379 0.36430680193007E-02 0.81768197777388E-04
QMMM: 8 -1178777.7180624 -0.18244930543005E-02 0.77044926931613E-05
QMMM: 9 -1178777.7186681 -0.60571054928005E-03 0.48007785620197E-05
QMMM: 10 -1178777.7191434 -0.47524413093925E-03 0.29094299183186E-05
QMMM: 11 -1178777.7190661 0.77299308031797E-04 0.32979272512890E-06
QMMM: 12 -1178777.7190422 0.23843254894018E-04 0.18785909738916E-06
QMMM: 13 -1178777.7190261 0.16100704669952E-04 0.11070724337259E-06
QMMM: 14 -1178777.7190297 -0.35457778722048E-05 0.15640366557435E-07
QMMM: 15 -1178777.7190309 -0.12060627341270E-05 0.96878138844403E-08
QMMM: 16 -1178777.7190319 -0.97043812274933E-06 0.59136100460933E-08
QMMM: SCF Converged to 0.1000E-05 in: 16 Cycles
QMMM:
QMMM: SCF Energy = -1364.18748820394103 KCal/mol, -5707.76045064528989 KJ/mol
QMMM:
QMMM: Electronic energy = -51115.63761467 eV ( -1178777.71903186 KCal/mol)
QMMM: QM core - QM core energy = 43861.30142095 eV ( 1011485.47206859 KCal/mol)
QMMM: QM core - MM atom energy = 98.19739384 eV ( 2264.53009939 KCal/mol)
QMMM: Total core - core energy = 43959.49881479 eV ( 1013750.00216797 KCal/mol)
QMMM: Total energy = -7156.13879987 eV ( -165027.71686389 KCal/mol)
--------------------------------------------
watbox25
1377
12.1178326 12.0152187 11.9980412 12.1712127 12.4102898 12.8682718
11.2918921 12.3387749 11.6383669 1.8024612 0.5925981 22.9103634
1.2559333 0.4925487 23.6898050 1.3232618 0.1325758 22.2211759
11.8829284 13.4762591 22.9515779 11.3059556 14.0777543 22.4808999
11.5814518 13.5161379 23.8591865 3.1571467 19.2966832 7.4597597
2.6888393 18.4676716 7.3614765 4.0770960 19.0442247 7.5384373
23.7494951 0.3460118 4.2529952 24.5167438 -0.1654429 3.9961385
23.0250334 -0.2790195 4.2261066 12.1753721 16.1734263 20.1337973
12.8205940 15.5271611 19.8469836 12.5642052 16.5705071 20.9131352
7.7873306 9.8685796 4.2815218 6.8610712 9.9508437 4.0545677
7.9070770 8.9368392 4.4652404 14.8370007 1.9980470 12.0216138
15.6135316 2.2095582 12.5397785 14.4645505 2.8488598 11.7900312
2.7563967 8.5759660 14.4124081 2.3259550 9.4287313 14.4735886
3.3643969 8.5609869 15.1515584 9.1343367 2.2789030 0.1714759
9.5050539 2.9022016 0.7962154 8.3802098 1.9037922 0.6262466
13.7295181 3.1999413 2.4721241 14.6613789 3.3721401 2.6070872
13.5071604 3.6915439 1.6814814 12.9539310 8.2436838 17.5063058
12.9764887 9.0764549 17.0349087 13.8389464 7.8912986 17.4124746
2.8243967 20.6766217 19.7333959 3.0691318 19.7617767 19.8726628
3.5118228 21.1778933 20.1720347 14.2895332 17.8150959 13.1518412
14.5680525 18.2540197 13.9555853 13.8835801 17.0016774 13.4514814
10.1184444 21.7818869 15.2664240 9.9342577 22.5008461 14.6619367
10.4500205 22.2110909 16.0551402 8.2577851 15.7404555 2.8771256
7.3289233 15.9632219 2.8152969 8.4692596 15.3568592 2.0260297
7.3952144 16.7443023 14.9773414 8.2104353 16.3645447 14.6495750
7.6360849 17.6296215 15.2501474 23.6051205 18.7276782 15.6988900
24.1846406 19.4685545 15.8763460 23.8947494 18.0463536 16.3056381
5.3876361 21.0593020 0.5509870 6.2706028 21.1223110 0.1868010
4.9430298 21.8474449 0.2389164 3.7079609 19.4293579 14.3615784
3.1340101 19.2246919 15.0997682 4.3876915 19.9903582 14.7350447
3.1465082 4.3787804 8.1546453 2.4881360 3.6872076 8.0875268
2.8976419 5.0125043 7.4818217 19.3217860 11.6423434 4.3832144
18.7991995 10.9915516 4.8518352 20.1392779 11.6947375 4.8783849
1.1152996 14.9066010 11.6354529 1.6426345 15.1661154 12.3909673
0.6652718 15.7088097 11.3705604 17.2005290 14.2450762 4.4324711
17.1749127 14.0060344 5.3589886 17.6695702 13.5243316 4.0120434
10.3174798 14.0819708 13.7766392 9.5290446 13.8209860 13.3007308
10.5296701 14.9491197 13.4312990 20.7920578 4.0234661 14.9203168
21.6271449 4.4674762 14.7729518 20.4398844 3.8780494 14.0422168
10.4586965 18.7570933 5.3465343 10.5578511 19.6941961 5.1784906
11.0078044 18.5917785 6.1129437 13.8308888 6.4355662 20.9370326
13.8521645 6.7375890 21.8450863 12.9199283 6.5520074 20.6671727
10.7336013 0.3575081 17.0482541 11.6464950 0.4751629 17.3109598
10.2738667 1.0996907 17.4407348 11.7834282 6.6239107 11.5993886
10.8694631 6.4217293 11.3993332 11.7707049 7.5395316 11.8781507
10.4416259 5.0913980 19.3758253 10.3195184 4.3685824 19.9913406
11.0827051 4.7633167 18.7452604 7.7815731 8.6681420 16.6037516
7.8555294 7.7913672 16.9806181 8.2718419 8.6182585 15.7831543
21.0151696 10.2022096 14.7656037 21.6881412 10.7694686 14.3893613
20.5673832 9.8265272 14.0075919 1.7235163 23.2967122 2.7873547
1.5556941 23.9315039 2.0908585 2.6635892 23.1247507 2.7332781
18.0669794 7.4268663 12.0357541 17.1819859 7.4735250 11.6740341
18.3337611 8.3407932 12.1347348 5.8082302 12.1984311 2.1761681
6.3151610 12.8877534 2.6052227 5.9162373 12.3688208 1.2404685
6.6217200 11.9509691 15.3925011 6.8182220 11.3273969 14.6933755
7.4557972 12.3876031 15.5654109 21.3424394 22.8226356 3.5769385
21.4895721 22.8573245 2.6317503 21.1639748 21.8997838 3.7578442
23.4889938 11.0980895 20.3685792 22.6171624 11.1813096 19.9822939
23.9655937 10.5293758 19.7638899 3.0729993 12.7095466 1.7312542
3.9513028 12.8054936 2.0995055 3.1143210 13.1663647 0.8911104
18.9164439 21.2829753 2.1589119 19.3120803 20.8586392 2.9202545
19.3658074 20.8950260 1.4080460 6.9448907 6.9983388 14.0958043
7.3017977 6.2005569 13.7054283 6.0082209 6.9614538 13.9021010
9.1039836 22.3023120 7.5656116 9.4973290 21.8101151 6.8450192
9.0908876 23.2085199 7.2576382 16.3097937 18.2214613 11.1538932
16.9093933 18.8295881 11.5862054 15.5214806 18.2358842 11.6966508
4.3427434 6.7865226 12.6804146 3.9604524 6.2527694 11.9838567
3.5905112 7.1917942 13.1118465 5.6806978 3.4762792 16.6592479
5.8681040 3.3550736 17.5900648 5.4911145 4.4105230 16.5727690
19.4199581 1.4187821 2.3865447 18.7126042 1.3108164 3.0223321
19.1685534 0.8597868 1.6513223 12.3166729 11.5634347 15.0518256
13.2439483 11.5236171 15.2859339 11.9015645 12.0061710 15.7920292
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%FLAG MASS
%FORMAT(5E16.8)
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1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1
%FLAG NONBONDED_PARM_INDEX
%FORMAT(10I8)
1 -1 -1 3
%FLAG RESIDUE_LABEL
%FORMAT(20a4)
x25 WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
%FLAG RESIDUE_POINTER
%FORMAT(10I8)
0 1 4 7 10 13 16 19 22 25
28 31 34 37 40 43 46 49 52 55
58 61 64 67 70 73 76 79 82 85
88 91 94 97 100 103 106 109 112 115
118 121 124 127 130 133 136 139 142 145
148 151 154 157 160 163 166 169 172 175
178 181 184 187 190 193 196 199 202 205
208 211 214 217 220 223 226 229 232 235
238 241 244 247 250 253 256 259 262 265
268 271 274 277 280 283 286 289 292 295
298 301 304 307 310 313 316 319 322 325
328 331 334 337 340 343 346 349 352 355
358 361 364 367 370 373 376 379 382 385
388 391 394 397 400 403 406 409 412 415
418 421 424 427 430 433 436 439 442 445
448 451 454 457 460 463 466 469 472 475
478 481 484 487 490 493 496 499 502 505
508 511 514 517 520 523 526 529 532 535
538 541 544 547 550 553 556 559 562 565
568 571 574 577 580 583 586 589 592 595
598 601 604 607 610 613 616 619 622 625
628 631 634 637 640 643 646 649 652 655
658 661 664 667 670 673 676 679 682 685
688 691 694 697 700 703 706 709 712 715
718 721 724 727 730 733 736 739 742 745
748 751 754 757 760 763 766 769 772 775
778 781 784 787 790 793 796 799 802 805
808 811 814 817 820 823 826 829 832 835
838 841 844 847 850 853 856 859 862 865
868 871 874 877 880 883 886 889 892 895
898 901 904 907 910 913 916 919 922 925
928 931 934 937 940 943 946 949 952 955
958 961 964 967 970 973 976 979 982 985
988 991 994 997 1000 1003 1006 1009 1012 1015
1018 1021 1024 1027 1030 1033 1036 1039 1042 1045
1048 1051 1054 1057 1060 1063 1066 1069 1072 1075
1078 1081 1084 1087 1090 1093 1096 1099 1102 1105
1108 1111 1114 1117 1120 1123 1126 1129 1132 1135
1138 1141 1144 1147 1150 1153 1156 1159 1162 1165
1168 1171 1174 1177 1180 1183 1186 1189 1192 1195
1198 1201 1204 1207 1210 1213 1216 1219 1222 1225
1228 1231 1234 1237 1240 1243 1246 1249 1252 1255
1258 1261 1264 1267 1270 1273 1276 1279 1282 1285
1288 1291 1294 1297 1300 1303 1306 1309 1312 1315
1318 1321 1324 1327 1330 1333 1336 1339 1342 1345
1348 1351 1354 1357 1360 1363 1366 1369 1372 1375
%FLAG BOND_FORCE_CONSTANT
%FORMAT(5E16.8)
5.53000000E+02 5.53000000E+02
%FLAG BOND_EQUIL_VALUE
%FORMAT(5E16.8)
9.57200000E-01 1.51360000E+00
%FLAG ANGLE_FORCE_CONSTANT
%FORMAT(5E16.8)
%FLAG ANGLE_EQUIL_VALUE
%FORMAT(5E16.8)
%FLAG DIHEDRAL_FORCE_CONSTANT
%FORMAT(5E16.8)
%FLAG DIHEDRAL_PERIODICITY
%FORMAT(5E16.8)
%FLAG DIHEDRAL_PHASE
%FORMAT(5E16.8)
%FLAG SOLTY
%FORMAT(5E16.8)
0.00000000E+00 0.00000000E+00
%FLAG LENNARD_JONES_ACOEF
%FORMAT(5E16.8)
5.81935564E+05 0.00000000E+00 0.00000000E+00
%FLAG LENNARD_JONES_BCOEF
%FORMAT(5E16.8)
5.94825035E+02 0.00000000E+00 0.00000000E+00
%FLAG BONDS_INC_HYDROGEN
%FORMAT(10I8)
3 0 1 6 0 1 6 3 2 12
9 1 15 9 1 15 12 2 21 18
1 24 18 1 24 21 2 30 27 1
33 27 1 33 30 2 39 36 1 42
36 1 42 39 2 48 45 1 51 45
1 51 48 2 57 54 1 60 54 1
60 57 2 66 63 1 69 63 1 69
66 2 75 72 1 78 72 1 78 75
2 84 81 1 87 81 1 87 84 2
93 90 1 96 90 1 96 93 2 102
99 1 105 99 1 105 102 2 111 108
1 114 108 1 114 111 2 120 117 1
123 117 1 123 120 2 129 126 1 132
126 1 132 129 2 138 135 1 141 135
1 141 138 2 147 144 1 150 144 1
150 147 2 156 153 1 159 153 1 159
156 2 165 162 1 168 162 1 168 165
2 174 171 1 177 171 1 177 174 2
183 180 1 186 180 1 186 183 2 192
189 1 195 189 1 195 192 2 201 198
1 204 198 1 204 201 2 210 207 1
213 207 1 213 210 2 219 216 1 222
216 1 222 219 2 228 225 1 231 225
1 231 228 2 237 234 1 240 234 1
240 237 2 246 243 1 249 243 1 249
246 2 255 252 1 258 252 1 258 255
2 264 261 1 267 261 1 267 264 2
273 270 1 276 270 1 276 273 2 282
279 1 285 279 1 285 282 2 291 288
1 294 288 1 294 291 2 300 297 1
303 297 1 303 300 2 309 306 1 312
306 1 312 309 2 318 315 1 321 315
1 321 318 2 327 324 1 330 324 1
330 327 2 336 333 1 339 333 1 339
336 2 345 342 1 348 342 1 348 345
2 354 351 1 357 351 1 357 354 2
363 360 1 366 360 1 366 363 2 372
369 1 375 369 1 375 372 2 381 378
1 384 378 1 384 381 2 390 387 1
393 387 1 393 390 2 399 396 1 402
396 1 402 399 2 408 405 1 411 405
1 411 408 2 417 414 1 420 414 1
420 417 2 426 423 1 429 423 1 429
426 2 435 432 1 438 432 1 438 435
2 444 441 1 447 441 1 447 444 2
453 450 1 456 450 1 456 453 2 462
459 1 465 459 1 465 462 2 471 468
1 474 468 1 474 471 2 480 477 1
483 477 1 483 480 2 489 486 1 492
486 1 492 489 2 498 495 1 501 495
1 501 498 2 507 504 1 510 504 1
510 507 2 516 513 1 519 513 1 519
516 2 525 522 1 528 522 1 528 525
2 534 531 1 537 531 1 537 534 2
543 540 1 546 540 1 546 543 2 552
549 1 555 549 1 555 552 2 561 558
1 564 558 1 564 561 2 570 567 1
573 567 1 573 570 2 579 576 1 582
576 1 582 579 2 588 585 1 591 585
1 591 588 2 597 594 1 600 594 1
600 597 2 606 603 1 609 603 1 609
606 2 615 612 1 618 612 1 618 615
2 624 621 1 627 621 1 627 624 2
633 630 1 636 630 1 636 633 2 642
639 1 645 639 1 645 642 2 651 648
1 654 648 1 654 651 2 660 657 1
663 657 1 663 660 2 669 666 1 672
666 1 672 669 2 678 675 1 681 675
1 681 678 2 687 684 1 690 684 1
690 687 2 696 693 1 699 693 1 699
696 2 705 702 1 708 702 1 708 705
2 714 711 1 717 711 1 717 714 2
723 720 1 726 720 1 726 723 2 732
729 1 735 729 1 735 732 2 741 738
1 744 738 1 744 741 2 750 747 1
753 747 1 753 750 2 759 756 1 762
756 1 762 759 2 768 765 1 771 765
1 771 768 2 777 774 1 780 774 1
780 777 2 786 783 1 789 783 1 789
786 2 795 792 1 798 792 1 798 795
2 804 801 1 807 801 1 807 804 2
813 810 1 816 810 1 816 813 2 822
819 1 825 819 1 825 822 2 831 828
1 834 828 1 834 831 2 840 837 1
843 837 1 843 840 2 849 846 1 852
846 1 852 849 2 858 855 1 861 855
1 861 858 2 867 864 1 870 864 1
870 867 2 876 873 1 879 873 1 879
876 2 885 882 1 888 882 1 888 885
2 894 891 1 897 891 1 897 894 2
903 900 1 906 900 1 906 903 2 912
909 1 915 909 1 915 912 2 921 918
1 924 918 1 924 921 2 930 927 1
933 927 1 933 930 2 939 936 1 942
936 1 942 939 2 948 945 1 951 945
1 951 948 2 957 954 1 960 954 1
960 957 2 966 963 1 969 963 1 969
966 2 975 972 1 978 972 1 978 975
2 984 981 1 987 981 1 987 984 2
993 990 1 996 990 1 996 993 2 1002
999 1 1005 999 1 1005 1002 2 1011 1008
1 1014 1008 1 1014 1011 2 1020 1017 1
1023 1017 1 1023 1020 2 1029 1026 1 1032
1026 1 1032 1029 2 1038 1035 1 1041 1035
1 1041 1038 2 1047 1044 1 1050 1044 1
1050 1047 2 1056 1053 1 1059 1053 1 1059
1056 2 1065 1062 1 1068 1062 1 1068 1065
2 1074 1071 1 1077 1071 1 1077 1074 2
1083 1080 1 1086 1080 1 1086 1083 2 1092
1089 1 1095 1089 1 1095 1092 2 1101 1098
1 1104 1098 1 1104 1101 2 1110 1107 1
1113 1107 1 1113 1110 2 1119 1116 1 1122
1116 1 1122 1119 2 1128 1125 1 1131 1125
1 1131 1128 2 1137 1134 1 1140 1134 1
1140 1137 2 1146 1143 1 1149 1143 1 1149
1146 2 1155 1152 1 1158 1152 1 1158 1155
2 1164 1161 1 1167 1161 1 1167 1164 2
1173 1170 1 1176 1170 1 1176 1173 2 1182
1179 1 1185 1179 1 1185 1182 2 1191 1188
1 1194 1188 1 1194 1191 2 1200 1197 1
1203 1197 1 1203 1200 2 1209 1206 1 1212
1206 1 1212 1209 2 1218 1215 1 1221 1215
1 1221 1218 2 1227 1224 1 1230 1224 1
1230 1227 2 1236 1233 1 1239 1233 1 1239
1236 2 1245 1242 1 1248 1242 1 1248 1245
2 1254 1251 1 1257 1251 1 1257 1254 2
1263 1260 1 1266 1260 1 1266 1263 2 1272
1269 1 1275 1269 1 1275 1272 2 1281 1278
1 1284 1278 1 1284 1281 2 1290 1287 1
1293 1287 1 1293 1290 2 1299 1296 1 1302
1296 1 1302 1299 2 1308 1305 1 1311 1305
1 1311 1308 2 1317 1314 1 1320 1314 1
1320 1317 2 1326 1323 1 1329 1323 1 1329
1326 2 1335 1332 1 1338 1332 1 1338 1335
2 1344 1341 1 1347 1341 1 1347 1344 2
1353 1350 1 1356 1350 1 1356 1353 2 1362
1359 1 1365 1359 1 1365 1362 2 1371 1368
1 1374 1368 1 1374 1371 2 1380 1377 1
1383 1377 1 1383 1380 2 1389 1386 1 1392
1386 1 1392 1389 2 1398 1395 1 1401 1395
1 1401 1398 2 1407 1404 1 1410 1404 1
1410 1407 2 1416 1413 1 1419 1413 1 1419
1416 2 1425 1422 1 1428 1422 1 1428 1425
2 1434 1431 1 1437 1431 1 1437 1434 2
1443 1440 1 1446 1440 1 1446 1443 2 1452
1449 1 1455 1449 1 1455 1452 2 1461 1458
1 1464 1458 1 1464 1461 2 1470 1467 1
1473 1467 1 1473 1470 2 1479 1476 1 1482
1476 1 1482 1479 2 1488 1485 1 1491 1485
1 1491 1488 2 1497 1494 1 1500 1494 1
1500 1497 2 1506 1503 1 1509 1503 1 1509
1506 2 1515 1512 1 1518 1512 1 1518 1515
2 1524 1521 1 1527 1521 1 1527 1524 2
1533 1530 1 1536 1530 1 1536 1533 2 1542
1539 1 1545 1539 1 1545 1542 2 1551 1548
1 1554 1548 1 1554 1551 2 1560 1557 1
1563 1557 1 1563 1560 2 1569 1566 1 1572
1566 1 1572 1569 2 1578 1575 1 1581 1575
1 1581 1578 2 1587 1584 1 1590 1584 1
1590 1587 2 1596 1593 1 1599 1593 1 1599
1596 2 1605 1602 1 1608 1602 1 1608 1605
2 1614 1611 1 1617 1611 1 1617 1614 2
1623 1620 1 1626 1620 1 1626 1623 2 1632
1629 1 1635 1629 1 1635 1632 2 1641 1638
1 1644 1638 1 1644 1641 2 1650 1647 1
1653 1647 1 1653 1650 2 1659 1656 1 1662
1656 1 1662 1659 2 1668 1665 1 1671 1665
1 1671 1668 2 1677 1674 1 1680 1674 1
1680 1677 2 1686 1683 1 1689 1683 1 1689
1686 2 1695 1692 1 1698 1692 1 1698 1695
2 1704 1701 1 1707 1701 1 1707 1704 2
1713 1710 1 1716 1710 1 1716 1713 2 1722
1719 1 1725 1719 1 1725 1722 2 1731 1728
1 1734 1728 1 1734 1731 2 1740 1737 1
1743 1737 1 1743 1740 2 1749 1746 1 1752
1746 1 1752 1749 2 1758 1755 1 1761 1755
1 1761 1758 2 1767 1764 1 1770 1764 1
1770 1767 2 1776 1773 1 1779 1773 1 1779
1776 2 1785 1782 1 1788 1782 1 1788 1785
2 1794 1791 1 1797 1791 1 1797 1794 2
1803 1800 1 1806 1800 1 1806 1803 2 1812
1809 1 1815 1809 1 1815 1812 2 1821 1818
1 1824 1818 1 1824 1821 2 1830 1827 1
1833 1827 1 1833 1830 2 1839 1836 1 1842
1836 1 1842 1839 2 1848 1845 1 1851 1845
1 1851 1848 2 1857 1854 1 1860 1854 1
1860 1857 2 1866 1863 1 1869 1863 1 1869
1866 2 1875 1872 1 1878 1872 1 1878 1875
2 1884 1881 1 1887 1881 1 1887 1884 2
1893 1890 1 1896 1890 1 1896 1893 2 1902
1899 1 1905 1899 1 1905 1902 2 1911 1908
1 1914 1908 1 1914 1911 2 1920 1917 1
1923 1917 1 1923 1920 2 1929 1926 1 1932
1926 1 1932 1929 2 1938 1935 1 1941 1935
1 1941 1938 2 1947 1944 1 1950 1944 1
1950 1947 2 1956 1953 1 1959 1953 1 1959
1956 2 1965 1962 1 1968 1962 1 1968 1965
2 1974 1971 1 1977 1971 1 1977 1974 2
1983 1980 1 1986 1980 1 1986 1983 2 1992
1989 1 1995 1989 1 1995 1992 2 2001 1998
1 2004 1998 1 2004 2001 2 2010 2007 1
2013 2007 1 2013 2010 2 2019 2016 1 2022
2016 1 2022 2019 2 2028 2025 1 2031 2025
1 2031 2028 2 2037 2034 1 2040 2034 1
2040 2037 2 2046 2043 1 2049 2043 1 2049
2046 2 2055 2052 1 2058 2052 1 2058 2055
2 2064 2061 1 2067 2061 1 2067 2064 2
2073 2070 1 2076 2070 1 2076 2073 2 2082
2079 1 2085 2079 1 2085 2082 2 2091 2088
1 2094 2088 1 2094 2091 2 2100 2097 1
2103 2097 1 2103 2100 2 2109 2106 1 2112
2106 1 2112 2109 2 2118 2115 1 2121 2115
1 2121 2118 2 2127 2124 1 2130 2124 1
2130 2127 2 2136 2133 1 2139 2133 1 2139
2136 2 2145 2142 1 2148 2142 1 2148 2145
2 2154 2151 1 2157 2151 1 2157 2154 2
2163 2160 1 2166 2160 1 2166 2163 2 2172
2169 1 2175 2169 1 2175 2172 2 2181 2178
1 2184 2178 1 2184 2181 2 2190 2187 1
2193 2187 1 2193 2190 2 2199 2196 1 2202
2196 1 2202 2199 2 2208 2205 1 2211 2205
1 2211 2208 2 2217 2214 1 2220 2214 1
2220 2217 2 2226 2223 1 2229 2223 1 2229
2226 2 2235 2232 1 2238 2232 1 2238 2235
2 2244 2241 1 2247 2241 1 2247 2244 2
2253 2250 1 2256 2250 1 2256 2253 2 2262
2259 1 2265 2259 1 2265 2262 2 2271 2268
1 2274 2268 1 2274 2271 2 2280 2277 1
2283 2277 1 2283 2280 2 2289 2286 1 2292
2286 1 2292 2289 2 2298 2295 1 2301 2295
1 2301 2298 2 2307 2304 1 2310 2304 1
2310 2307 2 2316 2313 1 2319 2313 1 2319
2316 2 2325 2322 1 2328 2322 1 2328 2325
2 2334 2331 1 2337 2331 1 2337 2334 2
2343 2340 1 2346 2340 1 2346 2343 2 2352
2349 1 2355 2349 1 2355 2352 2 2361 2358
1 2364 2358 1 2364 2361 2 2370 2367 1
2373 2367 1 2373 2370 2 2379 2376 1 2382
2376 1 2382 2379 2 2388 2385 1 2391 2385
1 2391 2388 2 2397 2394 1 2400 2394 1
2400 2397 2 2406 2403 1 2409 2403 1 2409
2406 2 2415 2412 1 2418 2412 1 2418 2415
2 2424 2421 1 2427 2421 1 2427 2424 2
2433 2430 1 2436 2430 1 2436 2433 2 2442
2439 1 2445 2439 1 2445 2442 2 2451 2448
1 2454 2448 1 2454 2451 2 2460 2457 1
2463 2457 1 2463 2460 2 2469 2466 1 2472
2466 1 2472 2469 2 2478 2475 1 2481 2475
1 2481 2478 2 2487 2484 1 2490 2484 1
2490 2487 2 2496 2493 1 2499 2493 1 2499
2496 2 2505 2502 1 2508 2502 1 2508 2505
2 2514 2511 1 2517 2511 1 2517 2514 2
2523 2520 1 2526 2520 1 2526 2523 2 2532
2529 1 2535 2529 1 2535 2532 2 2541 2538
1 2544 2538 1 2544 2541 2 2550 2547 1
2553 2547 1 2553 2550 2 2559 2556 1 2562
2556 1 2562 2559 2 2568 2565 1 2571 2565
1 2571 2568 2 2577 2574 1 2580 2574 1
2580 2577 2 2586 2583 1 2589 2583 1 2589
2586 2 2595 2592 1 2598 2592 1 2598 2595
2 2604 2601 1 2607 2601 1 2607 2604 2
2613 2610 1 2616 2610 1 2616 2613 2 2622
2619 1 2625 2619 1 2625 2622 2 2631 2628
1 2634 2628 1 2634 2631 2 2640 2637 1
2643 2637 1 2643 2640 2 2649 2646 1 2652
2646 1 2652 2649 2 2658 2655 1 2661 2655
1 2661 2658 2 2667 2664 1 2670 2664 1
2670 2667 2 2676 2673 1 2679 2673 1 2679
2676 2 2685 2682 1 2688 2682 1 2688 2685
2 2694 2691 1 2697 2691 1 2697 2694 2
2703 2700 1 2706 2700 1 2706 2703 2 2712
2709 1 2715 2709 1 2715 2712 2 2721 2718
1 2724 2718 1 2724 2721 2 2730 2727 1
2733 2727 1 2733 2730 2 2739 2736 1 2742
2736 1 2742 2739 2 2748 2745 1 2751 2745
1 2751 2748 2 2757 2754 1 2760 2754 1
2760 2757 2 2766 2763 1 2769 2763 1 2769
2766 2 2775 2772 1 2778 2772 1 2778 2775
2 2784 2781 1 2787 2781 1 2787 2784 2
2793 2790 1 2796 2790 1 2796 2793 2 2802
2799 1 2805 2799 1 2805 2802 2 2811 2808
1 2814 2808 1 2814 2811 2 2820 2817 1
2823 2817 1 2823 2820 2 2829 2826 1 2832
2826 1 2832 2829 2 2838 2835 1 2841 2835
1 2841 2838 2 2847 2844 1 2850 2844 1
2850 2847 2 2856 2853 1 2859 2853 1 2859
2856 2 2865 2862 1 2868 2862 1 2868 2865
2 2874 2871 1 2877 2871 1 2877 2874 2
2883 2880 1 2886 2880 1 2886 2883 2 2892
2889 1 2895 2889 1 2895 2892 2 2901 2898
1 2904 2898 1 2904 2901 2 2910 2907 1
2913 2907 1 2913 2910 2 2919 2916 1 2922
2916 1 2922 2919 2 2928 2925 1 2931 2925
1 2931 2928 2 2937 2934 1 2940 2934 1
2940 2937 2 2946 2943 1 2949 2943 1 2949
2946 2 2955 2952 1 2958 2952 1 2958 2955
2 2964 2961 1 2967 2961 1 2967 2964 2
2973 2970 1 2976 2970 1 2976 2973 2 2982
2979 1 2985 2979 1 2985 2982 2 2991 2988
1 2994 2988 1 2994 2991 2 3000 2997 1
3003 2997 1 3003 3000 2 3009 3006 1 3012
3006 1 3012 3009 2 3018 3015 1 3021 3015
1 3021 3018 2 3027 3024 1 3030 3024 1
3030 3027 2 3036 3033 1 3039 3033 1 3039
3036 2 3045 3042 1 3048 3042 1 3048 3045
2 3054 3051 1 3057 3051 1 3057 3054 2
3063 3060 1 3066 3060 1 3066 3063 2 3072
3069 1 3075 3069 1 3075 3072 2 3081 3078
1 3084 3078 1 3084 3081 2 3090 3087 1
3093 3087 1 3093 3090 2 3099 3096 1 3102
3096 1 3102 3099 2 3108 3105 1 3111 3105
1 3111 3108 2 3117 3114 1 3120 3114 1
3120 3117 2 3126 3123 1 3129 3123 1 3129
3126 2 3135 3132 1 3138 3132 1 3138 3135
2 3144 3141 1 3147 3141 1 3147 3144 2
3153 3150 1 3156 3150 1 3156 3153 2 3162
3159 1 3165 3159 1 3165 3162 2 3171 3168
1 3174 3168 1 3174 3171 2 3180 3177 1
3183 3177 1 3183 3180 2 3189 3186 1 3192
3186 1 3192 3189 2 3198 3195 1 3201 3195
1 3201 3198 2 3207 3204 1 3210 3204 1
3210 3207 2 3216 3213 1 3219 3213 1 3219
3216 2 3225 3222 1 3228 3222 1 3228 3225
2 3234 3231 1 3237 3231 1 3237 3234 2
3243 3240 1 3246 3240 1 3246 3243 2 3252
3249 1 3255 3249 1 3255 3252 2 3261 3258
1 3264 3258 1 3264 3261 2 3270 3267 1
3273 3267 1 3273 3270 2 3279 3276 1 3282
3276 1 3282 3279 2 3288 3285 1 3291 3285
1 3291 3288 2 3297 3294 1 3300 3294 1
3300 3297 2 3306 3303 1 3309 3303 1 3309
3306 2 3315 3312 1 3318 3312 1 3318 3315
2 3324 3321 1 3327 3321 1 3327 3324 2
3333 3330 1 3336 3330 1 3336 3333 2 3342
3339 1 3345 3339 1 3345 3342 2 3351 3348
1 3354 3348 1 3354 3351 2 3360 3357 1
3363 3357 1 3363 3360 2 3369 3366 1 3372
3366 1 3372 3369 2 3378 3375 1 3381 3375
1 3381 3378 2 3387 3384 1 3390 3384 1
3390 3387 2 3396 3393 1 3399 3393 1 3399
3396 2 3405 3402 1 3408 3402 1 3408 3405
2 3414 3411 1 3417 3411 1 3417 3414 2
3423 3420 1 3426 3420 1 3426 3423 2 3432
3429 1 3435 3429 1 3435 3432 2 3441 3438
1 3444 3438 1 3444 3441 2 3450 3447 1
3453 3447 1 3453 3450 2 3459 3456 1 3462
3456 1 3462 3459 2 3468 3465 1 3471 3465
1 3471 3468 2 3477 3474 1 3480 3474 1
3480 3477 2 3486 3483 1 3489 3483 1 3489
3486 2 3495 3492 1 3498 3492 1 3498 3495
2 3504 3501 1 3507 3501 1 3507 3504 2
3513 3510 1 3516 3510 1 3516 3513 2 3522
3519 1 3525 3519 1 3525 3522 2 3531 3528
1 3534 3528 1 3534 3531 2 3540 3537 1
3543 3537 1 3543 3540 2 3549 3546 1 3552
3546 1 3552 3549 2 3558 3555 1 3561 3555
1 3561 3558 2 3567 3564 1 3570 3564 1
3570 3567 2 3576 3573 1 3579 3573 1 3579
3576 2 3585 3582 1 3588 3582 1 3588 3585
2 3594 3591 1 3597 3591 1 3597 3594 2
3603 3600 1 3606 3600 1 3606 3603 2 3612
3609 1 3615 3609 1 3615 3612 2 3621 3618
1 3624 3618 1 3624 3621 2 3630 3627 1
3633 3627 1 3633 3630 2 3639 3636 1 3642
3636 1 3642 3639 2 3648 3645 1 3651 3645
1 3651 3648 2 3657 3654 1 3660 3654 1
3660 3657 2 3666 3663 1 3669 3663 1 3669
3666 2 3675 3672 1 3678 3672 1 3678 3675
2 3684 3681 1 3687 3681 1 3687 3684 2
3693 3690 1 3696 3690 1 3696 3693 2 3702
3699 1 3705 3699 1 3705 3702 2 3711 3708
1 3714 3708 1 3714 3711 2 3720 3717 1
3723 3717 1 3723 3720 2 3729 3726 1 3732
3726 1 3732 3729 2 3738 3735 1 3741 3735
1 3741 3738 2 3747 3744 1 3750 3744 1
3750 3747 2 3756 3753 1 3759 3753 1 3759
3756 2 3765 3762 1 3768 3762 1 3768 3765
2 3774 3771 1 3777 3771 1 3777 3774 2
3783 3780 1 3786 3780 1 3786 3783 2 3792
3789 1 3795 3789 1 3795 3792 2 3801 3798
1 3804 3798 1 3804 3801 2 3810 3807 1
3813 3807 1 3813 3810 2 3819 3816 1 3822
3816 1 3822 3819 2 3828 3825 1 3831 3825
1 3831 3828 2 3837 3834 1 3840 3834 1
3840 3837 2 3846 3843 1 3849 3843 1 3849
3846 2 3855 3852 1 3858 3852 1 3858 3855
2 3864 3861 1 3867 3861 1 3867 3864 2
3873 3870 1 3876 3870 1 3876 3873 2 3882
3879 1 3885 3879 1 3885 3882 2 3891 3888
1 3894 3888 1 3894 3891 2 3900 3897 1
3903 3897 1 3903 3900 2 3909 3906 1 3912
3906 1 3912 3909 2 3918 3915 1 3921 3915
1 3921 3918 2 3927 3924 1 3930 3924 1
3930 3927 2 3936 3933 1 3939 3933 1 3939
3936 2 3945 3942 1 3948 3942 1 3948 3945
2 3954 3951 1 3957 3951 1 3957 3954 2
3963 3960 1 3966 3960 1 3966 3963 2 3972
3969 1 3975 3969 1 3975 3972 2 3981 3978
1 3984 3978 1 3984 3981 2 3990 3987 1
3993 3987 1 3993 3990 2 3999 3996 1 4002
3996 1 4002 3999 2 4008 4005 1 4011 4005
1 4011 4008 2 4017 4014 1 4020 4014 1
4020 4017 2 4026 4023 1 4029 4023 1 4029
4026 2 4035 4032 1 4038 4032 1 4038 4035
2 4044 4041 1 4047 4041 1 4047 4044 2
4053 4050 1 4056 4050 1 4056 4053 2 4062
4059 1 4065 4059 1 4065 4062 2 4071 4068
1 4074 4068 1 4074 4071 2 4080 4077 1
4083 4077 1 4083 4080 2 4089 4086 1 4092
4086 1 4092 4089 2 4098 4095 1 4101 4095
1 4101 4098 2 4107 4104 1 4110 4104 1
4110 4107 2 4116 4113 1 4119 4113 1 4119
4116 2 4125 4122 1 4128 4122 1 4128 4125
2
%FLAG BONDS_WITHOUT_HYDROGEN
%FORMAT(10I8)
%FLAG ANGLES_INC_HYDROGEN
%FORMAT(10I8)
%FLAG ANGLES_WITHOUT_HYDROGEN
%FORMAT(10I8)
%FLAG DIHEDRALS_INC_HYDROGEN
%FORMAT(10I8)
%FLAG DIHEDRALS_WITHOUT_HYDROGEN
%FORMAT(10I8)
%FLAG EXCLUDED_ATOMS_LIST
%FORMAT(10I8)
2 3 3 0 5 6 6 0 8 9
9 0 11 12 12 0 14 15 15 0
17 18 18 0 20 21 21 0 23 24
24 0 26 27 27 0 29 30 30 0
32 33 33 0 35 36 36 0 38 39
39 0 41 42 42 0 44 45 45 0
47 48 48 0 50 51 51 0 53 54
54 0 56 57 57 0 59 60 60 0
62 63 63 0 65 66 66 0 68 69
69 0 71 72 72 0 74 75 75 0
77 78 78 0 80 81 81 0 83 84
84 0 86 87 87 0 89 90 90 0
92 93 93 0 95 96 96 0 98 99
99 0 101 102 102 0 104 105 105 0
107 108 108 0 110 111 111 0 113 114
114 0 116 117 117 0 119 120 120 0
122 123 123 0 125 126 126 0 128 129
129 0 131 132 132 0 134 135 135 0
137 138 138 0 140 141 141 0 143 144
144 0 146 147 147 0 149 150 150 0
152 153 153 0 155 156 156 0 158 159
159 0 161 162 162 0 164 165 165 0
167 168 168 0 170 171 171 0 173 174
174 0 176 177 177 0 179 180 180 0
182 183 183 0 185 186 186 0 188 189
189 0 191 192 192 0 194 195 195 0
197 198 198 0 200 201 201 0 203 204
204 0 206 207 207 0 209 210 210 0
212 213 213 0 215 216 216 0 218 219
219 0 221 222 222 0 224 225 225 0
227 228 228 0 230 231 231 0 233 234
234 0 236 237 237 0 239 240 240 0
242 243 243 0 245 246 246 0 248 249
249 0 251 252 252 0 254 255 255 0
257 258 258 0 260 261 261 0 263 264
264 0 266 267 267 0 269 270 270 0
272 273 273 0 275 276 276 0 278 279
279 0 281 282 282 0 284 285 285 0
287 288 288 0 290 291 291 0 293 294
294 0 296 297 297 0 299 300 300 0
302 303 303 0 305 306 306 0 308 309
309 0 311 312 312 0 314 315 315 0
317 318 318 0 320 321 321 0 323 324
324 0 326 327 327 0 329 330 330 0
332 333 333 0 335 336 336 0 338 339
339 0 341 342 342 0 344 345 345 0
347 348 348 0 350 351 351 0 353 354
354 0 356 357 357 0 359 360 360 0
362 363 363 0 365 366 366 0 368 369
369 0 371 372 372 0 374 375 375 0
377 378 378 0 380 381 381 0 383 384
384 0 386 387 387 0 389 390 390 0
392 393 393 0 395 396 396 0 398 399
399 0 401 402 402 0 404 405 405 0
407 408 408 0 410 411 411 0 413 414
414 0 416 417 417 0 419 420 420 0
422 423 423 0 425 426 426 0 428 429
429 0 431 432 432 0 434 435 435 0
437 438 438 0 440 441 441 0 443 444
444 0 446 447 447 0 449 450 450 0
452 453 453 0 455 456 456 0 458 459
459 0 461 462 462 0 464 465 465 0
467 468 468 0 470 471 471 0 473 474
474 0 476 477 477 0 479 480 480 0
482 483 483 0 485 486 486 0 488 489
489 0 491 492 492 0 494 495 495 0
497 498 498 0 500 501 501 0 503 504
504 0 506 507 507 0 509 510 510 0
512 513 513 0 515 516 516 0 518 519
519 0 521 522 522 0 524 525 525 0
527 528 528 0 530 531 531 0 533 534
534 0 536 537 537 0 539 540 540 0
542 543 543 0 545 546 546 0 548 549
549 0 551 552 552 0 554 555 555 0
557 558 558 0 560 561 561 0 563 564
564 0 566 567 567 0 569 570 570 0
572 573 573 0 575 576 576 0 578 579
579 0 581 582 582 0 584 585 585 0
587 588 588 0 590 591 591 0 593 594
594 0 596 597 597 0 599 600 600 0
602 603 603 0 605 606 606 0 608 609
609 0 611 612 612 0 614 615 615 0
617 618 618 0 620 621 621 0 623 624
624 0 626 627 627 0 629 630 630 0
632 633 633 0 635 636 636 0 638 639
639 0 641 642 642 0 644 645 645 0
647 648 648 0 650 651 651 0 653 654
654 0 656 657 657 0 659 660 660 0
662 663 663 0 665 666 666 0 668 669
669 0 671 672 672 0 674 675 675 0
677 678 678 0 680 681 681 0 683 684
684 0 686 687 687 0 689 690 690 0
692 693 693 0 695 696 696 0 698 699
699 0 701 702 702 0 704 705 705 0
707 708 708 0 710 711 711 0 713 714
714 0 716 717 717 0 719 720 720 0
722 723 723 0 725 726 726 0 728 729
729 0 731 732 732 0 734 735 735 0
737 738 738 0 740 741 741 0 743 744
744 0 746 747 747 0 749 750 750 0
752 753 753 0 755 756 756 0 758 759
759 0 761 762 762 0 764 765 765 0
767 768 768 0 770 771 771 0 773 774
774 0 776 777 777 0 779 780 780 0
782 783 783 0 785 786 786 0 788 789
789 0 791 792 792 0 794 795 795 0
797 798 798 0 800 801 801 0 803 804
804 0 806 807 807 0 809 810 810 0
812 813 813 0 815 816 816 0 818 819
819 0 821 822 822 0 824 825 825 0
827 828 828 0 830 831 831 0 833 834
834 0 836 837 837 0 839 840 840 0
842 843 843 0 845 846 846 0 848 849
849 0 851 852 852 0 854 855 855 0
857 858 858 0 860 861 861 0 863 864
864 0 866 867 867 0 869 870 870 0
872 873 873 0 875 876 876 0 878 879
879 0 881 882 882 0 884 885 885 0
887 888 888 0 890 891 891 0 893 894
894 0 896 897 897 0 899 900 900 0
902 903 903 0 905 906 906 0 908 909
909 0 911 912 912 0 914 915 915 0
917 918 918 0 920 921 921 0 923 924
924 0 926 927 927 0 929 930 930 0
932 933 933 0 935 936 936 0 938 939
939 0 941 942 942 0 944 945 945 0
947 948 948 0 950 951 951 0 953 954
954 0 956 957 957 0 959 960 960 0
962 963 963 0 965 966 966 0 968 969
969 0 971 972 972 0 974 975 975 0
977 978 978 0 980 981 981 0 983 984
984 0 986 987 987 0 989 990 990 0
992 993 993 0 995 996 996 0 998 999
999 0 1001 1002 1002 0 1004 1005 1005 0
1007 1008 1008 0 1010 1011 1011 0 1013 1014
1014 0 1016 1017 1017 0 1019 1020 1020 0
1022 1023 1023 0 1025 1026 1026 0 1028 1029
1029 0 1031 1032 1032 0 1034 1035 1035 0
1037 1038 1038 0 1040 1041 1041 0 1043 1044
1044 0 1046 1047 1047 0 1049 1050 1050 0
1052 1053 1053 0 1055 1056 1056 0 1058 1059
1059 0 1061 1062 1062 0 1064 1065 1065 0
1067 1068 1068 0 1070 1071 1071 0 1073 1074
1074 0 1076 1077 1077 0 1079 1080 1080 0
1082 1083 1083 0 1085 1086 1086 0 1088 1089
1089 0 1091 1092 1092 0 1094 1095 1095 0
1097 1098 1098 0 1100 1101 1101 0 1103 1104
1104 0 1106 1107 1107 0 1109 1110 1110 0
1112 1113 1113 0 1115 1116 1116 0 1118 1119
1119 0 1121 1122 1122 0 1124 1125 1125 0
1127 1128 1128 0 1130 1131 1131 0 1133 1134
1134 0 1136 1137 1137 0 1139 1140 1140 0
1142 1143 1143 0 1145 1146 1146 0 1148 1149
1149 0 1151 1152 1152 0 1154 1155 1155 0
1157 1158 1158 0 1160 1161 1161 0 1163 1164
1164 0 1166 1167 1167 0 1169 1170 1170 0
1172 1173 1173 0 1175 1176 1176 0 1178 1179
1179 0 1181 1182 1182 0 1184 1185 1185 0
1187 1188 1188 0 1190 1191 1191 0 1193 1194
1194 0 1196 1197 1197 0 1199 1200 1200 0
1202 1203 1203 0 1205 1206 1206 0 1208 1209
1209 0 1211 1212 1212 0 1214 1215 1215 0
1217 1218 1218 0 1220 1221 1221 0 1223 1224
1224 0 1226 1227 1227 0 1229 1230 1230 0
1232 1233 1233 0 1235 1236 1236 0 1238 1239
1239 0 1241 1242 1242 0 1244 1245 1245 0
1247 1248 1248 0 1250 1251 1251 0 1253 1254
1254 0 1256 1257 1257 0 1259 1260 1260 0
1262 1263 1263 0 1265 1266 1266 0 1268 1269
1269 0 1271 1272 1272 0 1274 1275 1275 0
1277 1278 1278 0 1280 1281 1281 0 1283 1284
1284 0 1286 1287 1287 0 1289 1290 1290 0
1292 1293 1293 0 1295 1296 1296 0 1298 1299
1299 0 1301 1302 1302 0 1304 1305 1305 0
1307 1308 1308 0 1310 1311 1311 0 1313 1314
1314 0 1316 1317 1317 0 1319 1320 1320 0
1322 1323 1323 0 1325 1326 1326 0 1328 1329
1329 0 1331 1332 1332 0 1334 1335 1335 0
1337 1338 1338 0 1340 1341 1341 0 1343 1344
1344 0 1346 1347 1347 0 1349 1350 1350 0
1352 1353 1353 0 1355 1356 1356 0 1358 1359
1359 0 1361 1362 1362 0 1364 1365 1365 0
1367 1368 1368 0 1370 1371 1371 0 1373 1374
1374 0 1376 1377 1377 0
%FLAG HBOND_ACOEF
%FORMAT(5E16.8)
0.00000000E+00
%FLAG HBOND_BCOEF
%FORMAT(5E16.8)
0.00000000E+00
%FLAG HBCUT
%FORMAT(5E16.8)
0.00000000E+00
%FLAG AMBER_ATOM_TYPE
%FORMAT(20a4)
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
%FLAG TREE_CHAIN_CLASSIFICATION
%FORMAT(20a4)
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
%FLAG JOIN_ARRAY
%FORMAT(10I8)
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0
%FLAG IROTAT
%FORMAT(10I8)
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0
%FLAG SOLVENT_POINTERS
%FORMAT(3I8)
1 459 1
%FLAG ATOMS_PER_MOLECULE
%FORMAT(10I8)
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3
%FLAG BOX_DIMENSIONS
%FORMAT(5E16.8)
9.00000000E+01 2.41370727E+01 2.41370727E+01 2.41370727E+01
%FLAG RADIUS_SET
%FORMAT(1a80)
modified Bondi radii (mbondi)
%FLAG RADII
%FORMAT(5E16.8)
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
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8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01
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Received on Sun Feb 25 2007 - 06:07:33 PST
