Hi Ross,
My AMBER version is a fully-patched 10 and all serial and parallel test
cases pass. I use sander.MPI to run my processes. I am seeing the
restart file written at the end of the simulation (in this case,
minimization) but not during the simulation and no file is created
before the end.
Before the files, I also produced another question... I was trying to
run a xmin (TNCG) on my system (~20000 atoms, 647 residue protein others
TIP3) but it crashes (core-dumped segmentation fault). Is this system
too big for non-linear optimization?
Thanks,
Cihan
Input
Min - All
&cntrl
imin=1, ntmin=2, maxcyc=50000,
ntpr=50, ntwr=50,
ntr=0,
&end
Submission Script (SGE)
#!/bin/bash
#$ -V
#$ -cwd
#$ -S /bin/bash
#$ -m e
#$ -pe single 8
#$ -o /home/aydinc/JobOutput/1CU1-New/v78a.1/$JOB_ID.min.4.sge -j y
#$ -M cihan.aydin.umassmed.edu
cp
-fv /home/aydinc/nearline/Trajectory/1CU1-New/v78a.1/min.3.rst /home/aydinc/scratch/Trajectory/1CU1-New/v78a.1
/opt/SUNWhpc/HPC8.1/gnu/bin/mpirun -np
8 /share/bin/amber/amber10/exe/sander.MPI -O \
-i /home/aydinc/JobInput/1CU1-New/v78a.1/min.4.in \
-o /home/aydinc/JobOutput/1CU1-New/v78a.1/$JOB_ID.min.4.out \
-p /home/aydinc/JobInput/1CU1-New/v78a.1/v78a.1.top \
-c /home/aydinc/scratch/Trajectory/1CU1-New/v78a.1/min.3.rst \
-ref /home/aydinc/scratch/Trajectory/1CU1-New/v78a.1/min.3.rst \
-r /home/aydinc/scratch/Trajectory/1CU1-New/v78a.1/min.4.rst
if grep
wallclock /home/aydinc/JobOutput/1CU1-New/v78a.1/$JOB_ID.min.4.out; then
echo "/home/aydinc/JobOutput/1CU1-New/v78a.1/$JOB_ID.min.4 is
completed!!!"
else
echo "/home/aydinc/JobOutput/1CU1-New/v78a.1/$JOB_ID.min.4 IS NOT
completed..."
exit 1
fi
cp
-fv /home/aydinc/scratch/Trajectory/1CU1-New/v78a.1/min.4.rst /home/aydinc/nearline/Trajectory/1CU1-New/v78a.1
ssh -o StrictHostKeyChecking=no aydinc.hpcc01
"source /etc/profile ; /sge/bin/lx24-amd64/qsub /home/aydinc/JobInput/1CU1-New/v78a.1/min.nl.sh"
I attached the output because it was too much...
On Wed, 2010-01-13 at 13:34 -0800, Ross Walker wrote:
> Hi Cihan,
>
> > Greetings AMBER community,
> >
> > I have a problem with AMBER. It fails to write the restart file every
> > ntwr steps. I have tested this on our cluster with two different
> > compilations using different compilers (gnu compilers and intel
> > compilers) which failed to write restart files.
> >
> > Do you know what may have caused this? If the problem is not clear what
> > should i provide in the next mail?
>
> When you say AMBER what exactly do you mean? Version 10? Do you mean sander or pmemd and I assume you mean running in parallel?
>
> It would be useful to have more information including what your input file, job submission script and output file look like. Are you seeing no file written at all? Or the file created by of zero bytes? Also when the job runs to completion do you get a restart file?
>
> One problem that might occur could be the way the file system is setup on your cluster. It is possible that the information is not being flushed to disk so while sander/pmemd is writing the restart file it simply isn't being flushed from the disk cache. However, when a job runs successfully and the final restart file gets closed you should see the final restart file. If you are not then there is something more complex at play.
>
> Do the test cases pass? (in parallel?)
>
> All the best
> Ross
>
>
> /\
> \/
> |\oss Walker
>
> | Assistant Research Professor |
> | San Diego Supercomputer Center |
> | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
> | http://www.rosswalker.co.uk | http://www.wmd-lab.org/ |
>
> Note: Electronic Mail is not secure, has no guarantee of delivery, may not be read every day, and should not be used for urgent or sensitive issues.
>
>
>
>
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
-------------------------------------------------------
Amber 10 SANDER 2008
-------------------------------------------------------
| Run on 01/13/2010 at 12:11:38
[-O]verwriting output
File Assignments:
| MDIN: /home/aydinc/JobInput/1CU1-New/v78a.1/min.4.in
| MDOUT: /home/aydinc/JobOutput/1CU1-New/v78a.1/273149.min.4.out
|INPCRD: /home/aydinc/scratch/Trajectory/1CU1-New/v78a.1/min.3.rst
| PARM: /home/aydinc/JobInput/1CU1-New/v78a.1/v78a.1.top
|RESTRT: /home/aydinc/scratch/Trajectory/1CU1-New/v78a.1/min.4.rst
| REFC: /home/aydinc/scratch/Trajectory/1CU1-New/v78a.1/min.3.rst
| MDVEL: mdvel
| MDEN: mden
| MDCRD: mdcrd
|MDINFO: mdinfo
|INPDIP: inpdip
|RSTDIP: rstdip
|INPTRA: inptraj
|
Here is the input file:
Min - All
&cntrl
imin=1, ntmin=2, maxcyc=50000,
ntpr=100, ntwr=50,
ntr=0,
&end
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags: MPI
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 = 41.072
| New format PARM file being parsed.
| Version = 1.000 Date = 01/12/10 Time = 15:23:47
NATOM = 69582 NTYPES = 19 NBONH = 64618 MBONA = 4925
NTHETH = 10820 MTHETA = 6742 NPHIH = 20707 MPHIA = 17072
NHPARM = 0 NPARM = 0 NNB = 132919 NRES = 20743
NBONA = 4925 NTHETA = 6742 NPHIA = 17072 NUMBND = 45
NUMANG = 92 NPTRA = 45 NATYP = 34 NPHB = 1
IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0
NCOPY = 0
| Memory Use Allocated
| Real 4469317
| Hollerith 438237
| Integer 2249553
| Max Pairs 2899250
| nblistReal 834984
| nblist Int 2595089
| Total 73401 kbytes
| Duplicated 0 dihedrals
| Duplicated 0 dihedrals
BOX TYPE: TRUNCATED OCTAHEDRON
--------------------------------------------------------------------------------
2. CONTROL DATA FOR THE RUN
--------------------------------------------------------------------------------
General flags:
imin = 1, nmropt = 0
Nature and format of input:
ntx = 1, irest = 0, ntrx = 1
Nature and format of output:
ntxo = 1, ntpr = 100, ntrx = 1, ntwr = 50
iwrap = 0, ntwx = 0, ntwv = 0, ntwe = 0
ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0
Potential function:
ntf = 1, ntb = 1, igb = 0, nsnb = 25
ipol = 0, gbsa = 0, iesp = 0
dielc = 1.00000, cut = 8.00000, intdiel = 1.00000
scnb = 2.00000, scee = 1.20000
Frozen or restrained atoms:
ibelly = 0, ntr = 0
Energy minimization:
maxcyc = 50000, ncyc = 10, ntmin = 2
dx0 = 0.01000, drms = 0.00010
Ewald parameters:
verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1
vdwmeth = 1, eedmeth = 1, netfrc = 0
Box X = 100.605 Box Y = 100.605 Box Z = 100.605
Alpha = 109.471 Beta = 109.471 Gamma = 109.471
NFFT1 = 100 NFFT2 = 100 NFFT3 = 100
Cutoff= 8.000 Tol =0.100E-04
Ewald Coefficient = 0.34864
Interpolation order = 4
| MPI Timing options:
| profile_mpi = 0
--------------------------------------------------------------------------------
3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------
begin time read from input coords = 0.000 ps
Number of triangulated 3-point waters found: 19945
| Atom division among processors:
| 0 8714 17394 26091 34788 43485 52182 60879
| 69582
Sum of charges from parm topology file = -0.00000034
Forcing neutrality...
| Running AMBER/MPI version on 8 nodes
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
---------------------------------------------------
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 = 1593963
| TOTAL SIZE OF NONBOND LIST = 12944811
NSTEP ENERGY RMS GMAX NAME NUMBER
1 -2.8638E+05 1.3879E-01 1.6627E+01 D4 9596
BOND = 20226.8707 ANGLE = 1292.7519 DIHED = 5920.4781
VDWAALS = 46237.6931 EEL = -387247.2828 HBOND = 0.0000
1-4 VDW = 2007.7354 1-4 EEL = 25179.7324 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
100 -2.8643E+05 6.3103E-02 4.2789E+00 D4 9596
BOND = 20233.6703 ANGLE = 1289.3134 DIHED = 5919.8430
VDWAALS = 46245.8578 EEL = -387256.0871 HBOND = 0.0000
1-4 VDW = 1999.1329 1-4 EEL = 25142.4649 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
200 -2.8645E+05 5.4530E-02 3.3398E+00 D4 9596
BOND = 20237.6400 ANGLE = 1289.5031 DIHED = 5917.8827
VDWAALS = 46255.9430 EEL = -387274.2611 HBOND = 0.0000
1-4 VDW = 1994.5408 1-4 EEL = 25125.9254 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
300 -2.8647E+05 4.9926E-02 2.9441E+00 D4 9596
BOND = 20241.4919 ANGLE = 1289.8933 DIHED = 5915.7617
VDWAALS = 46265.8259 EEL = -387294.4309 HBOND = 0.0000
1-4 VDW = 1991.4246 1-4 EEL = 25115.3708 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
400 -2.8649E+05 1.9235E-01 3.9118E+01 D4 9596
BOND = 20247.0294 ANGLE = 1290.2564 DIHED = 5913.6626
VDWAALS = 46275.5611 EEL = -387316.1365 HBOND = 0.0000
1-4 VDW = 1989.0067 1-4 EEL = 25107.3685 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
500 -2.8651E+05 1.6385E-01 3.3055E+01 D4 9596
BOND = 20245.9848 ANGLE = 1291.0137 DIHED = 5911.6781
VDWAALS = 46284.0402 EEL = -387331.2331 HBOND = 0.0000
1-4 VDW = 1987.0531 1-4 EEL = 25100.9943 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
600 -2.8653E+05 1.4106E-01 2.8347E+01 D4 9596
BOND = 20251.4339 ANGLE = 1291.2817 DIHED = 5909.7752
VDWAALS = 46292.9553 EEL = -387352.6396 HBOND = 0.0000
1-4 VDW = 1985.3871 1-4 EEL = 25095.5690 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
700 -2.8654E+05 1.1780E-01 2.3227E+01 D4 9596
BOND = 20251.0974 ANGLE = 1291.9512 DIHED = 5907.9587
VDWAALS = 46300.7470 EEL = -387367.4294 HBOND = 0.0000
1-4 VDW = 1983.9353 1-4 EEL = 25090.8674 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
800 -2.8655E+05 9.8188E-02 1.8994E+01 D4 9596
BOND = 20255.2290 ANGLE = 1292.2374 DIHED = 5906.2487
VDWAALS = 46308.6127 EEL = -387385.9811 HBOND = 0.0000
1-4 VDW = 1982.6669 1-4 EEL = 25086.7437 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
900 -2.8657E+05 5.1144E-02 7.1519E+00 D4 9596
BOND = 20255.8450 ANGLE = 1292.7619 DIHED = 5904.5848
VDWAALS = 46315.7829 EEL = -387400.6716 HBOND = 0.0000
1-4 VDW = 1981.5039 1-4 EEL = 25082.9678 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1000 -2.8658E+05 6.5655E-02 1.1440E+01 D4 9596
BOND = 20258.7108 ANGLE = 1293.0927 DIHED = 5902.9622
VDWAALS = 46322.9787 EEL = -387417.4171 HBOND = 0.0000
1-4 VDW = 1980.4270 1-4 EEL = 25079.4653 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1100 -2.8659E+05 1.5854E-01 3.2636E+01 D4 9596
BOND = 20261.9124 ANGLE = 1293.3932 DIHED = 5901.4249
VDWAALS = 46329.7698 EEL = -387433.5053 HBOND = 0.0000
1-4 VDW = 1979.4492 1-4 EEL = 25076.2863 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1200 -2.8660E+05 4.0714E-02 3.9286E+00 D4 9596
BOND = 20261.8726 ANGLE = 1293.8614 DIHED = 5899.9137
VDWAALS = 46336.1099 EEL = -387446.9348 HBOND = 0.0000
1-4 VDW = 1978.5236 1-4 EEL = 25073.2831 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1300 -2.8661E+05 1.1541E-01 2.3304E+01 D4 9596
BOND = 20264.7198 ANGLE = 1294.1324 DIHED = 5898.4361
VDWAALS = 46342.6030 EEL = -387462.6610 HBOND = 0.0000
1-4 VDW = 1977.6488 1-4 EEL = 25070.4388 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1400 -2.8663E+05 6.0787E-02 1.0423E+01 D4 9596
BOND = 20264.5413 ANGLE = 1294.5772 DIHED = 5897.0403
VDWAALS = 46348.4106 EEL = -387475.0958 HBOND = 0.0000
1-4 VDW = 1976.8446 1-4 EEL = 25067.8347 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1500 -2.8664E+05 4.6236E-02 6.4400E+00 D4 9596
BOND = 20266.9048 ANGLE = 1294.8176 DIHED = 5895.6775
VDWAALS = 46354.3968 EEL = -387489.8915 HBOND = 0.0000
1-4 VDW = 1976.0779 1-4 EEL = 25065.3572 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1600 -2.8665E+05 3.6791E-02 2.4197E+00 D4 9596
BOND = 20268.0170 ANGLE = 1295.1439 DIHED = 5894.3615
VDWAALS = 46359.9369 EEL = -387503.1109 HBOND = 0.0000
1-4 VDW = 1975.3544 1-4 EEL = 25063.0335 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1700 -2.8666E+05 4.5037E-02 6.2065E+00 D4 9596
BOND = 20269.9434 ANGLE = 1295.3853 DIHED = 5893.0730
VDWAALS = 46365.5439 EEL = -387517.2622 HBOND = 0.0000
1-4 VDW = 1974.6589 1-4 EEL = 25060.8083 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1800 -2.8667E+05 1.3018E-01 2.6990E+01 D4 9596
BOND = 20272.6421 ANGLE = 1295.5682 DIHED = 5891.8375
VDWAALS = 46371.1909 EEL = -387531.8092 HBOND = 0.0000
1-4 VDW = 1974.0042 1-4 EEL = 25058.7260 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1900 -2.8668E+05 1.1141E-01 2.2759E+01 D4 9596
BOND = 20271.7891 ANGLE = 1296.0384 DIHED = 5890.6252
VDWAALS = 46376.3092 EEL = -387542.9428 HBOND = 0.0000
1-4 VDW = 1973.3700 1-4 EEL = 25056.7289 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
2000 -2.8669E+05 9.1399E-02 1.8340E+01 D4 9596
BOND = 20275.0651 ANGLE = 1296.1120 DIHED = 5889.4458
VDWAALS = 46382.2799 EEL = -387558.6675 HBOND = 0.0000
1-4 VDW = 1972.7640 1-4 EEL = 25054.8131 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
2100 -2.8670E+05 4.8904E-02 7.5774E+00 D4 9596
BOND = 20275.2684 ANGLE = 1296.4638 DIHED = 5888.3055
VDWAALS = 46387.5928 EEL = -387571.0669 HBOND = 0.0000
1-4 VDW = 1972.1845 1-4 EEL = 25052.9993 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
2200 -2.8671E+05 3.5363E-02 2.3511E+00 D4 9596
BOND = 20277.1698 ANGLE = 1296.6577 DIHED = 5887.1971
VDWAALS = 46393.1842 EEL = -387585.1880 HBOND = 0.0000
1-4 VDW = 1971.6294 1-4 EEL = 25051.2548 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
2300 -2.8672E+05 4.2088E-02 5.4455E+00 D4 9596
BOND = 20278.3247 ANGLE = 1296.9259 DIHED = 5886.1108
VDWAALS = 46398.5481 EEL = -387598.5585 HBOND = 0.0000
1-4 VDW = 1971.0891 1-4 EEL = 25049.5609 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
2400 -2.8673E+05 3.7384E-02 3.6449E+00 D4 9596
BOND = 20280.2058 ANGLE = 1297.1115 DIHED = 5885.0611
VDWAALS = 46404.0286 EEL = -387612.6381 HBOND = 0.0000
1-4 VDW = 1970.5723 1-4 EEL = 25047.9321 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
2500 -2.8674E+05 1.0588E-01 2.1863E+01 D4 9596
BOND = 20282.6869 ANGLE = 1297.2553 DIHED = 5884.0179
VDWAALS = 46409.6297 EEL = -387627.3483 HBOND = 0.0000
1-4 VDW = 1970.0628 1-4 EEL = 25046.3171 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
2600 -2.8675E+05 9.1875E-02 1.8641E+01 D4 9596
BOND = 20282.3830 ANGLE = 1297.6616 DIHED = 5883.0152
VDWAALS = 46414.3343 EEL = -387638.8540 HBOND = 0.0000
1-4 VDW = 1969.5758 1-4 EEL = 25044.7751 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
2700 -2.8676E+05 4.5835E-02 6.9513E+00 D4 9596
BOND = 20284.7687 ANGLE = 1297.7278 DIHED = 5882.0580
VDWAALS = 46419.5409 EEL = -387653.0385 HBOND = 0.0000
1-4 VDW = 1969.1159 1-4 EEL = 25043.2973 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
2800 -2.8677E+05 3.3963E-02 2.0420E+00 D4 9596
BOND = 20285.7540 ANGLE = 1297.9601 DIHED = 5881.1271
VDWAALS = 46424.0935 EEL = -387665.2920 HBOND = 0.0000
1-4 VDW = 1968.6700 1-4 EEL = 25041.8616 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
2900 -2.8677E+05 1.4068E-01 2.9843E+01 D4 9596
BOND = 20286.2428 ANGLE = 1298.2786 DIHED = 5880.2063
VDWAALS = 46428.3524 EEL = -387676.5609 HBOND = 0.0000
1-4 VDW = 1968.2315 1-4 EEL = 25040.4451 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
3000 -2.8678E+05 1.1694E-01 2.4493E+01 D4 9596
BOND = 20289.8282 ANGLE = 1298.2029 DIHED = 5879.3135
VDWAALS = 46433.3088 EEL = -387691.5346 HBOND = 0.0000
1-4 VDW = 1967.8105 1-4 EEL = 25039.0604 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
3100 -2.8679E+05 1.0185E-01 2.1112E+01 D4 9596
BOND = 20289.1448 ANGLE = 1298.6041 DIHED = 5878.4583
VDWAALS = 46437.0684 EEL = -387701.3829 HBOND = 0.0000
1-4 VDW = 1967.4067 1-4 EEL = 25037.7415 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
3200 -2.8680E+05 5.3545E-02 9.3682E+00 D4 9596
BOND = 20291.4564 ANGLE = 1298.5769 DIHED = 5877.6263
VDWAALS = 46441.9288 EEL = -387714.8058 HBOND = 0.0000
1-4 VDW = 1967.0181 1-4 EEL = 25036.4492 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
3300 -2.8681E+05 4.2335E-02 6.2119E+00 D4 9596
BOND = 20292.0631 ANGLE = 1298.8259 DIHED = 5876.8157
VDWAALS = 46446.0184 EEL = -387725.9352 HBOND = 0.0000
1-4 VDW = 1966.6405 1-4 EEL = 25035.1867 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
3400 -2.8682E+05 4.2022E-02 6.1290E+00 D4 9596
BOND = 20293.8087 ANGLE = 1298.9190 DIHED = 5876.0222
VDWAALS = 46450.4400 EEL = -387738.4414 HBOND = 0.0000
1-4 VDW = 1966.2740 1-4 EEL = 25033.9450 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
3500 -2.8683E+05 3.2294E-02 1.9917E+00 D4 9596
BOND = 20294.6429 ANGLE = 1299.1107 DIHED = 5875.2718
VDWAALS = 46454.4085 EEL = -387749.4861 HBOND = 0.0000
1-4 VDW = 1965.9281 1-4 EEL = 25032.7664 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
3600 -2.8684E+05 3.4492E-02 3.4132E+00 D4 9596
BOND = 20296.0432 ANGLE = 1299.2275 DIHED = 5874.5333
VDWAALS = 46458.5858 EEL = -387761.3042 HBOND = 0.0000
1-4 VDW = 1965.5901 1-4 EEL = 25031.6031 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
3700 -2.8684E+05 9.7826E-02 2.0318E+01 D4 9596
BOND = 20298.0443 ANGLE = 1299.2855 DIHED = 5873.8175
VDWAALS = 46463.0027 EEL = -387773.5552 HBOND = 0.0000
1-4 VDW = 1965.2633 1-4 EEL = 25030.4698 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
3800 -2.8685E+05 8.3010E-02 1.6934E+01 D4 9596
BOND = 20297.5919 ANGLE = 1299.6143 DIHED = 5873.1212
VDWAALS = 46466.6706 EEL = -387783.0510 HBOND = 0.0000
1-4 VDW = 1964.9452 1-4 EEL = 25029.3701 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
3900 -2.8686E+05 4.1353E-02 6.2051E+00 D4 9596
BOND = 20299.6023 ANGLE = 1299.6314 DIHED = 5872.4562
VDWAALS = 46471.0569 EEL = -387795.4261 HBOND = 0.0000
1-4 VDW = 1964.6455 1-4 EEL = 25028.3138 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
4000 -2.8687E+05 3.1294E-02 2.0907E+00 D4 9596
BOND = 20300.3568 ANGLE = 1299.8042 DIHED = 5871.8118
VDWAALS = 46475.1448 EEL = -387806.1450 HBOND = 0.0000
1-4 VDW = 1964.3549 1-4 EEL = 25027.2923 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
4100 -2.8688E+05 3.0894E-02 1.9008E+00 D4 9596
BOND = 20301.6473 ANGLE = 1299.9131 DIHED = 5871.1800
VDWAALS = 46479.4776 EEL = -387817.6663 HBOND = 0.0000
1-4 VDW = 1964.0698 1-4 EEL = 25026.2919 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
4200 -2.8688E+05 1.1092E-01 2.3425E+01 D4 9596
BOND = 20303.8107 ANGLE = 1299.9203 DIHED = 5870.5738
VDWAALS = 46484.1100 EEL = -387830.0344 HBOND = 0.0000
1-4 VDW = 1963.7962 1-4 EEL = 25025.3315 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
4300 -2.8689E+05 9.3740E-02 1.9554E+01 D4 9596
BOND = 20303.1558 ANGLE = 1300.2866 DIHED = 5869.9848
VDWAALS = 46487.9073 EEL = -387839.3580 HBOND = 0.0000
1-4 VDW = 1963.5280 1-4 EEL = 25024.4049 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
4400 -2.8690E+05 7.9047E-02 1.6112E+01 D4 9596
BOND = 20305.6644 ANGLE = 1300.2094 DIHED = 5869.4175
VDWAALS = 46492.9542 EEL = -387852.5583 HBOND = 0.0000
1-4 VDW = 1963.2706 1-4 EEL = 25023.5090 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
4500 -2.8690E+05 3.8811E-02 5.6648E+00 D4 9596
BOND = 20305.8382 ANGLE = 1300.4513 DIHED = 5868.8681
VDWAALS = 46497.2974 EEL = -387863.0686 HBOND = 0.0000
1-4 VDW = 1963.0186 1-4 EEL = 25022.6520 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
4600 -2.8691E+05 3.0884E-02 2.3080E+00 D4 9596
BOND = 20307.2899 ANGLE = 1300.5362 DIHED = 5868.3408
VDWAALS = 46502.0335 EEL = -387874.9812 HBOND = 0.0000
1-4 VDW = 1962.7755 1-4 EEL = 25021.8261 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
4700 -2.8692E+05 1.2406E-01 2.6495E+01 D4 9596
BOND = 20309.6232 ANGLE = 1300.5264 DIHED = 5867.8263
VDWAALS = 46507.0704 EEL = -387887.8151 HBOND = 0.0000
1-4 VDW = 1962.5366 1-4 EEL = 25021.0215 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
4800 -2.8693E+05 1.0287E-01 2.1720E+01 D4 9596
BOND = 20308.7104 ANGLE = 1300.9009 DIHED = 5867.3203
VDWAALS = 46511.2846 EEL = -387897.4788 HBOND = 0.0000
1-4 VDW = 1962.2972 1-4 EEL = 25020.2422 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
4900 -2.8693E+05 9.5720E-02 2.0069E+01 D4 9596
BOND = 20311.6064 ANGLE = 1300.8278 DIHED = 5866.8403
VDWAALS = 46516.4738 EEL = -387911.4061 HBOND = 0.0000
1-4 VDW = 1962.0705 1-4 EEL = 25019.4982 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
5000 -2.8694E+05 7.7022E-02 1.5729E+01 D4 9596
BOND = 20311.1774 ANGLE = 1301.1259 DIHED = 5866.3787
VDWAALS = 46520.8911 EEL = -387921.6372 HBOND = 0.0000
1-4 VDW = 1961.8477 1-4 EEL = 25018.7934 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
5100 -2.8695E+05 6.6373E-02 1.3122E+01 D4 9596
BOND = 20313.4828 ANGLE = 1301.1067 DIHED = 5865.9387
VDWAALS = 46525.9743 EEL = -387935.0077 HBOND = 0.0000
1-4 VDW = 1961.6319 1-4 EEL = 25018.1202 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
5200 -2.8696E+05 1.3844E-01 2.9822E+01 D4 9596
BOND = 20315.5128 ANGLE = 1301.1403 DIHED = 5865.5151
VDWAALS = 46531.0002 EEL = -387947.8736 HBOND = 0.0000
1-4 VDW = 1961.4205 1-4 EEL = 25017.4777 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
5300 -2.8696E+05 1.1857E-01 2.5380E+01 D4 9596
BOND = 20314.2743 ANGLE = 1301.5538 DIHED = 5865.1073
VDWAALS = 46535.0623 EEL = -387957.2134 HBOND = 0.0000
1-4 VDW = 1961.2106 1-4 EEL = 25016.8723 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
5400 -2.8697E+05 1.0197E-01 2.1554E+01 D4 9596
BOND = 20317.2624 ANGLE = 1301.4376 DIHED = 5864.7168
VDWAALS = 46540.2778 EEL = -387971.5648 HBOND = 0.0000
1-4 VDW = 1961.0062 1-4 EEL = 25016.2895 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
5500 -2.8698E+05 8.5039E-02 1.7644E+01 D4 9596
BOND = 20316.6171 ANGLE = 1301.7422 DIHED = 5864.3460
VDWAALS = 46544.3719 EEL = -387981.6427 HBOND = 0.0000
1-4 VDW = 1960.8060 1-4 EEL = 25015.7538 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
5600 -2.8699E+05 4.2092E-02 6.6041E+00 D4 9596
BOND = 20318.6257 ANGLE = 1301.7440 DIHED = 5863.9847
VDWAALS = 46549.0369 EEL = -387994.8606 HBOND = 0.0000
1-4 VDW = 1960.6085 1-4 EEL = 25015.2515 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
5700 -2.8699E+05 3.1887E-02 2.5110E+00 D4 9596
BOND = 20319.2839 ANGLE = 1301.8987 DIHED = 5863.6249
VDWAALS = 46553.1790 EEL = -388006.4318 HBOND = 0.0000
1-4 VDW = 1960.4120 1-4 EEL = 25014.7935 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
5800 -2.8700E+05 4.1550E-02 6.3057E+00 D4 9596
BOND = 20320.7161 ANGLE = 1301.9525 DIHED = 5863.2267
VDWAALS = 46557.5683 EEL = -388019.1853 HBOND = 0.0000
1-4 VDW = 1960.2102 1-4 EEL = 25014.3720 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
5900 -2.8701E+05 1.1378E-01 2.4263E+01 D4 9596
BOND = 20322.6949 ANGLE = 1301.9502 DIHED = 5862.7734
VDWAALS = 46561.9390 EEL = -388032.1100 HBOND = 0.0000
1-4 VDW = 1960.0127 1-4 EEL = 25014.0166 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
6000 -2.8702E+05 9.6838E-02 2.0407E+01 D4 9596
BOND = 20321.8321 ANGLE = 1302.2489 DIHED = 5862.2745
VDWAALS = 46565.4724 EEL = -388042.0971 HBOND = 0.0000
1-4 VDW = 1959.8231 1-4 EEL = 25013.7061 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
6100 -2.8702E+05 7.9982E-02 1.6432E+01 D4 9596
BOND = 20324.3588 ANGLE = 1302.1281 DIHED = 5861.7866
VDWAALS = 46570.0695 EEL = -388056.1145 HBOND = 0.0000
1-4 VDW = 1959.6530 1-4 EEL = 25013.3805 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
6200 -2.8703E+05 7.2605E-02 1.4733E+01 D4 9596
BOND = 20324.0104 ANGLE = 1302.3316 DIHED = 5861.3652
VDWAALS = 46573.8603 EEL = -388066.3316 HBOND = 0.0000
1-4 VDW = 1959.4976 1-4 EEL = 25013.0184 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
6300 -2.8704E+05 3.0426E-02 1.8467E+00 D4 9596
BOND = 20325.6251 ANGLE = 1302.3075 DIHED = 5860.9864
VDWAALS = 46578.1987 EEL = -388078.7899 HBOND = 0.0000
1-4 VDW = 1959.3430 1-4 EEL = 25012.5935 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
6400 -2.8705E+05 3.0218E-02 1.9738E+00 D4 9596
BOND = 20326.4591 ANGLE = 1302.3834 DIHED = 5860.6344
VDWAALS = 46582.3309 EEL = -388090.1671 HBOND = 0.0000
1-4 VDW = 1959.1823 1-4 EEL = 25012.1270 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
6500 -2.8705E+05 1.0909E-01 2.3400E+01 D4 9596
BOND = 20326.7232 ANGLE = 1302.5437 DIHED = 5860.2983
VDWAALS = 46586.1607 EEL = -388100.4049 HBOND = 0.0000
1-4 VDW = 1959.0177 1-4 EEL = 25011.6303 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
6600 -2.8706E+05 9.3885E-02 1.9868E+01 D4 9596
BOND = 20329.4832 ANGLE = 1302.3969 DIHED = 5859.9708
VDWAALS = 46590.6052 EEL = -388113.5501 HBOND = 0.0000
1-4 VDW = 1958.8524 1-4 EEL = 25011.1062 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
6700 -2.8707E+05 5.0445E-02 9.3491E+00 D4 9596
BOND = 20329.0594 ANGLE = 1302.5851 DIHED = 5859.6559
VDWAALS = 46594.0526 EEL = -388122.6723 HBOND = 0.0000
1-4 VDW = 1958.6857 1-4 EEL = 25010.5763 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
6800 -2.8707E+05 3.9518E-02 6.2206E+00 D4 9596
BOND = 20330.6107 ANGLE = 1302.5646 DIHED = 5859.3454
VDWAALS = 46597.8840 EEL = -388133.7716 HBOND = 0.0000
1-4 VDW = 1958.5184 1-4 EEL = 25010.0277 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
6900 -2.8708E+05 2.9449E-02 2.2793E+00 D4 9596
BOND = 20331.1298 ANGLE = 1302.6590 DIHED = 5859.0430
VDWAALS = 46601.2939 EEL = -388143.4100 HBOND = 0.0000
1-4 VDW = 1958.3511 1-4 EEL = 25009.4793 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
7000 -2.8709E+05 3.8765E-02 6.0656E+00 D4 9596
BOND = 20332.3876 ANGLE = 1302.6684 DIHED = 5858.7364
VDWAALS = 46605.0441 EEL = -388154.0707 HBOND = 0.0000
1-4 VDW = 1958.1771 1-4 EEL = 25008.8998 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
7100 -2.8709E+05 1.0466E-01 2.2463E+01 D4 9596
BOND = 20334.1146 ANGLE = 1302.6459 DIHED = 5858.4425
VDWAALS = 46608.7076 EEL = -388164.7577 HBOND = 0.0000
1-4 VDW = 1958.0084 1-4 EEL = 25008.3285 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
7200 -2.8710E+05 9.0497E-02 1.9231E+01 D4 9596
BOND = 20333.1725 ANGLE = 1302.8880 DIHED = 5858.1533
VDWAALS = 46611.8201 EEL = -388172.6200 HBOND = 0.0000
1-4 VDW = 1957.8378 1-4 EEL = 25007.7542 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
7300 -2.8711E+05 7.5404E-02 1.5644E+01 D4 9596
BOND = 20335.5034 ANGLE = 1302.7787 DIHED = 5857.8682
VDWAALS = 46615.7806 EEL = -388184.1840 HBOND = 0.0000
1-4 VDW = 1957.6680 1-4 EEL = 25007.1646 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
7400 -2.8711E+05 6.6953E-02 1.3663E+01 D4 9596
BOND = 20335.1339 ANGLE = 1302.9696 DIHED = 5857.5917
VDWAALS = 46619.0734 EEL = -388192.5917 HBOND = 0.0000
1-4 VDW = 1957.4979 1-4 EEL = 25006.5790 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
7500 -2.8712E+05 2.8066E-02 1.7270E+00 D4 9596
BOND = 20336.5806 ANGLE = 1302.9412 DIHED = 5857.3240
VDWAALS = 46622.8810 EEL = -388203.0287 HBOND = 0.0000
1-4 VDW = 1957.3311 1-4 EEL = 25005.9951 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
7600 -2.8713E+05 1.1894E-01 2.5775E+01 D4 9596
BOND = 20338.7314 ANGLE = 1302.8834 DIHED = 5857.0566
VDWAALS = 46626.8490 EEL = -388214.1452 HBOND = 0.0000
1-4 VDW = 1957.1603 1-4 EEL = 25005.3954 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
7700 -2.8713E+05 3.0288E-02 3.1350E+00 D4 9596
BOND = 20338.4420 ANGLE = 1303.0305 DIHED = 5856.7948
VDWAALS = 46630.4359 EEL = -388222.9551 HBOND = 0.0000
1-4 VDW = 1956.9882 1-4 EEL = 25004.7977 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
7800 -2.8714E+05 9.4156E-02 2.0069E+01 D4 9596
BOND = 20340.2408 ANGLE = 1303.0102 DIHED = 5856.5371
VDWAALS = 46634.6654 EEL = -388234.0092 HBOND = 0.0000
1-4 VDW = 1956.8151 1-4 EEL = 25004.1942 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
7900 -2.8714E+05 7.4181E-02 1.5457E+01 D4 9596
BOND = 20339.5728 ANGLE = 1303.2141 DIHED = 5856.2864
VDWAALS = 46638.3843 EEL = -388242.4971 HBOND = 0.0000
1-4 VDW = 1956.6399 1-4 EEL = 25003.5964 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
8000 -2.8715E+05 3.6116E-02 5.4427E+00 D4 9596
BOND = 20341.3095 ANGLE = 1303.1607 DIHED = 5856.0441
VDWAALS = 46642.9241 EEL = -388253.8017 HBOND = 0.0000
1-4 VDW = 1956.4664 1-4 EEL = 25002.9995 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
8100 -2.8716E+05 2.8095E-02 2.1580E+00 H1 34826
BOND = 20341.9491 ANGLE = 1303.2481 DIHED = 5855.8034
VDWAALS = 46647.3037 EEL = -388264.0180 HBOND = 0.0000
1-4 VDW = 1956.2893 1-4 EEL = 25002.3979 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
8200 -2.8716E+05 1.1157E-01 2.4173E+01 D4 9596
BOND = 20342.1615 ANGLE = 1303.3967 DIHED = 5855.5693
VDWAALS = 46651.6291 EEL = -388273.5098 HBOND = 0.0000
1-4 VDW = 1956.1139 1-4 EEL = 25001.8080 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
8300 -2.8717E+05 2.8575E-02 2.5246E+00 H1 34826
BOND = 20343.8876 ANGLE = 1303.3493 DIHED = 5855.3380
VDWAALS = 46656.4474 EEL = -388285.3257 HBOND = 0.0000
1-4 VDW = 1955.9382 1-4 EEL = 25001.2125 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
8400 -2.8718E+05 9.0137E-02 1.9207E+01 D4 9596
BOND = 20344.3181 ANGLE = 1303.4939 DIHED = 5855.1108
VDWAALS = 46660.7994 EEL = -388295.4118 HBOND = 0.0000
1-4 VDW = 1955.7613 1-4 EEL = 25000.6186 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
8500 -2.8718E+05 4.0291E-02 6.6419E+00 D4 9596
BOND = 20346.2311 ANGLE = 1303.4110 DIHED = 5854.8933
VDWAALS = 46665.6466 EEL = -388307.4894 HBOND = 0.0000
1-4 VDW = 1955.5889 1-4 EEL = 25000.0321 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
8600 -2.8719E+05 3.6278E-02 5.4315E+00 D4 9596
BOND = 20346.6713 ANGLE = 1303.5183 DIHED = 5854.6808
VDWAALS = 46669.9963 EEL = -388317.7211 HBOND = 0.0000
1-4 VDW = 1955.4167 1-4 EEL = 24999.4517 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
8700 -2.8719E+05 1.2628E-01 2.7536E+01 D4 9596
BOND = 20346.9565 ANGLE = 1303.6790 DIHED = 5854.4719
VDWAALS = 46674.3137 EEL = -388327.5784 HBOND = 0.0000
1-4 VDW = 1955.2435 1-4 EEL = 24998.8714 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
8800 -2.8720E+05 3.1967E-02 3.9297E+00 D4 9596
BOND = 20348.6549 ANGLE = 1303.6218 DIHED = 5854.2726
VDWAALS = 46679.0871 EEL = -388339.4319 HBOND = 0.0000
1-4 VDW = 1955.0784 1-4 EEL = 24998.3045 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
8900 -2.8721E+05 9.1615E-02 1.9584E+01 D4 9596
BOND = 20349.0944 ANGLE = 1303.7464 DIHED = 5854.0717
VDWAALS = 46683.6837 EEL = -388349.7596 HBOND = 0.0000
1-4 VDW = 1954.9095 1-4 EEL = 24997.7296 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
9000 -2.8721E+05 8.5061E-02 1.8002E+01 D4 9596
BOND = 20351.6751 ANGLE = 1303.6340 DIHED = 5853.8792
VDWAALS = 46688.8500 EEL = -388362.4480 HBOND = 0.0000
1-4 VDW = 1954.7469 1-4 EEL = 24997.1635 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
9100 -2.8722E+05 4.4878E-02 8.1996E+00 D4 9596
BOND = 20351.4342 ANGLE = 1303.8028 DIHED = 5853.6938
VDWAALS = 46693.3719 EEL = -388371.9244 HBOND = 0.0000
1-4 VDW = 1954.5875 1-4 EEL = 24996.6120 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
9200 -2.8722E+05 2.7425E-02 2.1022E+00 D4 9596
BOND = 20352.8367 ANGLE = 1303.8107 DIHED = 5853.5127
VDWAALS = 46698.2817 EEL = -388383.1048 HBOND = 0.0000
1-4 VDW = 1954.4317 1-4 EEL = 24996.0650 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
9300 -2.8723E+05 1.2097E-01 2.6324E+01 D4 9596
BOND = 20355.1745 ANGLE = 1303.7735 DIHED = 5853.3298
VDWAALS = 46703.4700 EEL = -388395.2838 HBOND = 0.0000
1-4 VDW = 1954.2741 1-4 EEL = 24995.5038 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
9400 -2.8724E+05 1.0400E-01 2.2513E+01 D4 9596
BOND = 20353.9799 ANGLE = 1304.0331 DIHED = 5853.1556
VDWAALS = 46707.8921 EEL = -388403.6357 HBOND = 0.0000
1-4 VDW = 1954.1229 1-4 EEL = 24994.9694 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
9500 -2.8724E+05 8.9461E-02 1.9105E+01 D4 9596
BOND = 20356.7358 ANGLE = 1303.9100 DIHED = 5852.9850
VDWAALS = 46713.0554 EEL = -388416.1297 HBOND = 0.0000
1-4 VDW = 1953.9780 1-4 EEL = 24994.4358 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
9600 -2.8725E+05 7.8830E-02 1.6685E+01 D4 9596
BOND = 20356.1547 ANGLE = 1304.1254 DIHED = 5852.8169
VDWAALS = 46717.3357 EEL = -388424.7173 HBOND = 0.0000
1-4 VDW = 1953.8345 1-4 EEL = 24993.9122 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
9700 -2.8725E+05 6.5225E-02 1.3398E+01 D4 9596
BOND = 20358.3874 ANGLE = 1304.0475 DIHED = 5852.6527
VDWAALS = 46722.2108 EEL = -388436.4001 HBOND = 0.0000
1-4 VDW = 1953.6988 1-4 EEL = 24993.3979 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
9800 -2.8726E+05 5.4635E-02 1.0845E+01 D4 9596
BOND = 20358.2879 ANGLE = 1304.2106 DIHED = 5852.4914
VDWAALS = 46726.4294 EEL = -388445.4372 HBOND = 0.0000
1-4 VDW = 1953.5665 1-4 EEL = 24992.8990 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
9900 -2.8726E+05 2.6450E-02 1.7058E+00 D4 9596
BOND = 20359.7317 ANGLE = 1304.2088 DIHED = 5852.3327
VDWAALS = 46730.8791 EEL = -388456.1476 HBOND = 0.0000
1-4 VDW = 1953.4390 1-4 EEL = 24992.4066 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
10000 -2.8727E+05 9.8668E-02 2.1238E+01 D4 9596
BOND = 20361.6918 ANGLE = 1304.1812 DIHED = 5852.1759
VDWAALS = 46735.5277 EEL = -388467.3685 HBOND = 0.0000
1-4 VDW = 1953.3140 1-4 EEL = 24991.9175 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
10100 -2.8727E+05 8.5812E-02 1.8307E+01 D4 9596
BOND = 20360.9327 ANGLE = 1304.4203 DIHED = 5852.0217
VDWAALS = 46739.4234 EEL = -388475.7148 HBOND = 0.0000
1-4 VDW = 1953.1938 1-4 EEL = 24991.4459 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
10200 -2.8728E+05 7.1097E-02 1.4759E+01 D4 9596
BOND = 20363.2338 ANGLE = 1304.3134 DIHED = 5851.8686
VDWAALS = 46744.3282 EEL = -388487.7490 HBOND = 0.0000
1-4 VDW = 1953.0795 1-4 EEL = 24990.9769 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
10300 -2.8729E+05 6.3627E-02 1.3009E+01 D4 9596
BOND = 20363.0254 ANGLE = 1304.4976 DIHED = 5851.7168
VDWAALS = 46748.4878 EEL = -388496.9343 HBOND = 0.0000
1-4 VDW = 1952.9675 1-4 EEL = 24990.5225 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
10400 -2.8729E+05 2.7549E-02 2.1478E+00 D4 9596
BOND = 20364.5609 ANGLE = 1304.4714 DIHED = 5851.5697
VDWAALS = 46753.1275 EEL = -388508.1945 HBOND = 0.0000
1-4 VDW = 1952.8607 1-4 EEL = 24990.0749 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
10500 -2.8730E+05 3.0618E-02 3.7612E+00 D4 9596
BOND = 20365.2774 ANGLE = 1304.5469 DIHED = 5851.4229
VDWAALS = 46757.5940 EEL = -388518.4811 HBOND = 0.0000
1-4 VDW = 1952.7551 1-4 EEL = 24989.6332 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
10600 -2.8730E+05 9.3747E-02 2.0162E+01 D4 9596
BOND = 20365.6749 ANGLE = 1304.6790 DIHED = 5851.2782
VDWAALS = 46761.7337 EEL = -388528.0155 HBOND = 0.0000
1-4 VDW = 1952.6514 1-4 EEL = 24989.2020 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
10700 -2.8731E+05 8.9353E-02 1.9072E+01 D4 9596
BOND = 20368.2358 ANGLE = 1304.5465 DIHED = 5851.1352
VDWAALS = 46766.3998 EEL = -388540.0627 HBOND = 0.0000
1-4 VDW = 1952.5509 1-4 EEL = 24988.7742 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
10800 -2.8731E+05 6.8497E-02 1.4218E+01 D4 9596
BOND = 20367.6114 ANGLE = 1304.7341 DIHED = 5850.9919
VDWAALS = 46770.2356 EEL = -388548.5295 HBOND = 0.0000
1-4 VDW = 1952.4490 1-4 EEL = 24988.3531 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
10900 -2.8732E+05 3.3785E-02 4.9395E+00 D4 9596
BOND = 20369.2385 ANGLE = 1304.6949 DIHED = 5850.8487
VDWAALS = 46774.5519 EEL = -388559.5358 HBOND = 0.0000
1-4 VDW = 1952.3490 1-4 EEL = 24987.9292 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
11000 -2.8733E+05 2.6386E-02 1.4631E+00 D4 9596
BOND = 20369.7873 ANGLE = 1304.7679 DIHED = 5850.7092
VDWAALS = 46778.3241 EEL = -388568.9168 HBOND = 0.0000
1-4 VDW = 1952.2519 1-4 EEL = 24987.5227 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
11100 -2.8733E+05 3.1786E-02 4.1200E+00 D4 9596
BOND = 20370.8598 ANGLE = 1304.7859 DIHED = 5850.5702
VDWAALS = 46782.1241 EEL = -388578.9131 HBOND = 0.0000
1-4 VDW = 1952.1563 1-4 EEL = 24987.1214 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
11200 -2.8734E+05 8.8372E-02 1.8822E+01 D4 9596
BOND = 20372.4410 ANGLE = 1304.7659 DIHED = 5850.4328
VDWAALS = 46785.8377 EEL = -388589.3067 HBOND = 0.0000
1-4 VDW = 1952.0617 1-4 EEL = 24986.7265 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
11300 -2.8734E+05 8.3765E-02 1.7805E+01 D4 9596
BOND = 20371.6897 ANGLE = 1304.9752 DIHED = 5850.2978
VDWAALS = 46788.9193 EEL = -388597.1296 HBOND = 0.0000
1-4 VDW = 1951.9665 1-4 EEL = 24986.3412 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
11400 -2.8735E+05 6.3416E-02 1.2875E+01 D4 9596
BOND = 20373.7509 ANGLE = 1304.8722 DIHED = 5850.1624
VDWAALS = 46792.6419 EEL = -388608.1587 HBOND = 0.0000
1-4 VDW = 1951.8743 1-4 EEL = 24985.9566 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
11500 -2.8735E+05 2.7452E-02 2.2220E+00 H1 66539
BOND = 20373.8632 ANGLE = 1304.9778 DIHED = 5850.0307
VDWAALS = 46795.7686 EEL = -388616.8500 HBOND = 0.0000
1-4 VDW = 1951.7849 1-4 EEL = 24985.5916 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
11600 -2.8736E+05 2.7353E-02 2.4478E+00 H1 66539
BOND = 20374.8185 ANGLE = 1305.0012 DIHED = 5849.8979
VDWAALS = 46799.1206 EEL = -388626.5907 HBOND = 0.0000
1-4 VDW = 1951.6952 1-4 EEL = 24985.2203 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
11700 -2.8737E+05 1.0182E-01 2.1923E+01 D4 9596
BOND = 20376.5829 ANGLE = 1304.9354 DIHED = 5849.7691
VDWAALS = 46802.6152 EEL = -388637.0245 HBOND = 0.0000
1-4 VDW = 1951.6086 1-4 EEL = 24984.8602 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
11800 -2.8737E+05 8.9470E-02 1.9114E+01 D4 9596
BOND = 20375.6183 ANGLE = 1305.1717 DIHED = 5849.6415
VDWAALS = 46805.4679 EEL = -388644.5982 HBOND = 0.0000
1-4 VDW = 1951.5218 1-4 EEL = 24984.5090 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
11900 -2.8738E+05 7.6183E-02 1.5990E+01 D4 9596
BOND = 20377.8472 ANGLE = 1305.0505 DIHED = 5849.5171
VDWAALS = 46809.1313 EEL = -388655.6871 HBOND = 0.0000
1-4 VDW = 1951.4388 1-4 EEL = 24984.1601 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
12000 -2.8738E+05 4.3837E-02 8.0355E+00 D4 9596
BOND = 20377.5305 ANGLE = 1305.1973 DIHED = 5849.3940
VDWAALS = 46812.2688 EEL = -388663.7456 HBOND = 0.0000
1-4 VDW = 1951.3566 1-4 EEL = 24983.8225 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
12100 -2.8739E+05 5.4919E-02 1.0946E+01 D4 9596
BOND = 20379.1307 ANGLE = 1305.1541 DIHED = 5849.2731
VDWAALS = 46815.8244 EEL = -388673.6316 HBOND = 0.0000
1-4 VDW = 1951.2772 1-4 EEL = 24983.4858 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
12200 -2.8739E+05 2.5204E-02 1.6410E+00 D4 9596
BOND = 20379.2881 ANGLE = 1305.2521 DIHED = 5849.1563
VDWAALS = 46818.8677 EEL = -388681.5371 HBOND = 0.0000
1-4 VDW = 1951.1994 1-4 EEL = 24983.1593 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
12300 -2.8740E+05 9.7860E-02 2.1210E+01 D4 9596
BOND = 20379.3154 ANGLE = 1305.3842 DIHED = 5849.0419
VDWAALS = 46821.6725 EEL = -388688.8983 HBOND = 0.0000
1-4 VDW = 1951.1226 1-4 EEL = 24982.8374 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
12400 -2.8740E+05 2.5545E-02 2.1250E+00 D4 9596
BOND = 20380.6593 ANGLE = 1305.3401 DIHED = 5848.9334
VDWAALS = 46824.7637 EEL = -388697.9231 HBOND = 0.0000
1-4 VDW = 1951.0506 1-4 EEL = 24982.5279 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
12500 -2.8741E+05 7.9269E-02 1.6913E+01 D4 9596
BOND = 20380.7860 ANGLE = 1305.4531 DIHED = 5848.8289
VDWAALS = 46827.4541 EEL = -388705.2117 HBOND = 0.0000
1-4 VDW = 1950.9796 1-4 EEL = 24982.2240 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
12600 -2.8741E+05 6.2176E-02 1.2820E+01 D4 9596
BOND = 20382.6374 ANGLE = 1305.3590 DIHED = 5848.7312
VDWAALS = 46830.4954 EEL = -388714.4371 HBOND = 0.0000
1-4 VDW = 1950.9132 1-4 EEL = 24981.9258 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
12700 -2.8742E+05 5.2688E-02 1.0543E+01 D4 9596
BOND = 20382.2687 ANGLE = 1305.5164 DIHED = 5848.6382
VDWAALS = 46832.8736 EEL = -388721.0180 HBOND = 0.0000
1-4 VDW = 1950.8479 1-4 EEL = 24981.6356 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
12800 -2.8742E+05 1.1036E-01 2.4103E+01 D4 9596
BOND = 20382.4644 ANGLE = 1305.6300 DIHED = 5848.5525
VDWAALS = 46835.3596 EEL = -388727.9434 HBOND = 0.0000
1-4 VDW = 1950.7847 1-4 EEL = 24981.3556 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
12900 -2.8743E+05 9.5574E-02 2.0687E+01 D4 9596
BOND = 20384.9251 ANGLE = 1305.4755 DIHED = 5848.4693
VDWAALS = 46838.5256 EEL = -388737.7807 HBOND = 0.0000
1-4 VDW = 1950.7227 1-4 EEL = 24981.0680 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
13000 -2.8743E+05 7.9500E-02 1.7009E+01 D4 9596
BOND = 20383.8569 ANGLE = 1305.6969 DIHED = 5848.3897
VDWAALS = 46840.7054 EEL = -388743.4156 HBOND = 0.0000
1-4 VDW = 1950.6589 1-4 EEL = 24980.7987 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
13100 -2.8744E+05 6.8114E-02 1.4311E+01 D4 9596
BOND = 20385.7668 ANGLE = 1305.6155 DIHED = 5848.3076
VDWAALS = 46843.5230 EEL = -388752.3547 HBOND = 0.0000
1-4 VDW = 1950.5937 1-4 EEL = 24980.5306 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
13200 -2.8744E+05 4.0399E-02 7.4941E+00 D4 9596
BOND = 20385.3438 ANGLE = 1305.7671 DIHED = 5848.2226
VDWAALS = 46845.6758 EEL = -388758.3408 HBOND = 0.0000
1-4 VDW = 1950.5249 1-4 EEL = 24980.2811 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
13300 -2.8745E+05 2.3694E-02 1.6881E+00 D4 9596
BOND = 20386.2708 ANGLE = 1305.7812 DIHED = 5848.1308
VDWAALS = 46847.9997 EEL = -388765.5366 HBOND = 0.0000
1-4 VDW = 1950.4526 1-4 EEL = 24980.0380 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
13400 -2.8745E+05 2.3015E-02 1.3539E+00 D4 9596
BOND = 20386.6976 ANGLE = 1305.8497 DIHED = 5848.0298
VDWAALS = 46850.2406 EEL = -388772.2489 HBOND = 0.0000
1-4 VDW = 1950.3738 1-4 EEL = 24979.7926 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
13500 -2.8746E+05 9.0635E-02 1.9653E+01 D4 9596
BOND = 20386.5815 ANGLE = 1305.9873 DIHED = 5847.9256
VDWAALS = 46852.1922 EEL = -388777.9004 HBOND = 0.0000
1-4 VDW = 1950.2932 1-4 EEL = 24979.5571 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
13600 -2.8746E+05 2.3175E-02 1.6597E+00 D4 9596
BOND = 20387.7348 ANGLE = 1305.9517 DIHED = 5847.8190
VDWAALS = 46854.4339 EEL = -388785.1937 HBOND = 0.0000
1-4 VDW = 1950.2114 1-4 EEL = 24979.3209 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
13700 -2.8746E+05 7.3143E-02 1.5609E+01 D4 9596
BOND = 20387.7591 ANGLE = 1306.0693 DIHED = 5847.7120
VDWAALS = 46856.1312 EEL = -388790.6840 HBOND = 0.0000
1-4 VDW = 1950.1295 1-4 EEL = 24979.0893 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
13800 -2.8747E+05 5.7410E-02 1.1839E+01 D4 9596
BOND = 20389.3716 ANGLE = 1305.9776 DIHED = 5847.6066
VDWAALS = 46858.2100 EEL = -388797.9601 HBOND = 0.0000
1-4 VDW = 1950.0501 1-4 EEL = 24978.8580 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
13900 -2.8747E+05 2.2882E-02 1.6204E+00 D4 9596
BOND = 20389.2401 ANGLE = 1306.0774 DIHED = 5847.5026
VDWAALS = 46859.6423 EEL = -388803.0472 HBOND = 0.0000
1-4 VDW = 1949.9710 1-4 EEL = 24978.6311 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
14000 -2.8748E+05 1.0203E-01 2.2287E+01 D4 9596
BOND = 20389.0403 ANGLE = 1306.2181 DIHED = 5847.3973
VDWAALS = 46860.9742 EEL = -388807.7815 HBOND = 0.0000
1-4 VDW = 1949.8913 1-4 EEL = 24978.3990 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
14100 -2.8748E+05 8.8519E-02 1.9140E+01 D4 9596
BOND = 20391.2386 ANGLE = 1306.0620 DIHED = 5847.2940
VDWAALS = 46862.9478 EEL = -388815.4287 HBOND = 0.0000
1-4 VDW = 1949.8158 1-4 EEL = 24978.1671 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
14200 -2.8748E+05 7.4508E-02 1.5929E+01 D4 9596
BOND = 20390.1920 ANGLE = 1306.2570 DIHED = 5847.1900
VDWAALS = 46864.0829 EEL = -388819.4400 HBOND = 0.0000
1-4 VDW = 1949.7390 1-4 EEL = 24977.9388 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
14300 -2.8749E+05 6.2722E-02 1.3111E+01 D4 9596
BOND = 20391.9015 ANGLE = 1306.1666 DIHED = 5847.0882
VDWAALS = 46865.8855 EEL = -388826.5931 HBOND = 0.0000
1-4 VDW = 1949.6649 1-4 EEL = 24977.7082 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
14400 -2.8749E+05 5.5622E-02 1.1433E+01 D4 9596
BOND = 20391.3288 ANGLE = 1306.3145 DIHED = 5846.9860
VDWAALS = 46867.0677 EEL = -388831.0779 HBOND = 0.0000
1-4 VDW = 1949.5899 1-4 EEL = 24977.4783 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
14500 -2.8750E+05 4.0177E-02 7.4889E+00 D4 9596
BOND = 20392.6162 ANGLE = 1306.2709 DIHED = 5846.8844
VDWAALS = 46868.7048 EEL = -388837.7473 HBOND = 0.0000
1-4 VDW = 1949.5167 1-4 EEL = 24977.2427 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
14600 -2.8750E+05 3.1798E-02 5.1591E+00 D4 9596
BOND = 20392.5662 ANGLE = 1306.3661 DIHED = 5846.7831
VDWAALS = 46870.1080 EEL = -388842.9207 HBOND = 0.0000
1-4 VDW = 1949.4436 1-4 EEL = 24977.0095 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
14700 -2.8750E+05 2.4262E-02 2.3627E+00 D4 9596
BOND = 20393.3823 ANGLE = 1306.3729 DIHED = 5846.6840
VDWAALS = 46871.6969 EEL = -388849.0785 HBOND = 0.0000
1-4 VDW = 1949.3732 1-4 EEL = 24976.7792 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
14800 -2.8751E+05 7.0934E-02 1.5071E+01 D4 9596
BOND = 20394.5135 ANGLE = 1306.3569 DIHED = 5846.5865
VDWAALS = 46873.4840 EEL = -388855.5515 HBOND = 0.0000
1-4 VDW = 1949.3035 1-4 EEL = 24976.5487 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
14900 -2.8751E+05 6.0246E-02 1.2601E+01 D4 9596
BOND = 20393.8070 ANGLE = 1306.5143 DIHED = 5846.4903
VDWAALS = 46875.0423 EEL = -388860.1582 HBOND = 0.0000
1-4 VDW = 1949.2339 1-4 EEL = 24976.3201 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
15000 -2.8752E+05 3.1785E-02 5.3004E+00 D4 9596
BOND = 20395.0523 ANGLE = 1306.4715 DIHED = 5846.3967
VDWAALS = 46877.1446 EEL = -388866.9486 HBOND = 0.0000
1-4 VDW = 1949.1669 1-4 EEL = 24976.0906 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
15100 -2.8752E+05 2.2490E-02 1.8868E+00 D4 9596
BOND = 20395.2653 ANGLE = 1306.5404 DIHED = 5846.3051
VDWAALS = 46879.0782 EEL = -388872.5551 HBOND = 0.0000
1-4 VDW = 1949.1001 1-4 EEL = 24975.8648 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
15200 -2.8752E+05 2.1618E-02 1.3278E+00 D4 9596
BOND = 20395.9418 ANGLE = 1306.5593 DIHED = 5846.2148
VDWAALS = 46881.1775 EEL = -388878.7349 HBOND = 0.0000
1-4 VDW = 1949.0349 1-4 EEL = 24975.6395 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
15300 -2.8753E+05 7.9233E-02 1.7058E+01 D4 9596
BOND = 20397.2667 ANGLE = 1306.5222 DIHED = 5846.1252
VDWAALS = 46883.4399 EEL = -388885.5673 HBOND = 0.0000
1-4 VDW = 1948.9716 1-4 EEL = 24975.4151 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
15400 -2.8753E+05 6.6096E-02 1.4035E+01 D4 9596
BOND = 20396.4412 ANGLE = 1306.6861 DIHED = 5846.0380
VDWAALS = 46885.1918 EEL = -388889.9997 HBOND = 0.0000
1-4 VDW = 1948.9093 1-4 EEL = 24975.1960 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
15500 -2.8754E+05 5.7920E-02 1.2058E+01 D4 9596
BOND = 20398.0759 ANGLE = 1306.5905 DIHED = 5845.9527
VDWAALS = 46887.5346 EEL = -388897.1912 HBOND = 0.0000
1-4 VDW = 1948.8500 1-4 EEL = 24974.9764 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
15600 -2.8754E+05 5.1371E-02 1.0498E+01 D4 9596
BOND = 20397.6681 ANGLE = 1306.7229 DIHED = 5845.8680
VDWAALS = 46889.3211 EEL = -388902.1243 HBOND = 0.0000
1-4 VDW = 1948.7901 1-4 EEL = 24974.7633 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
15700 -2.8754E+05 3.8070E-02 7.0545E+00 D4 9596
BOND = 20398.9427 ANGLE = 1306.6621 DIHED = 5845.7827
VDWAALS = 46891.5632 EEL = -388909.1191 HBOND = 0.0000
1-4 VDW = 1948.7307 1-4 EEL = 24974.5482 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
15800 -2.8755E+05 2.6734E-02 3.6141E+00 D4 9596
BOND = 20399.0455 ANGLE = 1306.7353 DIHED = 5845.6986
VDWAALS = 46893.5459 EEL = -388914.8086 HBOND = 0.0000
1-4 VDW = 1948.6719 1-4 EEL = 24974.3404 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
15900 -2.8755E+05 7.7673E-02 1.6688E+01 D4 9596
BOND = 20399.1461 ANGLE = 1306.8165 DIHED = 5845.6136
VDWAALS = 46895.4952 EEL = -388920.4682 HBOND = 0.0000
1-4 VDW = 1948.6127 1-4 EEL = 24974.1331 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
16000 -2.8755E+05 6.8636E-02 1.4522E+01 D4 9596
BOND = 20401.0295 ANGLE = 1306.6976 DIHED = 5845.5282
VDWAALS = 46898.0465 EEL = -388928.5176 HBOND = 0.0000
1-4 VDW = 1948.5534 1-4 EEL = 24973.9238 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
16100 -2.8756E+05 3.2103E-02 5.2616E+00 D4 9596
BOND = 20400.6910 ANGLE = 1306.8072 DIHED = 5845.4430
VDWAALS = 46900.1102 EEL = -388934.1389 HBOND = 0.0000
1-4 VDW = 1948.4935 1-4 EEL = 24973.7230 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
16200 -2.8756E+05 2.3622E-02 2.5119E+00 H2 16146
BOND = 20401.5579 ANGLE = 1306.7990 DIHED = 5845.3585
VDWAALS = 46902.4466 EEL = -388941.0711 HBOND = 0.0000
1-4 VDW = 1948.4347 1-4 EEL = 24973.5260 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
16300 -2.8757E+05 3.1147E-02 5.0028E+00 D4 9596
BOND = 20401.8571 ANGLE = 1306.8553 DIHED = 5845.2715
VDWAALS = 46904.7716 EEL = -388947.5966 HBOND = 0.0000
1-4 VDW = 1948.3730 1-4 EEL = 24973.3258 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
16400 -2.8757E+05 2.5567E-02 3.1389E+00 D4 9596
BOND = 20402.7881 ANGLE = 1306.8457 DIHED = 5845.1861
VDWAALS = 46907.3385 EEL = -388954.8290 HBOND = 0.0000
1-4 VDW = 1948.3122 1-4 EEL = 24973.1306 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
16500 -2.8757E+05 7.4560E-02 1.5956E+01 D4 9596
BOND = 20404.0261 ANGLE = 1306.8220 DIHED = 5845.0994
VDWAALS = 46910.0104 EEL = -388962.1149 HBOND = 0.0000
1-4 VDW = 1948.2511 1-4 EEL = 24972.9391 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
16600 -2.8758E+05 6.2608E-02 1.3235E+01 D4 9596
BOND = 20403.3185 ANGLE = 1306.9755 DIHED = 5845.0111
VDWAALS = 46912.3017 EEL = -388967.2765 HBOND = 0.0000
1-4 VDW = 1948.1890 1-4 EEL = 24972.7520 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
16700 -2.8758E+05 5.2401E-02 1.0777E+01 D4 9596
BOND = 20404.8962 ANGLE = 1306.8961 DIHED = 5844.9218
VDWAALS = 46914.9928 EEL = -388974.7909 HBOND = 0.0000
1-4 VDW = 1948.1277 1-4 EEL = 24972.5653 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
16800 -2.8759E+05 2.6927E-02 4.0388E+00 D4 9596
BOND = 20404.7756 ANGLE = 1306.9906 DIHED = 5844.8333
VDWAALS = 46917.2534 EEL = -388980.1060 HBOND = 0.0000
1-4 VDW = 1948.0663 1-4 EEL = 24972.3866 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
16900 -2.8759E+05 9.7619E-02 2.1356E+01 D4 9596
BOND = 20404.7244 ANGLE = 1307.0983 DIHED = 5844.7402
VDWAALS = 46919.4335 EEL = -388985.3800 HBOND = 0.0000
1-4 VDW = 1948.0013 1-4 EEL = 24972.2027 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
17000 -2.8759E+05 8.2303E-02 1.7825E+01 D4 9596
BOND = 20406.8782 ANGLE = 1306.9553 DIHED = 5844.6487
VDWAALS = 46922.0376 EEL = -388993.0931 HBOND = 0.0000
1-4 VDW = 1947.9394 1-4 EEL = 24972.0228 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
17100 -2.8760E+05 6.9531E-02 1.4910E+01 D4 9596
BOND = 20405.9913 ANGLE = 1307.1422 DIHED = 5844.5524
VDWAALS = 46923.8194 EEL = -388997.3056 HBOND = 0.0000
1-4 VDW = 1947.8732 1-4 EEL = 24971.8451 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
17200 -2.8760E+05 5.9783E-02 1.2589E+01 D4 9596
BOND = 20407.6197 ANGLE = 1307.0439 DIHED = 5844.4570
VDWAALS = 46926.1488 EEL = -389004.2186 HBOND = 0.0000
1-4 VDW = 1947.8096 1-4 EEL = 24971.6709 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
17300 -2.8760E+05 5.1916E-02 1.0751E+01 D4 9596
BOND = 20407.1315 ANGLE = 1307.1949 DIHED = 5844.3606
VDWAALS = 46927.7642 EEL = -389008.4737 HBOND = 0.0000
1-4 VDW = 1947.7449 1-4 EEL = 24971.5065 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
17400 -2.8761E+05 2.0812E-02 1.4928E+00 D4 9596
BOND = 20408.0889 ANGLE = 1307.1725 DIHED = 5844.2630
VDWAALS = 46929.7670 EEL = -389014.4023 HBOND = 0.0000
1-4 VDW = 1947.6816 1-4 EEL = 24971.3443 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
17500 -2.8761E+05 3.1196E-02 5.4211E+00 D4 9596
BOND = 20408.2876 ANGLE = 1307.2392 DIHED = 5844.1617
VDWAALS = 46931.6036 EEL = -389019.5586 HBOND = 0.0000
1-4 VDW = 1947.6158 1-4 EEL = 24971.1819 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
17600 -2.8761E+05 2.3706E-02 2.9452E+00 D4 9596
BOND = 20409.1298 ANGLE = 1307.2422 DIHED = 5844.0588
VDWAALS = 46933.4882 EEL = -389025.2908 HBOND = 0.0000
1-4 VDW = 1947.5514 1-4 EEL = 24971.0234 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
17700 -2.8762E+05 6.8664E-02 1.4674E+01 D4 9596
BOND = 20410.1936 ANGLE = 1307.2313 DIHED = 5843.9541
VDWAALS = 46935.4089 EEL = -389031.1929 HBOND = 0.0000
1-4 VDW = 1947.4870 1-4 EEL = 24970.8685 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
17800 -2.8762E+05 5.7293E-02 1.2048E+01 D4 9596
BOND = 20409.5068 ANGLE = 1307.3891 DIHED = 5843.8461
VDWAALS = 46937.0240 EEL = -389035.3297 HBOND = 0.0000
1-4 VDW = 1947.4211 1-4 EEL = 24970.7180 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
17900 -2.8762E+05 3.4347E-02 6.3028E+00 D4 9596
BOND = 20410.7431 ANGLE = 1307.3467 DIHED = 5843.7364
VDWAALS = 46939.1411 EEL = -389041.6352 HBOND = 0.0000
1-4 VDW = 1947.3569 1-4 EEL = 24970.5713 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
18000 -2.8763E+05 4.2044E-02 8.3468E+00 D4 9596
BOND = 20410.6039 ANGLE = 1307.4543 DIHED = 5843.6251
VDWAALS = 46940.9179 EEL = -389046.2441 HBOND = 0.0000
1-4 VDW = 1947.2928 1-4 EEL = 24970.4317 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
18100 -2.8763E+05 2.0034E-02 1.1435E+00 D4 9596
BOND = 20411.4779 ANGLE = 1307.4568 DIHED = 5843.5082
VDWAALS = 46943.0005 EEL = -389052.1771 HBOND = 0.0000
1-4 VDW = 1947.2284 1-4 EEL = 24970.2901 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
18200 -2.8763E+05 7.6599E-02 1.6539E+01 D4 9596
BOND = 20412.6927 ANGLE = 1307.4260 DIHED = 5843.3870
VDWAALS = 46945.2409 EEL = -389058.4434 HBOND = 0.0000
1-4 VDW = 1947.1641 1-4 EEL = 24970.1521 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
18300 -2.8764E+05 6.6649E-02 1.4264E+01 D4 9596
BOND = 20411.8619 ANGLE = 1307.6189 DIHED = 5843.2604
VDWAALS = 46946.9506 EEL = -389062.4500 HBOND = 0.0000
1-4 VDW = 1947.0986 1-4 EEL = 24970.0196 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
18400 -2.8764E+05 5.4709E-02 1.1393E+01 D4 9596
BOND = 20413.4349 ANGLE = 1307.5581 DIHED = 5843.1284
VDWAALS = 46949.2370 EEL = -389069.1998 HBOND = 0.0000
1-4 VDW = 1947.0353 1-4 EEL = 24969.8890 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
18500 -2.8764E+05 2.7213E-02 4.2636E+00 D4 9596
BOND = 20413.1844 ANGLE = 1307.6733 DIHED = 5842.9898
VDWAALS = 46951.0266 EEL = -389073.8122 HBOND = 0.0000
1-4 VDW = 1946.9725 1-4 EEL = 24969.7681 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
18600 -2.8765E+05 3.6769E-02 6.9170E+00 D4 9596
BOND = 20414.1674 ANGLE = 1307.6796 DIHED = 5842.8380
VDWAALS = 46953.1380 EEL = -389079.8714 HBOND = 0.0000
1-4 VDW = 1946.9105 1-4 EEL = 24969.6488 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
18700 -2.8765E+05 2.6974E-02 4.1109E+00 D4 9596
BOND = 20414.1594 ANGLE = 1307.7838 DIHED = 5842.6773
VDWAALS = 46954.9724 EEL = -389084.8031 HBOND = 0.0000
1-4 VDW = 1946.8489 1-4 EEL = 24969.5357 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
18800 -2.8765E+05 7.4175E-02 1.5975E+01 D4 9596
BOND = 20414.2223 ANGLE = 1307.8973 DIHED = 5842.5009
VDWAALS = 46956.8071 EEL = -389089.7597 HBOND = 0.0000
1-4 VDW = 1946.7866 1-4 EEL = 24969.4255 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
18900 -2.8766E+05 6.2287E-02 1.3153E+01 D4 9596
BOND = 20415.9522 ANGLE = 1307.8328 DIHED = 5842.3076
VDWAALS = 46959.1356 EEL = -389096.8240 HBOND = 0.0000
1-4 VDW = 1946.7227 1-4 EEL = 24969.3133 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
19000 -2.8766E+05 5.3304E-02 1.1054E+01 D4 9596
BOND = 20415.3855 ANGLE = 1308.0036 DIHED = 5842.1024
VDWAALS = 46960.8712 EEL = -389101.2125 HBOND = 0.0000
1-4 VDW = 1946.6560 1-4 EEL = 24969.2039 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
19100 -2.8766E+05 2.6667E-02 3.9518E+00 D4 9596
BOND = 20416.5102 ANGLE = 1308.0081 DIHED = 5841.8821
VDWAALS = 46963.0157 EEL = -389107.5750 HBOND = 0.0000
1-4 VDW = 1946.5851 1-4 EEL = 24969.0835 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
19200 -2.8767E+05 3.3374E-02 6.0204E+00 D4 9596
BOND = 20416.6034 ANGLE = 1308.1249 DIHED = 5841.6550
VDWAALS = 46964.9202 EEL = -389112.6907 HBOND = 0.0000
1-4 VDW = 1946.5076 1-4 EEL = 24968.9525 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
19300 -2.8767E+05 2.0238E-02 1.1312E+00 H1 43970
BOND = 20417.4009 ANGLE = 1308.1655 DIHED = 5841.4316
VDWAALS = 46966.9568 EEL = -389118.5355 HBOND = 0.0000
1-4 VDW = 1946.4262 1-4 EEL = 24968.8074 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
19400 -2.8767E+05 7.0903E-02 1.5192E+01 D4 9596
BOND = 20418.5955 ANGLE = 1308.1755 DIHED = 5841.2172
VDWAALS = 46969.0744 EEL = -389124.6721 HBOND = 0.0000
1-4 VDW = 1946.3405 1-4 EEL = 24968.6505 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
19500 -2.8768E+05 6.3302E-02 1.3455E+01 D4 9596
BOND = 20417.8311 ANGLE = 1308.3641 DIHED = 5841.0120
VDWAALS = 46970.7883 EEL = -389128.7235 HBOND = 0.0000
1-4 VDW = 1946.2507 1-4 EEL = 24968.4836 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
19600 -2.8768E+05 2.8925E-02 4.7505E+00 D4 9596
BOND = 20419.0559 ANGLE = 1308.3503 DIHED = 5840.8210
VDWAALS = 46972.8572 EEL = -389134.8508 HBOND = 0.0000
1-4 VDW = 1946.1617 1-4 EEL = 24968.3091 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
19700 -2.8768E+05 2.6445E-02 4.0134E+00 D4 9596
BOND = 20419.1744 ANGLE = 1308.4555 DIHED = 5840.6382
VDWAALS = 46974.5928 EEL = -389139.6546 HBOND = 0.0000
1-4 VDW = 1946.0715 1-4 EEL = 24968.1331 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
19800 -2.8769E+05 2.0263E-02 1.2219E+00 D4 9596
BOND = 20419.8615 ANGLE = 1308.4941 DIHED = 5840.4692
VDWAALS = 46976.4310 EEL = -389145.0737 HBOND = 0.0000
1-4 VDW = 1945.9846 1-4 EEL = 24967.9623 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
19900 -2.8769E+05 7.8431E-02 1.6949E+01 D4 9596
BOND = 20421.1019 ANGLE = 1308.4862 DIHED = 5840.3078
VDWAALS = 46978.2863 EEL = -389151.0380 HBOND = 0.0000
1-4 VDW = 1945.8979 1-4 EEL = 24967.7940 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
20000 -2.8769E+05 6.7649E-02 1.4477E+01 D4 9596
BOND = 20420.1877 ANGLE = 1308.6878 DIHED = 5840.1554
VDWAALS = 46979.5928 EEL = -389154.6193 HBOND = 0.0000
1-4 VDW = 1945.8115 1-4 EEL = 24967.6364 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
20100 -2.8770E+05 5.8739E-02 1.2347E+01 D4 9596
BOND = 20421.7762 ANGLE = 1308.6326 DIHED = 5840.0125
VDWAALS = 46981.4429 EEL = -389160.9462 HBOND = 0.0000
1-4 VDW = 1945.7285 1-4 EEL = 24967.4832 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
20200 -2.8770E+05 5.0686E-02 1.0448E+01 D4 9596
BOND = 20421.2394 ANGLE = 1308.8007 DIHED = 5839.8772
VDWAALS = 46982.7149 EEL = -389164.7888 HBOND = 0.0000
1-4 VDW = 1945.6456 1-4 EEL = 24967.3420 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
20300 -2.8770E+05 3.5200E-02 6.4755E+00 D4 9596
BOND = 20422.3806 ANGLE = 1308.7892 DIHED = 5839.7480
VDWAALS = 46984.3366 EEL = -389170.6206 HBOND = 0.0000
1-4 VDW = 1945.5632 1-4 EEL = 24967.2035 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
20400 -2.8771E+05 9.1641E-02 1.9952E+01 D4 9596
BOND = 20423.5296 ANGLE = 1308.8007 DIHED = 5839.6259
VDWAALS = 46985.8550 EEL = -389176.2725 HBOND = 0.0000
1-4 VDW = 1945.4812 1-4 EEL = 24967.0707 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
20500 -2.8771E+05 2.2822E-02 2.4005E+00 D4 9596
BOND = 20423.0738 ANGLE = 1308.9446 DIHED = 5839.5110
VDWAALS = 46987.0109 EEL = -389180.4343 HBOND = 0.0000
1-4 VDW = 1945.4000 1-4 EEL = 24966.9475 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
20600 -2.8771E+05 6.4567E-02 1.3665E+01 D4 9596
BOND = 20424.0734 ANGLE = 1308.9700 DIHED = 5839.4013
VDWAALS = 46988.4708 EEL = -389186.0439 HBOND = 0.0000
1-4 VDW = 1945.3196 1-4 EEL = 24966.8263 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
20700 -2.8772E+05 3.3446E-02 5.9692E+00 D4 9596
BOND = 20423.5937 ANGLE = 1309.1196 DIHED = 5839.2981
VDWAALS = 46989.7144 EEL = -389190.2009 HBOND = 0.0000
1-4 VDW = 1945.2395 1-4 EEL = 24966.7137 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
20800 -2.8772E+05 2.6499E-02 3.8170E+00 D4 9596
BOND = 20424.4428 ANGLE = 1309.1445 DIHED = 5839.2007
VDWAALS = 46991.1887 EEL = -389195.7921 HBOND = 0.0000
1-4 VDW = 1945.1618 1-4 EEL = 24966.6062 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
20900 -2.8772E+05 2.0975E-02 1.3467E+00 D4 9596
BOND = 20424.6614 ANGLE = 1309.2328 DIHED = 5839.1097
VDWAALS = 46992.5890 EEL = -389200.7732 HBOND = 0.0000
1-4 VDW = 1945.0868 1-4 EEL = 24966.5072 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
21000 -2.8773E+05 8.6530E-02 1.8825E+01 D4 9596
BOND = 20424.5096 ANGLE = 1309.3784 DIHED = 5839.0204
VDWAALS = 46994.0917 EEL = -389205.4419 HBOND = 0.0000
1-4 VDW = 1945.0125 1-4 EEL = 24966.4146 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
21100 -2.8773E+05 7.0501E-02 1.5082E+01 D4 9596
BOND = 20426.3800 ANGLE = 1309.2758 DIHED = 5838.9373
VDWAALS = 46996.1920 EEL = -389212.6160 HBOND = 0.0000
1-4 VDW = 1944.9451 1-4 EEL = 24966.3310 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
21200 -2.8773E+05 6.1383E-02 1.2997E+01 D4 9596
BOND = 20425.6425 ANGLE = 1309.4453 DIHED = 5838.8572
VDWAALS = 46997.7861 EEL = -389216.8509 HBOND = 0.0000
1-4 VDW = 1944.8822 1-4 EEL = 24966.2637 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
21300 -2.8774E+05 5.1537E-02 1.0615E+01 D4 9596
BOND = 20427.1390 ANGLE = 1309.3764 DIHED = 5838.7808
VDWAALS = 47000.0660 EEL = -389223.7554 HBOND = 0.0000
1-4 VDW = 1944.8247 1-4 EEL = 24966.2012 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
21400 -2.8774E+05 4.6026E-02 9.3137E+00 D4 9596
BOND = 20426.7885 ANGLE = 1309.4921 DIHED = 5838.7072
VDWAALS = 47002.0131 EEL = -389228.5427 HBOND = 0.0000
1-4 VDW = 1944.7707 1-4 EEL = 24966.1485 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
21500 -2.8774E+05 3.3496E-02 6.0683E+00 D4 9596
BOND = 20427.9983 ANGLE = 1309.4539 DIHED = 5838.6339
VDWAALS = 47004.4525 EEL = -389235.3092 HBOND = 0.0000
1-4 VDW = 1944.7196 1-4 EEL = 24966.1003 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
21600 -2.8775E+05 2.0114E-02 1.2328E+00 D4 9596
BOND = 20428.2574 ANGLE = 1309.5138 DIHED = 5838.5612
VDWAALS = 47006.7025 EEL = -389240.9190 HBOND = 0.0000
1-4 VDW = 1944.6711 1-4 EEL = 24966.0581 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
21700 -2.8775E+05 6.7745E-02 1.4527E+01 D4 9596
BOND = 20428.3707 ANGLE = 1309.6026 DIHED = 5838.4890
VDWAALS = 47008.9146 EEL = -389246.3619 HBOND = 0.0000
1-4 VDW = 1944.6220 1-4 EEL = 24966.0172 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
21800 -2.8775E+05 6.3427E-02 1.3489E+01 D4 9596
BOND = 20430.1811 ANGLE = 1309.5083 DIHED = 5838.4175
VDWAALS = 47011.6198 EEL = -389253.7942 HBOND = 0.0000
1-4 VDW = 1944.5739 1-4 EEL = 24965.9733 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
21900 -2.8776E+05 5.1379E-02 1.0686E+01 D4 9596
BOND = 20429.7516 ANGLE = 1309.6510 DIHED = 5838.3477
VDWAALS = 47013.7916 EEL = -389258.5977 HBOND = 0.0000
1-4 VDW = 1944.5239 1-4 EEL = 24965.9310 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
22000 -2.8776E+05 1.9989E-02 1.5203E+00 D4 9596
BOND = 20430.8617 ANGLE = 1309.6335 DIHED = 5838.2789
VDWAALS = 47016.3488 EEL = -389265.1774 HBOND = 0.0000
1-4 VDW = 1944.4742 1-4 EEL = 24965.8842 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
22100 -2.8776E+05 1.9357E-02 1.2367E+00 D4 9596
BOND = 20431.3760 ANGLE = 1309.6874 DIHED = 5838.2100
VDWAALS = 47018.8243 EEL = -389271.0638 HBOND = 0.0000
1-4 VDW = 1944.4226 1-4 EEL = 24965.8354 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
22200 -2.8777E+05 1.8817E-02 8.6477E-01 D4 9596
BOND = 20432.0853 ANGLE = 1309.7229 DIHED = 5838.1435
VDWAALS = 47021.3027 EEL = -389277.0539 HBOND = 0.0000
1-4 VDW = 1944.3708 1-4 EEL = 24965.7823 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
22300 -2.8777E+05 2.0373E-02 2.0364E+00 D4 9596
BOND = 20432.5677 ANGLE = 1309.7838 DIHED = 5838.0792
VDWAALS = 47023.7035 EEL = -389282.7640 HBOND = 0.0000
1-4 VDW = 1944.3175 1-4 EEL = 24965.7250 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
22400 -2.8777E+05 5.6953E-02 1.2075E+01 D4 9596
BOND = 20432.7813 ANGLE = 1309.8824 DIHED = 5838.0175
VDWAALS = 47025.9334 EEL = -389287.9289 HBOND = 0.0000
1-4 VDW = 1944.2641 1-4 EEL = 24965.6684 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
22500 -2.8777E+05 4.9550E-02 1.0288E+01 D4 9596
BOND = 20434.2840 ANGLE = 1309.8270 DIHED = 5837.9565
VDWAALS = 47028.5247 EEL = -389294.6828 HBOND = 0.0000
1-4 VDW = 1944.2095 1-4 EEL = 24965.6049 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
22600 -2.8778E+05 4.2376E-02 8.5839E+00 D4 9596
BOND = 20434.0455 ANGLE = 1309.9720 DIHED = 5837.8981
VDWAALS = 47030.5902 EEL = -389299.2337 HBOND = 0.0000
1-4 VDW = 1944.1548 1-4 EEL = 24965.5418 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
22700 -2.8778E+05 2.1654E-02 2.6614E+00 D4 9596
BOND = 20435.0447 ANGLE = 1309.9715 DIHED = 5837.8409
VDWAALS = 47032.9960 EEL = -389305.2456 HBOND = 0.0000
1-4 VDW = 1944.1004 1-4 EEL = 24965.4749 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
22800 -2.8778E+05 2.2280E-02 2.9412E+00 D4 9596
BOND = 20435.3525 ANGLE = 1310.0522 DIHED = 5837.7852
VDWAALS = 47035.2112 EEL = -389310.5042 HBOND = 0.0000
1-4 VDW = 1944.0450 1-4 EEL = 24965.4068 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
22900 -2.8779E+05 7.3810E-02 1.6006E+01 D4 9596
BOND = 20435.4366 ANGLE = 1310.1728 DIHED = 5837.7303
VDWAALS = 47037.3403 EEL = -389315.4270 HBOND = 0.0000
1-4 VDW = 1943.9895 1-4 EEL = 24965.3378 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
23000 -2.8779E+05 5.9204E-02 1.2568E+01 D4 9596
BOND = 20437.1404 ANGLE = 1310.0926 DIHED = 5837.6764
VDWAALS = 47039.9429 EEL = -389322.2768 HBOND = 0.0000
1-4 VDW = 1943.9358 1-4 EEL = 24965.2638 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
23100 -2.8779E+05 3.3529E-02 6.3055E+00 D4 9596
BOND = 20436.8192 ANGLE = 1310.2305 DIHED = 5837.6234
VDWAALS = 47042.0357 EEL = -389326.8645 HBOND = 0.0000
1-4 VDW = 1943.8815 1-4 EEL = 24965.1911 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
23200 -2.8779E+05 3.9182E-02 7.7126E+00 D4 9596
BOND = 20437.9487 ANGLE = 1310.2213 DIHED = 5837.5708
VDWAALS = 47044.4594 EEL = -389333.0595 HBOND = 0.0000
1-4 VDW = 1943.8288 1-4 EEL = 24965.1164 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
23300 -2.8780E+05 8.4600E-02 1.8418E+01 D4 9596
BOND = 20439.0008 ANGLE = 1310.2236 DIHED = 5837.5184
VDWAALS = 47046.7138 EEL = -389339.0842 HBOND = 0.0000
1-4 VDW = 1943.7779 1-4 EEL = 24965.0429 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
23400 -2.8780E+05 7.2987E-02 1.5772E+01 D4 9596
BOND = 20438.0230 ANGLE = 1310.4312 DIHED = 5837.4643
VDWAALS = 47048.5390 EEL = -389342.9243 HBOND = 0.0000
1-4 VDW = 1943.7263 1-4 EEL = 24964.9738 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
23500 -2.8780E+05 6.8724E-02 1.4727E+01 D4 9596
BOND = 20439.8333 ANGLE = 1310.3503 DIHED = 5837.4093
VDWAALS = 47050.9689 EEL = -389349.9355 HBOND = 0.0000
1-4 VDW = 1943.6757 1-4 EEL = 24964.8991 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
23600 -2.8781E+05 3.1455E-02 5.5962E+00 D4 9596
BOND = 20439.3884 ANGLE = 1310.4869 DIHED = 5837.3530
VDWAALS = 47052.8161 EEL = -389354.5185 HBOND = 0.0000
1-4 VDW = 1943.6245 1-4 EEL = 24964.8302 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
23700 -2.8781E+05 4.5728E-02 9.2423E+00 D4 9596
BOND = 20440.5607 ANGLE = 1310.4763 DIHED = 5837.2973
VDWAALS = 47054.9443 EEL = -389360.8318 HBOND = 0.0000
1-4 VDW = 1943.5756 1-4 EEL = 24964.7610 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
23800 -2.8781E+05 3.3121E-02 6.0434E+00 D4 9596
BOND = 20440.3870 ANGLE = 1310.5898 DIHED = 5837.2416
VDWAALS = 47056.8344 EEL = -389365.7096 HBOND = 0.0000
1-4 VDW = 1943.5267 1-4 EEL = 24964.6958 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
23900 -2.8782E+05 8.1642E-02 1.7743E+01 D4 9596
BOND = 20440.5022 ANGLE = 1310.6915 DIHED = 5837.1857
VDWAALS = 47058.8084 EEL = -389370.7692 HBOND = 0.0000
1-4 VDW = 1943.4787 1-4 EEL = 24964.6314 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
24000 -2.8782E+05 2.0620E-02 1.8688E+00 D4 9596
BOND = 20441.6125 ANGLE = 1310.6661 DIHED = 5837.1307
VDWAALS = 47061.1428 EEL = -389377.2568 HBOND = 0.0000
1-4 VDW = 1943.4317 1-4 EEL = 24964.5673 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
24100 -2.8782E+05 6.5625E-02 1.4070E+01 D4 9596
BOND = 20441.7127 ANGLE = 1310.7670 DIHED = 5837.0750
VDWAALS = 47063.4472 EEL = -389382.5783 HBOND = 0.0000
1-4 VDW = 1943.3838 1-4 EEL = 24964.5040 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
24200 -2.8782E+05 4.9912E-02 1.0350E+01 D4 9596
BOND = 20443.2902 ANGLE = 1310.7057 DIHED = 5837.0226
VDWAALS = 47066.0493 EEL = -389389.4490 HBOND = 0.0000
1-4 VDW = 1943.3379 1-4 EEL = 24964.4404 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
24300 -2.8783E+05 4.4163E-02 9.0279E+00 D4 9596
BOND = 20443.0248 ANGLE = 1310.8395 DIHED = 5836.9696
VDWAALS = 47068.4089 EEL = -389394.3752 HBOND = 0.0000
1-4 VDW = 1943.2884 1-4 EEL = 24964.3775 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
24400 -2.8783E+05 1.8518E-02 1.1290E+00 D4 9596
BOND = 20443.9757 ANGLE = 1310.8372 DIHED = 5836.9195
VDWAALS = 47070.8850 EEL = -389400.4351 HBOND = 0.0000
1-4 VDW = 1943.2398 1-4 EEL = 24964.3117 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
24500 -2.8783E+05 2.3724E-02 3.5618E+00 D4 9596
BOND = 20444.3338 ANGLE = 1310.9042 DIHED = 5836.8703
VDWAALS = 47073.2139 EEL = -389405.8615 HBOND = 0.0000
1-4 VDW = 1943.1883 1-4 EEL = 24964.2405 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
24600 -2.8784E+05 6.5294E-02 1.4067E+01 D4 9596
BOND = 20444.4889 ANGLE = 1311.0013 DIHED = 5836.8254
VDWAALS = 47075.3460 EEL = -389410.6371 HBOND = 0.0000
1-4 VDW = 1943.1381 1-4 EEL = 24964.1695 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
24700 -2.8784E+05 5.7172E-02 1.2133E+01 D4 9596
BOND = 20446.1184 ANGLE = 1310.9254 DIHED = 5836.7829
VDWAALS = 47077.7538 EEL = -389417.0257 HBOND = 0.0000
1-4 VDW = 1943.0876 1-4 EEL = 24964.0928 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
24800 -2.8784E+05 4.6874E-02 9.7402E+00 D4 9596
BOND = 20445.6955 ANGLE = 1311.0651 DIHED = 5836.7416
VDWAALS = 47079.7493 EEL = -389421.2272 HBOND = 0.0000
1-4 VDW = 1943.0351 1-4 EEL = 24964.0156 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
24900 -2.8784E+05 1.8579E-02 1.4764E+00 D4 9596
BOND = 20446.6694 ANGLE = 1311.0563 DIHED = 5836.7035
VDWAALS = 47082.0184 EEL = -389426.9075 HBOND = 0.0000
1-4 VDW = 1942.9845 1-4 EEL = 24963.9332 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
25000 -2.8785E+05 3.1615E-02 5.9216E+00 D4 9596
BOND = 20446.8972 ANGLE = 1311.1288 DIHED = 5836.6664
VDWAALS = 47084.1712 EEL = -389431.7353 HBOND = 0.0000
1-4 VDW = 1942.9322 1-4 EEL = 24963.8482 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
25100 -2.8785E+05 2.2015E-02 3.0211E+00 D4 9596
BOND = 20447.8164 ANGLE = 1311.1334 DIHED = 5836.6324
VDWAALS = 47086.4359 EEL = -389437.3467 HBOND = 0.0000
1-4 VDW = 1942.8810 1-4 EEL = 24963.7606 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
25200 -2.8785E+05 6.4013E-02 1.3740E+01 D4 9596
BOND = 20448.8845 ANGLE = 1311.1279 DIHED = 5836.6003
VDWAALS = 47088.7551 EEL = -389443.0944 HBOND = 0.0000
1-4 VDW = 1942.8295 1-4 EEL = 24963.6690 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
25300 -2.8785E+05 5.2961E-02 1.1196E+01 D4 9596
BOND = 20448.3338 ANGLE = 1311.2765 DIHED = 5836.5702
VDWAALS = 47090.6931 EEL = -389447.1015 HBOND = 0.0000
1-4 VDW = 1942.7770 1-4 EEL = 24963.5762 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
25400 -2.8786E+05 4.6871E-02 9.7144E+00 D4 9596
BOND = 20449.7623 ANGLE = 1311.2210 DIHED = 5836.5420
VDWAALS = 47093.0826 EEL = -389453.3196 HBOND = 0.0000
1-4 VDW = 1942.7268 1-4 EEL = 24963.4783 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
25500 -2.8786E+05 4.0261E-02 8.1539E+00 D4 9596
BOND = 20449.5283 ANGLE = 1311.3400 DIHED = 5836.5158
VDWAALS = 47095.0877 EEL = -389457.6191 HBOND = 0.0000
1-4 VDW = 1942.6768 1-4 EEL = 24963.3808 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
25600 -2.8786E+05 1.7741E-02 1.0699E+00 D4 9596
BOND = 20450.4115 ANGLE = 1311.3314 DIHED = 5836.4918
VDWAALS = 47097.3223 EEL = -389463.1037 HBOND = 0.0000
1-4 VDW = 1942.6290 1-4 EEL = 24963.2822 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
25700 -2.8786E+05 1.7600E-02 1.0867E+00 D4 9596
BOND = 20450.8273 ANGLE = 1311.3746 DIHED = 5836.4688
VDWAALS = 47099.3975 EEL = -389467.9508 HBOND = 0.0000
1-4 VDW = 1942.5815 1-4 EEL = 24963.1827 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
25800 -2.8787E+05 5.9426E-02 1.2748E+01 D4 9596
BOND = 20450.8916 ANGLE = 1311.4604 DIHED = 5836.4470
VDWAALS = 47101.3165 EEL = -389472.2839 HBOND = 0.0000
1-4 VDW = 1942.5349 1-4 EEL = 24963.0815 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
25900 -2.8787E+05 5.2918E-02 1.1192E+01 D4 9596
BOND = 20452.3838 ANGLE = 1311.3822 DIHED = 5836.4270
VDWAALS = 47103.5824 EEL = -389478.2753 HBOND = 0.0000
1-4 VDW = 1942.4898 1-4 EEL = 24962.9782 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
26000 -2.8787E+05 4.3894E-02 9.0904E+00 D4 9596
BOND = 20451.9704 ANGLE = 1311.5032 DIHED = 5836.4083
VDWAALS = 47105.2920 EEL = -389481.9057 HBOND = 0.0000
1-4 VDW = 1942.4441 1-4 EEL = 24962.8778 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
26100 -2.8787E+05 3.8706E-02 7.7989E+00 D4 9596
BOND = 20453.1412 ANGLE = 1311.4557 DIHED = 5836.3914
VDWAALS = 47107.3581 EEL = -389487.2890 HBOND = 0.0000
1-4 VDW = 1942.4002 1-4 EEL = 24962.7764 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
26200 -2.8788E+05 7.9437E-02 1.7336E+01 D4 9596
BOND = 20454.0726 ANGLE = 1311.4421 DIHED = 5836.3759
VDWAALS = 47109.2237 EEL = -389492.2427 HBOND = 0.0000
1-4 VDW = 1942.3568 1-4 EEL = 24962.6773 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
26300 -2.8788E+05 6.8063E-02 1.4777E+01 D4 9596
BOND = 20453.1340 ANGLE = 1311.6248 DIHED = 5836.3617
VDWAALS = 47110.6545 EEL = -389495.0868 HBOND = 0.0000
1-4 VDW = 1942.3126 1-4 EEL = 24962.5819 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
26400 -2.8788E+05 1.7494E-02 1.5066E+00 D4 9596
BOND = 20454.0369 ANGLE = 1311.5883 DIHED = 5836.3483
VDWAALS = 47112.5440 EEL = -389500.0023 HBOND = 0.0000
1-4 VDW = 1942.2692 1-4 EEL = 24962.4814 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
26500 -2.8788E+05 4.8855E-02 1.0323E+01 D4 9596
BOND = 20454.1230 ANGLE = 1311.6630 DIHED = 5836.3369
VDWAALS = 47114.1102 EEL = -389503.7471 HBOND = 0.0000
1-4 VDW = 1942.2256 1-4 EEL = 24962.3839 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
26600 -2.8789E+05 4.2134E-02 8.6922E+00 D4 9596
BOND = 20455.3377 ANGLE = 1311.6071 DIHED = 5836.3260
VDWAALS = 47116.1078 EEL = -389508.9619 HBOND = 0.0000
1-4 VDW = 1942.1817 1-4 EEL = 24962.2826 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
26700 -2.8789E+05 3.7178E-02 7.5329E+00 D4 9596
BOND = 20455.0686 ANGLE = 1311.7187 DIHED = 5836.3159
VDWAALS = 47117.6962 EEL = -389512.4353 HBOND = 0.0000
1-4 VDW = 1942.1370 1-4 EEL = 24962.1834 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
26800 -2.8789E+05 1.6497E-02 1.0870E+00 D4 9596
BOND = 20455.8230 ANGLE = 1311.7136 DIHED = 5836.3069
VDWAALS = 47119.5154 EEL = -389517.0325 HBOND = 0.0000
1-4 VDW = 1942.0936 1-4 EEL = 24962.0840 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
26900 -2.8789E+05 1.8732E-02 2.3191E+00 D4 9596
BOND = 20456.0943 ANGLE = 1311.7652 DIHED = 5836.2981
VDWAALS = 47121.2662 EEL = -389521.0612 HBOND = 0.0000
1-4 VDW = 1942.0486 1-4 EEL = 24961.9840 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
27000 -2.8789E+05 5.2653E-02 1.1249E+01 D4 9596
BOND = 20456.1615 ANGLE = 1311.8413 DIHED = 5836.2900
VDWAALS = 47122.8720 EEL = -389524.7220 HBOND = 0.0000
1-4 VDW = 1942.0049 1-4 EEL = 24961.8871 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
27100 -2.8790E+05 4.7317E-02 9.9587E+00 D4 9596
BOND = 20457.4609 ANGLE = 1311.7822 DIHED = 5836.2834
VDWAALS = 47124.8006 EEL = -389529.7969 HBOND = 0.0000
1-4 VDW = 1941.9618 1-4 EEL = 24961.7871 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
27200 -2.8790E+05 2.7969E-02 5.2137E+00 D4 9596
BOND = 20457.1927 ANGLE = 1311.8861 DIHED = 5836.2765
VDWAALS = 47126.3262 EEL = -389533.1656 HBOND = 0.0000
1-4 VDW = 1941.9168 1-4 EEL = 24961.6877 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
27300 -2.8790E+05 3.5351E-02 7.0709E+00 D4 9596
BOND = 20458.1162 ANGLE = 1311.8659 DIHED = 5836.2703
VDWAALS = 47128.0799 EEL = -389537.7526 HBOND = 0.0000
1-4 VDW = 1941.8747 1-4 EEL = 24961.5888 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
27400 -2.8790E+05 2.5311E-02 4.4687E+00 D4 9596
BOND = 20458.0054 ANGLE = 1311.9530 DIHED = 5836.2648
VDWAALS = 47129.5947 EEL = -389541.1658 HBOND = 0.0000
1-4 VDW = 1941.8322 1-4 EEL = 24961.4922 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
27500 -2.8790E+05 1.8655E-02 2.2356E+00 D4 9596
BOND = 20458.6773 ANGLE = 1311.9566 DIHED = 5836.2596
VDWAALS = 47131.2008 EEL = -389545.4231 HBOND = 0.0000
1-4 VDW = 1941.7906 1-4 EEL = 24961.3951 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
27600 -2.8791E+05 5.3477E-02 1.1387E+01 D4 9596
BOND = 20459.5081 ANGLE = 1311.9499 DIHED = 5836.2541
VDWAALS = 47132.9501 EEL = -389549.9632 HBOND = 0.0000
1-4 VDW = 1941.7488 1-4 EEL = 24961.2943 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
27700 -2.8791E+05 4.5320E-02 9.4982E+00 D4 9596
BOND = 20458.9905 ANGLE = 1312.0751 DIHED = 5836.2492
VDWAALS = 47134.3195 EEL = -389552.9984 HBOND = 0.0000
1-4 VDW = 1941.7069 1-4 EEL = 24961.1981 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
27800 -2.8791E+05 2.6309E-02 4.6643E+00 D4 9596
BOND = 20459.9742 ANGLE = 1312.0426 DIHED = 5836.2439
VDWAALS = 47136.0903 EEL = -389557.7723 HBOND = 0.0000
1-4 VDW = 1941.6655 1-4 EEL = 24961.0990 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
27900 -2.8791E+05 2.9569E-02 5.5901E+00 D4 9596
BOND = 20459.9402 ANGLE = 1312.1185 DIHED = 5836.2385
VDWAALS = 47137.5858 EEL = -389561.3700 HBOND = 0.0000
1-4 VDW = 1941.6243 1-4 EEL = 24961.0015 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
28000 -2.8792E+05 1.6471E-02 1.3163E+00 H2 13425
BOND = 20460.6272 ANGLE = 1312.1201 DIHED = 5836.2338
VDWAALS = 47139.3335 EEL = -389565.8104 HBOND = 0.0000
1-4 VDW = 1941.5831 1-4 EEL = 24960.9043 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
28100 -2.8792E+05 6.0550E-02 1.3034E+01 D4 9596
BOND = 20461.6080 ANGLE = 1312.0947 DIHED = 5836.2288
VDWAALS = 47141.1313 EEL = -389570.4699 HBOND = 0.0000
1-4 VDW = 1941.5414 1-4 EEL = 24960.8040 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
28200 -2.8792E+05 5.2459E-02 1.1180E+01 D4 9596
BOND = 20460.9784 ANGLE = 1312.2348 DIHED = 5836.2248
VDWAALS = 47142.4898 EEL = -389573.3897 HBOND = 0.0000
1-4 VDW = 1941.4983 1-4 EEL = 24960.7071 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
28300 -2.8792E+05 2.8806E-02 5.3427E+00 D4 9596
BOND = 20462.0719 ANGLE = 1312.1910 DIHED = 5836.2210
VDWAALS = 47144.2618 EEL = -389578.2872 HBOND = 0.0000
1-4 VDW = 1941.4560 1-4 EEL = 24960.6069 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
28400 -2.8792E+05 1.7386E-02 1.5716E+00 D4 9596
BOND = 20462.1817 ANGLE = 1312.2532 DIHED = 5836.2171
VDWAALS = 47145.7172 EEL = -389581.9708 HBOND = 0.0000
1-4 VDW = 1941.4135 1-4 EEL = 24960.5077 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
28500 -2.8793E+05 7.9285E-02 1.7362E+01 D4 9596
BOND = 20462.0178 ANGLE = 1312.3566 DIHED = 5836.2137
VDWAALS = 47147.1313 EEL = -389585.2176 HBOND = 0.0000
1-4 VDW = 1941.3708 1-4 EEL = 24960.4094 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
28600 -2.8793E+05 6.9217E-02 1.5023E+01 D4 9596
BOND = 20463.7858 ANGLE = 1312.2433 DIHED = 5836.2102
VDWAALS = 47149.0624 EEL = -389590.8842 HBOND = 0.0000
1-4 VDW = 1941.3279 1-4 EEL = 24960.3046 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
28700 -2.8793E+05 5.8639E-02 1.2627E+01 D4 9596
BOND = 20462.9757 ANGLE = 1312.3987 DIHED = 5836.2072
VDWAALS = 47150.3513 EEL = -389593.5227 HBOND = 0.0000
1-4 VDW = 1941.2833 1-4 EEL = 24960.2051 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
28800 -2.8793E+05 4.8769E-02 1.0277E+01 D4 9596
BOND = 20464.3362 ANGLE = 1312.3310 DIHED = 5836.2039
VDWAALS = 47152.1618 EEL = -389598.6691 HBOND = 0.0000
1-4 VDW = 1941.2398 1-4 EEL = 24960.0999 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
28900 -2.8793E+05 2.7077E-02 4.9242E+00 D4 9596
BOND = 20464.0271 ANGLE = 1312.4289 DIHED = 5836.2004
VDWAALS = 47153.6138 EEL = -389601.9272 HBOND = 0.0000
1-4 VDW = 1941.1955 1-4 EEL = 24959.9964 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
29000 -2.8794E+05 2.0919E-02 3.0142E+00 D4 9596
BOND = 20464.7250 ANGLE = 1312.4263 DIHED = 5836.1968
VDWAALS = 47155.1856 EEL = -389606.1512 HBOND = 0.0000
1-4 VDW = 1941.1527 1-4 EEL = 24959.8924 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
29100 -2.8794E+05 7.6131E-02 1.6599E+01 D4 9596
BOND = 20465.7648 ANGLE = 1312.4004 DIHED = 5836.1934
VDWAALS = 47156.8486 EEL = -389610.7789 HBOND = 0.0000
1-4 VDW = 1941.1094 1-4 EEL = 24959.7859 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
29200 -2.8794E+05 1.9268E-02 2.3630E+00 D4 9596
BOND = 20465.4380 ANGLE = 1312.5003 DIHED = 5836.1901
VDWAALS = 47158.2972 EEL = -389614.1588 HBOND = 0.0000
1-4 VDW = 1941.0653 1-4 EEL = 24959.6802 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
29300 -2.8794E+05 5.4323E-02 1.1572E+01 D4 9596
BOND = 20466.2519 ANGLE = 1312.4949 DIHED = 5836.1865
VDWAALS = 47160.0292 EEL = -389618.6530 HBOND = 0.0000
1-4 VDW = 1941.0217 1-4 EEL = 24959.5738 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
29400 -2.8795E+05 4.9100E-02 1.0387E+01 D4 9596
BOND = 20465.6826 ANGLE = 1312.6304 DIHED = 5836.1830
VDWAALS = 47161.3694 EEL = -389621.6467 HBOND = 0.0000
1-4 VDW = 1940.9777 1-4 EEL = 24959.4675 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
29500 -2.8795E+05 1.7211E-02 1.5141E+00 D4 9596
BOND = 20466.5397 ANGLE = 1312.6162 DIHED = 5836.1799
VDWAALS = 47162.9817 EEL = -389626.1025 HBOND = 0.0000
1-4 VDW = 1940.9351 1-4 EEL = 24959.3608 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
29600 -2.8795E+05 2.0962E-02 3.1246E+00 D4 9596
BOND = 20466.7382 ANGLE = 1312.6768 DIHED = 5836.1767
VDWAALS = 47164.4337 EEL = -389629.8332 HBOND = 0.0000
1-4 VDW = 1940.8913 1-4 EEL = 24959.2540 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
29700 -2.8795E+05 2.4759E-02 4.2732E+00 D4 9596
BOND = 20467.4409 ANGLE = 1312.6830 DIHED = 5836.1725
VDWAALS = 47165.9765 EEL = -389634.0118 HBOND = 0.0000
1-4 VDW = 1940.8479 1-4 EEL = 24959.1463 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
29800 -2.8795E+05 6.2812E-02 1.3570E+01 D4 9596
BOND = 20468.2807 ANGLE = 1312.6834 DIHED = 5836.1681
VDWAALS = 47167.4764 EEL = -389638.2340 HBOND = 0.0000
1-4 VDW = 1940.8047 1-4 EEL = 24959.0386 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
29900 -2.8796E+05 5.3834E-02 1.1534E+01 D4 9596
BOND = 20467.5869 ANGLE = 1312.8432 DIHED = 5836.1635
VDWAALS = 47168.5239 EEL = -389640.6919 HBOND = 0.0000
1-4 VDW = 1940.7604 1-4 EEL = 24958.9318 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
30000 -2.8796E+05 4.9813E-02 1.0560E+01 D4 9596
BOND = 20468.8994 ANGLE = 1312.7858 DIHED = 5836.1585
VDWAALS = 47170.0504 EEL = -389645.4054 HBOND = 0.0000
1-4 VDW = 1940.7177 1-4 EEL = 24958.8215 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
30100 -2.8796E+05 3.9918E-02 8.2542E+00 D4 9596
BOND = 20468.4665 ANGLE = 1312.9181 DIHED = 5836.1527
VDWAALS = 47171.0906 EEL = -389648.0744 HBOND = 0.0000
1-4 VDW = 1940.6740 1-4 EEL = 24958.7137 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
30200 -2.8796E+05 3.2535E-02 6.4028E+00 D4 9596
BOND = 20469.4557 ANGLE = 1312.8983 DIHED = 5836.1463
VDWAALS = 47172.4452 EEL = -389652.2456 HBOND = 0.0000
1-4 VDW = 1940.6312 1-4 EEL = 24958.6022 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
30300 -2.8796E+05 6.9705E-02 1.5165E+01 D4 9596
BOND = 20470.2801 ANGLE = 1312.9128 DIHED = 5836.1397
VDWAALS = 47173.7122 EEL = -389656.1231 HBOND = 0.0000
1-4 VDW = 1940.5897 1-4 EEL = 24958.4913 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
30400 -2.8797E+05 1.6049E-02 1.1118E+00 D4 9596
BOND = 20469.9676 ANGLE = 1313.0222 DIHED = 5836.1328
VDWAALS = 47174.7382 EEL = -389658.8121 HBOND = 0.0000
1-4 VDW = 1940.5484 1-4 EEL = 24958.3818 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
30500 -2.8797E+05 5.1239E-02 1.0901E+01 D4 9596
BOND = 20470.8024 ANGLE = 1313.0294 DIHED = 5836.1245
VDWAALS = 47175.9725 EEL = -389662.6842 HBOND = 0.0000
1-4 VDW = 1940.5074 1-4 EEL = 24958.2691 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
30600 -2.8797E+05 4.4038E-02 9.2245E+00 D4 9596
BOND = 20470.3107 ANGLE = 1313.1712 DIHED = 5836.1156
VDWAALS = 47176.8847 EEL = -389665.1196 HBOND = 0.0000
1-4 VDW = 1940.4670 1-4 EEL = 24958.1603 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
30700 -2.8797E+05 3.2528E-02 6.3550E+00 D4 9596
BOND = 20471.3491 ANGLE = 1313.1547 DIHED = 5836.1054
VDWAALS = 47178.1440 EEL = -389669.3177 HBOND = 0.0000
1-4 VDW = 1940.4282 1-4 EEL = 24958.0497 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
30800 -2.8797E+05 2.8204E-02 5.2288E+00 D4 9596
BOND = 20471.2340 ANGLE = 1313.2578 DIHED = 5836.0947
VDWAALS = 47179.1321 EEL = -389672.2687 HBOND = 0.0000
1-4 VDW = 1940.3905 1-4 EEL = 24957.9445 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
30900 -2.8798E+05 1.9824E-02 2.5573E+00 D4 9596
BOND = 20471.9562 ANGLE = 1313.2757 DIHED = 5836.0821
VDWAALS = 47180.2721 EEL = -389676.1822 HBOND = 0.0000
1-4 VDW = 1940.3537 1-4 EEL = 24957.8372 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
31000 -2.8798E+05 5.7880E-02 1.2369E+01 D4 9596
BOND = 20472.8359 ANGLE = 1313.2864 DIHED = 5836.0688
VDWAALS = 47181.4104 EEL = -389680.3273 HBOND = 0.0000
1-4 VDW = 1940.3184 1-4 EEL = 24957.7328 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
31100 -2.8798E+05 5.1577E-02 1.0928E+01 D4 9596
BOND = 20472.2275 ANGLE = 1313.4413 DIHED = 5836.0549
VDWAALS = 47182.3087 EEL = -389682.9721 HBOND = 0.0000
1-4 VDW = 1940.2830 1-4 EEL = 24957.6318 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
31200 -2.8798E+05 2.6522E-02 4.6112E+00 D4 9596
BOND = 20473.2608 ANGLE = 1313.4206 DIHED = 5836.0402
VDWAALS = 47183.6644 EEL = -389687.5847 HBOND = 0.0000
1-4 VDW = 1940.2500 1-4 EEL = 24957.5302 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
31300 -2.8799E+05 2.1772E-02 3.2175E+00 D4 9596
BOND = 20473.3349 ANGLE = 1313.5070 DIHED = 5836.0249
VDWAALS = 47184.9088 EEL = -389691.2000 HBOND = 0.0000
1-4 VDW = 1940.2173 1-4 EEL = 24957.4326 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
31400 -2.8799E+05 7.4530E-02 1.6262E+01 D4 9596
BOND = 20473.2941 ANGLE = 1313.6205 DIHED = 5836.0082
VDWAALS = 47186.1696 EEL = -389694.6018 HBOND = 0.0000
1-4 VDW = 1940.1856 1-4 EEL = 24957.3364 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
31500 -2.8799E+05 1.6795E-02 1.1536E+00 D4 9596
BOND = 20474.2749 ANGLE = 1313.6026 DIHED = 5835.9903
VDWAALS = 47187.8381 EEL = -389699.4119 HBOND = 0.0000
1-4 VDW = 1940.1551 1-4 EEL = 24957.2390 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
31600 -2.8799E+05 5.5520E-02 1.1895E+01 D4 9596
BOND = 20474.2918 ANGLE = 1313.7039 DIHED = 5835.9712
VDWAALS = 47189.2427 EEL = -389702.9969 HBOND = 0.0000
1-4 VDW = 1940.1254 1-4 EEL = 24957.1478 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
31700 -2.8799E+05 4.9177E-02 1.0373E+01 D4 9596
BOND = 20475.6559 ANGLE = 1313.6556 DIHED = 5835.9509
VDWAALS = 47190.9526 EEL = -389708.1091 HBOND = 0.0000
1-4 VDW = 1940.0976 1-4 EEL = 24957.0552 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
31800 -2.8800E+05 2.2933E-02 3.7018E+00 D4 9596
BOND = 20475.4464 ANGLE = 1313.7715 DIHED = 5835.9297
VDWAALS = 47192.2690 EEL = -389711.3989 HBOND = 0.0000
1-4 VDW = 1940.0692 1-4 EEL = 24956.9657 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
31900 -2.8800E+05 3.3485E-02 6.5454E+00 D4 9596
BOND = 20476.3243 ANGLE = 1313.7805 DIHED = 5835.9081
VDWAALS = 47193.8086 EEL = -389715.9133 HBOND = 0.0000
1-4 VDW = 1940.0425 1-4 EEL = 24956.8756 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
32000 -2.8800E+05 2.1361E-02 3.1665E+00 D4 9596
BOND = 20476.3066 ANGLE = 1313.8727 DIHED = 5835.8862
VDWAALS = 47195.1205 EEL = -389719.3574 HBOND = 0.0000
1-4 VDW = 1940.0170 1-4 EEL = 24956.7904 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
32100 -2.8800E+05 6.1192E-02 1.3203E+01 D4 9596
BOND = 20476.3727 ANGLE = 1313.9745 DIHED = 5835.8640
VDWAALS = 47196.3959 EEL = -389722.8983 HBOND = 0.0000
1-4 VDW = 1939.9915 1-4 EEL = 24956.7040 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
32200 -2.8801E+05 5.8917E-02 1.2633E+01 D4 9596
BOND = 20477.9020 ANGLE = 1313.9113 DIHED = 5835.8426
VDWAALS = 47198.1128 EEL = -389728.1523 HBOND = 0.0000
1-4 VDW = 1939.9672 1-4 EEL = 24956.6163 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
32300 -2.8801E+05 4.5880E-02 9.6100E+00 D4 9596
BOND = 20477.3551 ANGLE = 1314.0649 DIHED = 5835.8221
VDWAALS = 47199.3204 EEL = -389731.0990 HBOND = 0.0000
1-4 VDW = 1939.9427 1-4 EEL = 24956.5352 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
32400 -2.8801E+05 1.7289E-02 1.3382E+00 D4 9596
BOND = 20478.2116 ANGLE = 1314.0669 DIHED = 5835.8028
VDWAALS = 47200.9148 EEL = -389735.7278 HBOND = 0.0000
1-4 VDW = 1939.9194 1-4 EEL = 24956.4490 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
32500 -2.8801E+05 2.0097E-02 2.6641E+00 D4 9596
BOND = 20478.4750 ANGLE = 1314.1386 DIHED = 5835.7846
VDWAALS = 47202.4296 EEL = -389739.7018 HBOND = 0.0000
1-4 VDW = 1939.8958 1-4 EEL = 24956.3649 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
32600 -2.8801E+05 2.1560E-02 3.1592E+00 D4 9596
BOND = 20479.1711 ANGLE = 1314.1681 DIHED = 5835.7674
VDWAALS = 47204.0887 EEL = -389744.1841 HBOND = 0.0000
1-4 VDW = 1939.8726 1-4 EEL = 24956.2808 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
32700 -2.8802E+05 1.7775E-02 1.7045E+00 D4 9596
BOND = 20479.4186 ANGLE = 1314.2461 DIHED = 5835.7511
VDWAALS = 47205.8423 EEL = -389748.3764 HBOND = 0.0000
1-4 VDW = 1939.8496 1-4 EEL = 24956.1969 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
32800 -2.8802E+05 5.0591E-02 1.0737E+01 D4 9596
BOND = 20479.5253 ANGLE = 1314.3419 DIHED = 5835.7363
VDWAALS = 47207.6057 EEL = -389752.3833 HBOND = 0.0000
1-4 VDW = 1939.8268 1-4 EEL = 24956.1117 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
32900 -2.8802E+05 4.1350E-02 8.5241E+00 D4 9596
BOND = 20480.8030 ANGLE = 1314.3150 DIHED = 5835.7223
VDWAALS = 47209.7087 EEL = -389757.8137 HBOND = 0.0000
1-4 VDW = 1939.8043 1-4 EEL = 24956.0252 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
33000 -2.8802E+05 2.1746E-02 3.4182E+00 D4 9596
BOND = 20480.7324 ANGLE = 1314.4279 DIHED = 5835.7098
VDWAALS = 47211.4964 EEL = -389761.6289 HBOND = 0.0000
1-4 VDW = 1939.7814 1-4 EEL = 24955.9414 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
33100 -2.8803E+05 1.9327E-02 2.5798E+00 D4 9596
BOND = 20481.4347 ANGLE = 1314.4607 DIHED = 5835.6979
VDWAALS = 47213.3967 EEL = -389766.2539 HBOND = 0.0000
1-4 VDW = 1939.7584 1-4 EEL = 24955.8536 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
33200 -2.8803E+05 6.7161E-02 1.4576E+01 D4 9596
BOND = 20482.4572 ANGLE = 1314.4695 DIHED = 5835.6868
VDWAALS = 47215.4306 EEL = -389771.1847 HBOND = 0.0000
1-4 VDW = 1939.7356 1-4 EEL = 24955.7646 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
33300 -2.8803E+05 1.7227E-02 1.6863E+00 D4 9596
BOND = 20482.2803 ANGLE = 1314.5933 DIHED = 5835.6771
VDWAALS = 47217.1625 EEL = -389774.9203 HBOND = 0.0000
1-4 VDW = 1939.7119 1-4 EEL = 24955.6770 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
33400 -2.8803E+05 5.4021E-02 1.1537E+01 D4 9596
BOND = 20483.1748 ANGLE = 1314.6148 DIHED = 5835.6688
VDWAALS = 47219.1032 EEL = -389779.7092 HBOND = 0.0000
1-4 VDW = 1939.6887 1-4 EEL = 24955.5874 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
33500 -2.8803E+05 4.0385E-02 8.3432E+00 D4 9596
BOND = 20482.7311 ANGLE = 1314.7715 DIHED = 5835.6614
VDWAALS = 47220.7390 EEL = -389783.0343 HBOND = 0.0000
1-4 VDW = 1939.6649 1-4 EEL = 24955.4971 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
33600 -2.8804E+05 2.0724E-02 3.0721E+00 D4 9596
BOND = 20483.6194 ANGLE = 1314.7881 DIHED = 5835.6552
VDWAALS = 47222.6765 EEL = -389787.8235 HBOND = 0.0000
1-4 VDW = 1939.6427 1-4 EEL = 24955.4065 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
33700 -2.8804E+05 1.5918E-02 9.7796E-01 D4 9596
BOND = 20483.8741 ANGLE = 1314.8765 DIHED = 5835.6499
VDWAALS = 47224.5473 EEL = -389791.9219 HBOND = 0.0000
1-4 VDW = 1939.6191 1-4 EEL = 24955.3130 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
33800 -2.8804E+05 6.4003E-02 1.3891E+01 D4 9596
BOND = 20483.8244 ANGLE = 1315.0057 DIHED = 5835.6461
VDWAALS = 47226.3703 EEL = -389795.7207 HBOND = 0.0000
1-4 VDW = 1939.5944 1-4 EEL = 24955.2196 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
33900 -2.8804E+05 5.5120E-02 1.1816E+01 D4 9596
BOND = 20485.3347 ANGLE = 1314.9622 DIHED = 5835.6438
VDWAALS = 47228.5350 EEL = -389801.2683 HBOND = 0.0000
1-4 VDW = 1939.5712 1-4 EEL = 24955.1255 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
34000 -2.8804E+05 4.6008E-02 9.7201E+00 D4 9596
BOND = 20484.8475 ANGLE = 1315.1371 DIHED = 5835.6430
VDWAALS = 47230.2263 EEL = -389804.5134 HBOND = 0.0000
1-4 VDW = 1939.5464 1-4 EEL = 24955.0328 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
34100 -2.8805E+05 2.3106E-02 3.9060E+00 D4 9596
BOND = 20485.8547 ANGLE = 1315.1550 DIHED = 5835.6442
VDWAALS = 47232.3808 EEL = -389809.5569 HBOND = 0.0000
1-4 VDW = 1939.5222 1-4 EEL = 24954.9387 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
34200 -2.8805E+05 1.8834E-02 2.5728E+00 D4 9596
BOND = 20486.0252 ANGLE = 1315.2626 DIHED = 5835.6476
VDWAALS = 47234.3324 EEL = -389813.5769 HBOND = 0.0000
1-4 VDW = 1939.4974 1-4 EEL = 24954.8487 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
34300 -2.8805E+05 2.4833E-02 4.4148E+00 D4 9596
BOND = 20486.7868 ANGLE = 1315.3101 DIHED = 5835.6541
VDWAALS = 47236.4323 EEL = -389818.3015 HBOND = 0.0000
1-4 VDW = 1939.4721 1-4 EEL = 24954.7610 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
34400 -2.8805E+05 1.8009E-02 2.2692E+00 D4 9596
BOND = 20486.9518 ANGLE = 1315.4188 DIHED = 5835.6638
VDWAALS = 47238.3780 EEL = -389822.3312 HBOND = 0.0000
1-4 VDW = 1939.4461 1-4 EEL = 24954.6774 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
34500 -2.8805E+05 4.9615E-02 1.0579E+01 D4 9596
BOND = 20487.0865 ANGLE = 1315.5337 DIHED = 5835.6765
VDWAALS = 47240.3373 EEL = -389826.3606 HBOND = 0.0000
1-4 VDW = 1939.4197 1-4 EEL = 24954.5977 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
34600 -2.8806E+05 4.4041E-02 9.2331E+00 D4 9596
BOND = 20488.3786 ANGLE = 1315.5212 DIHED = 5835.6925
VDWAALS = 47242.5104 EEL = -389831.6249 HBOND = 0.0000
1-4 VDW = 1939.3937 1-4 EEL = 24954.5190 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
34700 -2.8806E+05 2.5728E-02 4.6845E+00 D4 9596
BOND = 20488.2166 ANGLE = 1315.6590 DIHED = 5835.7109
VDWAALS = 47244.3381 EEL = -389835.2906 HBOND = 0.0000
1-4 VDW = 1939.3671 1-4 EEL = 24954.4478 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
34800 -2.8806E+05 1.9620E-02 2.7982E+00 D4 9596
BOND = 20488.9738 ANGLE = 1315.6943 DIHED = 5835.7311
VDWAALS = 47246.3312 EEL = -389839.9227 HBOND = 0.0000
1-4 VDW = 1939.3409 1-4 EEL = 24954.3792 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
34900 -2.8806E+05 6.8874E-02 1.4989E+01 D4 9596
BOND = 20490.0148 ANGLE = 1315.7080 DIHED = 5835.7529
VDWAALS = 47248.4211 EEL = -389844.8265 HBOND = 0.0000
1-4 VDW = 1939.3142 1-4 EEL = 24954.3147 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
35000 -2.8806E+05 1.5480E-02 9.5246E-01 H1 41993
BOND = 20489.7750 ANGLE = 1315.8365 DIHED = 5835.7760
VDWAALS = 47250.1500 EEL = -389848.3579 HBOND = 0.0000
1-4 VDW = 1939.2870 1-4 EEL = 24954.2549 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
35100 -2.8807E+05 1.5276E-02 1.0057E+00 H1 41993
BOND = 20490.1484 ANGLE = 1315.9064 DIHED = 5835.8000
VDWAALS = 47251.9586 EEL = -389852.5038 HBOND = 0.0000
1-4 VDW = 1939.2591 1-4 EEL = 24954.1942 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
35200 -2.8807E+05 2.6171E-02 4.8100E+00 D4 9596
BOND = 20490.4134 ANGLE = 1315.9865 DIHED = 5835.8242
VDWAALS = 47253.7332 EEL = -389856.5178 HBOND = 0.0000
1-4 VDW = 1939.2304 1-4 EEL = 24954.1358 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
35300 -2.8807E+05 3.2952E-02 6.5284E+00 D4 9596
BOND = 20491.3325 ANGLE = 1315.9964 DIHED = 5835.8496
VDWAALS = 47255.5697 EEL = -389861.1840 HBOND = 0.0000
1-4 VDW = 1939.2014 1-4 EEL = 24954.0779 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
35400 -2.8807E+05 2.9400E-02 5.6477E+00 D4 9596
BOND = 20491.2170 ANGLE = 1316.1073 DIHED = 5835.8758
VDWAALS = 47257.0701 EEL = -389864.5319 HBOND = 0.0000
1-4 VDW = 1939.1708 1-4 EEL = 24954.0196 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
35500 -2.8807E+05 6.5243E-02 1.4184E+01 D4 9596
BOND = 20491.3304 ANGLE = 1316.2093 DIHED = 5835.9026
VDWAALS = 47258.4900 EEL = -389868.0198 HBOND = 0.0000
1-4 VDW = 1939.1395 1-4 EEL = 24953.9596 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
35600 -2.8808E+05 1.7147E-02 1.7521E+00 D4 9596
BOND = 20492.1772 ANGLE = 1316.2041 DIHED = 5835.9297
VDWAALS = 47260.1486 EEL = -389872.5280 HBOND = 0.0000
1-4 VDW = 1939.1086 1-4 EEL = 24953.8984 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
35700 -2.8808E+05 4.7900E-02 1.0142E+01 D4 9596
BOND = 20492.2475 ANGLE = 1316.2981 DIHED = 5835.9571
VDWAALS = 47261.4447 EEL = -389875.9388 HBOND = 0.0000
1-4 VDW = 1939.0771 1-4 EEL = 24953.8391 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
35800 -2.8808E+05 4.0079E-02 8.2255E+00 D4 9596
BOND = 20493.4032 ANGLE = 1316.2684 DIHED = 5835.9845
VDWAALS = 47262.9583 EEL = -389880.6083 HBOND = 0.0000
1-4 VDW = 1939.0455 1-4 EEL = 24953.7747 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
35900 -2.8808E+05 3.4126E-02 6.7818E+00 D4 9596
BOND = 20493.1283 ANGLE = 1316.3869 DIHED = 5836.0126
VDWAALS = 47264.1152 EEL = -389883.6294 HBOND = 0.0000
1-4 VDW = 1939.0125 1-4 EEL = 24953.7134 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
36000 -2.8808E+05 1.6417E-02 1.4468E+00 H1 58880
BOND = 20493.8171 ANGLE = 1316.4036 DIHED = 5836.0404
VDWAALS = 47265.4488 EEL = -389887.6886 HBOND = 0.0000
1-4 VDW = 1938.9803 1-4 EEL = 24953.6502 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
36100 -2.8809E+05 6.2951E-02 1.3581E+01 D4 9596
BOND = 20494.7938 ANGLE = 1316.3965 DIHED = 5836.0690
VDWAALS = 47266.8536 EEL = -389892.1159 HBOND = 0.0000
1-4 VDW = 1938.9470 1-4 EEL = 24953.5837 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
36200 -2.8809E+05 5.4044E-02 1.1536E+01 D4 9596
BOND = 20494.1006 ANGLE = 1316.5643 DIHED = 5836.0983
VDWAALS = 47267.8876 EEL = -389894.8002 HBOND = 0.0000
1-4 VDW = 1938.9118 1-4 EEL = 24953.5169 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
36300 -2.8809E+05 4.8695E-02 1.0249E+01 D4 9596
BOND = 20495.4120 ANGLE = 1316.5170 DIHED = 5836.1273
VDWAALS = 47269.3178 EEL = -389899.6488 HBOND = 0.0000
1-4 VDW = 1938.8779 1-4 EEL = 24953.4482 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
36400 -2.8809E+05 2.3972E-02 4.0260E+00 D4 9596
BOND = 20495.1595 ANGLE = 1316.6294 DIHED = 5836.1566
VDWAALS = 47270.4359 EEL = -389902.7256 HBOND = 0.0000
1-4 VDW = 1938.8432 1-4 EEL = 24953.3810 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
36500 -2.8809E+05 3.1830E-02 6.1574E+00 D4 9596
BOND = 20496.0049 ANGLE = 1316.6337 DIHED = 5836.1869
VDWAALS = 47271.9177 EEL = -389907.0678 HBOND = 0.0000
1-4 VDW = 1938.8086 1-4 EEL = 24953.3095 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
36600 -2.8810E+05 6.9854E-02 1.5185E+01 D4 9596
BOND = 20496.8574 ANGLE = 1316.6419 DIHED = 5836.2176
VDWAALS = 47273.3674 EEL = -389911.3119 HBOND = 0.0000
1-4 VDW = 1938.7734 1-4 EEL = 24953.2357 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
36700 -2.8810E+05 1.6300E-02 1.2080E+00 D4 9596
BOND = 20496.5783 ANGLE = 1316.7507 DIHED = 5836.2484
VDWAALS = 47274.5704 EEL = -389914.3759 HBOND = 0.0000
1-4 VDW = 1938.7380 1-4 EEL = 24953.1633 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
36800 -2.8810E+05 4.9905E-02 1.0592E+01 D4 9596
BOND = 20497.4186 ANGLE = 1316.7558 DIHED = 5836.2804
VDWAALS = 47276.0218 EEL = -389918.5898 HBOND = 0.0000
1-4 VDW = 1938.7032 1-4 EEL = 24953.0882 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
36900 -2.8810E+05 4.3557E-02 9.1317E+00 D4 9596
BOND = 20496.9605 ANGLE = 1316.8897 DIHED = 5836.3122
VDWAALS = 47277.1115 EEL = -389921.2930 HBOND = 0.0000
1-4 VDW = 1938.6681 1-4 EEL = 24953.0131 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
37000 -2.8810E+05 3.9307E-02 8.0916E+00 D4 9596
BOND = 20498.0831 ANGLE = 1316.8568 DIHED = 5836.3454
VDWAALS = 47278.6214 EEL = -389925.7759 HBOND = 0.0000
1-4 VDW = 1938.6333 1-4 EEL = 24952.9322 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
37100 -2.8811E+05 3.1021E-02 6.0780E+00 D4 9596
BOND = 20497.8639 ANGLE = 1316.9697 DIHED = 5836.3792
VDWAALS = 47279.7018 EEL = -389928.6654 HBOND = 0.0000
1-4 VDW = 1938.5981 1-4 EEL = 24952.8528 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
37200 -2.8811E+05 2.2386E-02 3.6976E+00 D4 9596
BOND = 20498.6404 ANGLE = 1316.9677 DIHED = 5836.4134
VDWAALS = 47281.0341 EEL = -389932.6421 HBOND = 0.0000
1-4 VDW = 1938.5635 1-4 EEL = 24952.7695 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
37300 -2.8811E+05 5.8037E-02 1.2498E+01 D4 9596
BOND = 20499.4395 ANGLE = 1316.9740 DIHED = 5836.4489
VDWAALS = 47282.2543 EEL = -389936.4524 HBOND = 0.0000
1-4 VDW = 1938.5286 1-4 EEL = 24952.6838 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
37400 -2.8811E+05 5.0277E-02 1.0721E+01 D4 9596
BOND = 20498.7994 ANGLE = 1317.1217 DIHED = 5836.4860
VDWAALS = 47283.1534 EEL = -389938.7736 HBOND = 0.0000
1-4 VDW = 1938.4933 1-4 EEL = 24952.5979 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
37500 -2.8811E+05 4.2046E-02 8.7379E+00 D4 9596
BOND = 20499.9635 ANGLE = 1317.0729 DIHED = 5836.5250
VDWAALS = 47284.4136 EEL = -389943.0399 HBOND = 0.0000
1-4 VDW = 1938.4595 1-4 EEL = 24952.5070 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
37600 -2.8812E+05 3.7115E-02 7.5636E+00 D4 9596
BOND = 20499.6145 ANGLE = 1317.1911 DIHED = 5836.5661
VDWAALS = 47285.2569 EEL = -389945.5683 HBOND = 0.0000
1-4 VDW = 1938.4255 1-4 EEL = 24952.4158 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
37700 -2.8812E+05 2.7330E-02 5.0231E+00 D4 9596
BOND = 20500.4674 ANGLE = 1317.1712 DIHED = 5836.6110
VDWAALS = 47286.3664 EEL = -389949.4342 HBOND = 0.0000
1-4 VDW = 1938.3917 1-4 EEL = 24952.3162 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
37800 -2.8812E+05 6.5333E-02 1.4149E+01 D4 9596
BOND = 20501.2563 ANGLE = 1317.1746 DIHED = 5836.6595
VDWAALS = 47287.3735 EEL = -389953.1398 HBOND = 0.0000
1-4 VDW = 1938.3577 1-4 EEL = 24952.2118 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
37900 -2.8812E+05 1.6296E-02 1.0996E+00 D4 9596
BOND = 20500.9415 ANGLE = 1317.2680 DIHED = 5836.7133
VDWAALS = 47288.1673 EEL = -389955.7151 HBOND = 0.0000
1-4 VDW = 1938.3227 1-4 EEL = 24952.1012 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
38000 -2.8812E+05 5.2559E-02 1.1191E+01 D4 9596
BOND = 20501.7413 ANGLE = 1317.2636 DIHED = 5836.7759
VDWAALS = 47289.2457 EEL = -389959.5365 HBOND = 0.0000
1-4 VDW = 1938.2866 1-4 EEL = 24951.9757 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
38100 -2.8813E+05 4.1014E-02 8.4773E+00 D4 9596
BOND = 20501.1964 ANGLE = 1317.3882 DIHED = 5836.8493
VDWAALS = 47290.0657 EEL = -389961.9392 HBOND = 0.0000
1-4 VDW = 1938.2495 1-4 EEL = 24951.8403 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
38200 -2.8813E+05 1.6564E-02 1.3624E+00 H2 40395
BOND = 20501.9038 ANGLE = 1317.3858 DIHED = 5836.9365
VDWAALS = 47291.1828 EEL = -389965.7343 HBOND = 0.0000
1-4 VDW = 1938.2112 1-4 EEL = 24951.6867 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
38300 -2.8813E+05 2.1957E-02 3.3554E+00 D4 9596
BOND = 20502.0433 ANGLE = 1317.4481 DIHED = 5837.0434
VDWAALS = 47292.2203 EEL = -389969.0433 HBOND = 0.0000
1-4 VDW = 1938.1687 1-4 EEL = 24951.5123 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
38400 -2.8813E+05 1.8035E-02 1.7146E+00 D4 9596
BOND = 20502.5897 ANGLE = 1317.4704 DIHED = 5837.1676
VDWAALS = 47293.4500 EEL = -389973.0072 HBOND = 0.0000
1-4 VDW = 1938.1251 1-4 EEL = 24951.3232 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
38500 -2.8814E+05 5.3474E-02 1.1357E+01 D4 9596
BOND = 20503.3880 ANGLE = 1317.4731 DIHED = 5837.2977
VDWAALS = 47294.8391 EEL = -389977.3779 HBOND = 0.0000
1-4 VDW = 1938.0836 1-4 EEL = 24951.1465 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
38600 -2.8814E+05 4.5854E-02 9.6222E+00 D4 9596
BOND = 20502.8364 ANGLE = 1317.6095 DIHED = 5837.4151
VDWAALS = 47296.0365 EEL = -389980.3553 HBOND = 0.0000
1-4 VDW = 1938.0481 1-4 EEL = 24951.0193 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
38700 -2.8814E+05 4.0404E-02 8.3320E+00 D4 9596
BOND = 20503.9490 ANGLE = 1317.5644 DIHED = 5837.5002
VDWAALS = 47297.5914 EEL = -389985.0685 HBOND = 0.0000
1-4 VDW = 1938.0253 1-4 EEL = 24950.9580 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
38800 -2.8814E+05 1.5540E-02 1.0361E+00 D4 9596
BOND = 20503.8466 ANGLE = 1317.6331 DIHED = 5837.5566
VDWAALS = 47298.7969 EEL = -389988.2329 HBOND = 0.0000
1-4 VDW = 1938.0107 1-4 EEL = 24950.9400 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
38900 -2.8814E+05 1.5161E-02 9.1473E-01 D4 9596
BOND = 20504.2356 ANGLE = 1317.6500 DIHED = 5837.5969
VDWAALS = 47300.0808 EEL = -389991.7931 HBOND = 0.0000
1-4 VDW = 1937.9990 1-4 EEL = 24950.9241 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
39000 -2.8815E+05 1.7831E-02 2.3603E+00 D4 9596
BOND = 20504.3902 ANGLE = 1317.6915 DIHED = 5837.6299
VDWAALS = 47301.1925 EEL = -389994.9164 HBOND = 0.0000
1-4 VDW = 1937.9859 1-4 EEL = 24950.8946 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
39100 -2.8815E+05 4.9472E-02 1.0587E+01 D4 9596
BOND = 20504.3583 ANGLE = 1317.7577 DIHED = 5837.6596
VDWAALS = 47302.2022 EEL = -389997.6919 HBOND = 0.0000
1-4 VDW = 1937.9706 1-4 EEL = 24950.8481 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
39200 -2.8815E+05 4.2759E-02 8.9873E+00 D4 9596
BOND = 20505.4597 ANGLE = 1317.6984 DIHED = 5837.6888
VDWAALS = 47303.4752 EEL = -390001.7938 HBOND = 0.0000
1-4 VDW = 1937.9530 1-4 EEL = 24950.7847 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
39300 -2.8815E+05 3.7596E-02 7.7831E+00 D4 9596
BOND = 20505.0026 ANGLE = 1317.8031 DIHED = 5837.7161
VDWAALS = 47304.4068 EEL = -390004.0340 HBOND = 0.0000
1-4 VDW = 1937.9337 1-4 EEL = 24950.7146 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
39400 -2.8815E+05 1.9566E-02 2.9898E+00 D4 9596
BOND = 20505.7172 ANGLE = 1317.7871 DIHED = 5837.7433
VDWAALS = 47305.6514 EEL = -390007.6368 HBOND = 0.0000
1-4 VDW = 1937.9139 1-4 EEL = 24950.6346 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
39500 -2.8815E+05 1.6093E-02 1.6795E+00 D4 9596
BOND = 20505.7990 ANGLE = 1317.8430 DIHED = 5837.7713
VDWAALS = 47306.7681 EEL = -390010.5699 HBOND = 0.0000
1-4 VDW = 1937.8919 1-4 EEL = 24950.5503 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
39600 -2.8816E+05 5.9122E-02 1.2815E+01 D4 9596
BOND = 20505.6653 ANGLE = 1317.9278 DIHED = 5837.7986
VDWAALS = 47307.8636 EEL = -390013.2436 HBOND = 0.0000
1-4 VDW = 1937.8688 1-4 EEL = 24950.4635 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
39700 -2.8816E+05 4.9566E-02 1.0561E+01 D4 9596
BOND = 20506.9427 ANGLE = 1317.8597 DIHED = 5837.8248
VDWAALS = 47309.2699 EEL = -390017.5330 HBOND = 0.0000
1-4 VDW = 1937.8464 1-4 EEL = 24950.3723 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
39800 -2.8816E+05 4.2147E-02 8.8277E+00 D4 9596
BOND = 20506.3983 ANGLE = 1317.9822 DIHED = 5837.8508
VDWAALS = 47310.3521 EEL = -390019.9577 HBOND = 0.0000
1-4 VDW = 1937.8224 1-4 EEL = 24950.2818 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
39900 -2.8816E+05 2.0623E-02 3.1379E+00 D4 9596
BOND = 20507.1908 ANGLE = 1317.9644 DIHED = 5837.8767
VDWAALS = 47311.7648 EEL = -390023.9404 HBOND = 0.0000
1-4 VDW = 1937.7984 1-4 EEL = 24950.1868 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
40000 -2.8816E+05 1.5780E-02 1.0488E+00 H1 16340
BOND = 20507.3434 ANGLE = 1318.0219 DIHED = 5837.9022
VDWAALS = 47313.0328 EEL = -390027.3212 HBOND = 0.0000
1-4 VDW = 1937.7732 1-4 EEL = 24950.0909 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
40100 -2.8817E+05 6.5142E-02 1.4127E+01 D4 9596
BOND = 20507.1912 ANGLE = 1318.1257 DIHED = 5837.9271
VDWAALS = 47314.2784 EEL = -390030.4443 HBOND = 0.0000
1-4 VDW = 1937.7474 1-4 EEL = 24949.9946 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
40200 -2.8817E+05 5.5519E-02 1.1845E+01 D4 9596
BOND = 20508.6316 ANGLE = 1318.0485 DIHED = 5837.9507
VDWAALS = 47315.9412 EEL = -390035.5701 HBOND = 0.0000
1-4 VDW = 1937.7224 1-4 EEL = 24949.8954 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
40300 -2.8817E+05 4.7313E-02 9.9205E+00 D4 9596
BOND = 20508.0738 ANGLE = 1318.1918 DIHED = 5837.9733
VDWAALS = 47317.1334 EEL = -390038.6035 HBOND = 0.0000
1-4 VDW = 1937.6958 1-4 EEL = 24949.7992 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
40400 -2.8817E+05 2.3733E-02 3.7658E+00 D4 9596
BOND = 20509.0175 ANGLE = 1318.1713 DIHED = 5837.9944
VDWAALS = 47318.7796 EEL = -390043.4301 HBOND = 0.0000
1-4 VDW = 1937.6697 1-4 EEL = 24949.7014 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
40500 -2.8817E+05 1.7460E-02 1.5332E+00 H1 20489
BOND = 20509.2372 ANGLE = 1318.2425 DIHED = 5838.0138
VDWAALS = 47320.2513 EEL = -390047.4983 HBOND = 0.0000
1-4 VDW = 1937.6429 1-4 EEL = 24949.6045 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
40600 -2.8818E+05 7.2743E-02 1.5808E+01 D4 9596
BOND = 20509.1498 ANGLE = 1318.3616 DIHED = 5838.0322
VDWAALS = 47321.6680 EEL = -390051.2673 HBOND = 0.0000
1-4 VDW = 1937.6141 1-4 EEL = 24949.5054 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
40700 -2.8818E+05 1.7800E-02 1.5285E+00 H1 20489
BOND = 20510.1370 ANGLE = 1318.3502 DIHED = 5838.0480
VDWAALS = 47323.2831 EEL = -390056.3362 HBOND = 0.0000
1-4 VDW = 1937.5856 1-4 EEL = 24949.4082 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
40800 -2.8818E+05 5.2267E-02 1.1056E+01 D4 9596
BOND = 20510.2310 ANGLE = 1318.4602 DIHED = 5838.0615
VDWAALS = 47324.5914 EEL = -390060.1682 HBOND = 0.0000
1-4 VDW = 1937.5554 1-4 EEL = 24949.3113 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
40900 -2.8818E+05 4.4148E-02 9.0957E+00 D4 9596
BOND = 20511.5154 ANGLE = 1318.4300 DIHED = 5838.0722
VDWAALS = 47326.2978 EEL = -390065.5077 HBOND = 0.0000
1-4 VDW = 1937.5242 1-4 EEL = 24949.2118 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
41000 -2.8819E+05 2.2617E-02 3.3721E+00 D4 9596
BOND = 20511.4120 ANGLE = 1318.5599 DIHED = 5838.0794
VDWAALS = 47327.6728 EEL = -390069.2550 HBOND = 0.0000
1-4 VDW = 1937.4909 1-4 EEL = 24949.1177 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
41100 -2.8819E+05 1.7803E-02 1.7433E+00 H1 19136
BOND = 20512.0480 ANGLE = 1318.6214 DIHED = 5838.0821
VDWAALS = 47329.1901 EEL = -390073.8250 HBOND = 0.0000
1-4 VDW = 1937.4562 1-4 EEL = 24949.0276 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
41200 -2.8819E+05 2.0572E-02 2.5386E+00 D4 9596
BOND = 20512.3358 ANGLE = 1318.7326 DIHED = 5838.0794
VDWAALS = 47330.6701 EEL = -390078.1255 HBOND = 0.0000
1-4 VDW = 1937.4188 1-4 EEL = 24948.9436 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
41300 -2.8819E+05 5.9579E-02 1.2734E+01 D4 9596
BOND = 20512.3912 ANGLE = 1318.8844 DIHED = 5838.0712
VDWAALS = 47332.0599 EEL = -390082.1201 HBOND = 0.0000
1-4 VDW = 1937.3796 1-4 EEL = 24948.8708 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
41400 -2.8820E+05 5.0878E-02 1.0651E+01 D4 9596
BOND = 20513.7968 ANGLE = 1318.8951 DIHED = 5838.0568
VDWAALS = 47333.8800 EEL = -390087.9572 HBOND = 0.0000
1-4 VDW = 1937.3389 1-4 EEL = 24948.8092 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
41500 -2.8820E+05 4.4309E-02 9.0963E+00 D4 9596
BOND = 20513.3550 ANGLE = 1319.1119 DIHED = 5838.0365
VDWAALS = 47335.2291 EEL = -390091.6635 HBOND = 0.0000
1-4 VDW = 1937.2975 1-4 EEL = 24948.7706 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
41600 -2.8820E+05 1.8965E-02 1.7126E+00 H2 10071
BOND = 20514.1771 ANGLE = 1319.1898 DIHED = 5838.0110
VDWAALS = 47336.9247 EEL = -390096.8383 HBOND = 0.0000
1-4 VDW = 1937.2587 1-4 EEL = 24948.7486 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
41700 -2.8821E+05 7.6885E-02 1.6712E+01 D4 9596
BOND = 20515.2806 ANGLE = 1319.2383 DIHED = 5837.9836
VDWAALS = 47338.7208 EEL = -390102.2370 HBOND = 0.0000
1-4 VDW = 1937.2247 1-4 EEL = 24948.7443 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
41800 -2.8821E+05 1.9228E-02 1.9802E+00 D4 9596
BOND = 20514.9407 ANGLE = 1319.4095 DIHED = 5837.9570
VDWAALS = 47340.1900 EEL = -390106.1125 HBOND = 0.0000
1-4 VDW = 1937.1961 1-4 EEL = 24948.7516 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
41900 -2.8821E+05 5.4669E-02 1.1595E+01 D4 9596
BOND = 20515.7717 ANGLE = 1319.4518 DIHED = 5837.9340
VDWAALS = 47341.9933 EEL = -390111.1678 HBOND = 0.0000
1-4 VDW = 1937.1742 1-4 EEL = 24948.7543 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
42000 -2.8821E+05 4.7785E-02 1.0006E+01 D4 9596
BOND = 20515.2285 ANGLE = 1319.6220 DIHED = 5837.9158
VDWAALS = 47343.4347 EEL = -390114.6258 HBOND = 0.0000
1-4 VDW = 1937.1575 1-4 EEL = 24948.7490 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
42100 -2.8821E+05 2.3650E-02 3.7636E+00 D4 9596
BOND = 20516.1796 ANGLE = 1319.6161 DIHED = 5837.9031
VDWAALS = 47345.3474 EEL = -390119.8208 HBOND = 0.0000
1-4 VDW = 1937.1456 1-4 EEL = 24948.7276 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
42200 -2.8822E+05 1.7786E-02 1.5675E+00 D4 9596
BOND = 20516.3531 ANGLE = 1319.6899 DIHED = 5837.8956
VDWAALS = 47347.0571 EEL = -390124.0233 HBOND = 0.0000
1-4 VDW = 1937.1372 1-4 EEL = 24948.6943 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
42300 -2.8822E+05 2.2526E-02 3.4662E+00 D4 9596
BOND = 20516.9825 ANGLE = 1319.7114 DIHED = 5837.8928
VDWAALS = 47348.9277 EEL = -390128.7485 HBOND = 0.0000
1-4 VDW = 1937.1315 1-4 EEL = 24948.6486 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
42400 -2.8822E+05 6.5311E-02 1.4109E+01 D4 9596
BOND = 20517.9085 ANGLE = 1319.7039 DIHED = 5837.8945
VDWAALS = 47350.8275 EEL = -390133.7341 HBOND = 0.0000
1-4 VDW = 1937.1274 1-4 EEL = 24948.5928 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
42500 -2.8822E+05 5.4805E-02 1.1696E+01 D4 9596
BOND = 20517.2268 ANGLE = 1319.8707 DIHED = 5837.8992
VDWAALS = 47352.2862 EEL = -390136.9182 HBOND = 0.0000
1-4 VDW = 1937.1238 1-4 EEL = 24948.5338 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
42600 -2.8823E+05 4.8702E-02 1.0249E+01 D4 9596
BOND = 20518.5441 ANGLE = 1319.8043 DIHED = 5837.9059
VDWAALS = 47354.3113 EEL = -390142.3928 HBOND = 0.0000
1-4 VDW = 1937.1221 1-4 EEL = 24948.4651 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
42700 -2.8823E+05 2.9148E-02 5.4822E+00 D4 9596
BOND = 20518.2457 ANGLE = 1319.9127 DIHED = 5837.9143
VDWAALS = 47355.9383 EEL = -390145.9472 HBOND = 0.0000
1-4 VDW = 1937.1202 1-4 EEL = 24948.3977 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
42800 -2.8823E+05 1.6606E-02 1.3678E+00 H1 45329
BOND = 20518.9233 ANGLE = 1319.9222 DIHED = 5837.9244
VDWAALS = 47357.8100 EEL = -390150.5420 HBOND = 0.0000
1-4 VDW = 1937.1186 1-4 EEL = 24948.3268 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
42900 -2.8823E+05 1.5860E-02 1.0742E+00 D4 9596
BOND = 20519.2101 ANGLE = 1319.9749 DIHED = 5837.9356
VDWAALS = 47359.6569 EEL = -390154.7069 HBOND = 0.0000
1-4 VDW = 1937.1166 1-4 EEL = 24948.2530 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
43000 -2.8823E+05 6.0289E-02 1.3049E+01 D4 9596
BOND = 20519.1464 ANGLE = 1320.0772 DIHED = 5837.9481
VDWAALS = 47361.3083 EEL = -390158.1971 HBOND = 0.0000
1-4 VDW = 1937.1146 1-4 EEL = 24948.1789 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
43100 -2.8824E+05 5.0799E-02 1.0831E+01 D4 9596
BOND = 20520.4864 ANGLE = 1320.0063 DIHED = 5837.9611
VDWAALS = 47363.3741 EEL = -390163.4176 HBOND = 0.0000
1-4 VDW = 1937.1125 1-4 EEL = 24948.1009 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
43200 -2.8824E+05 4.4094E-02 9.2797E+00 D4 9596
BOND = 20519.9583 ANGLE = 1320.1416 DIHED = 5837.9755
VDWAALS = 47364.8926 EEL = -390166.4052 HBOND = 0.0000
1-4 VDW = 1937.1085 1-4 EEL = 24948.0229 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
43300 -2.8824E+05 2.5335E-02 4.5696E+00 D4 9596
BOND = 20520.8559 ANGLE = 1320.1246 DIHED = 5837.9914
VDWAALS = 47366.7013 EEL = -390170.8864 HBOND = 0.0000
1-4 VDW = 1937.1038 1-4 EEL = 24947.9389 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
43400 -2.8824E+05 3.2390E-02 6.4295E+00 D4 9596
BOND = 20520.7306 ANGLE = 1320.2269 DIHED = 5838.0082
VDWAALS = 47368.2487 EEL = -390174.2203 HBOND = 0.0000
1-4 VDW = 1937.0975 1-4 EEL = 24947.8483 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
43500 -2.8824E+05 6.8363E-02 1.4890E+01 D4 9596
BOND = 20520.7805 ANGLE = 1320.3252 DIHED = 5838.0257
VDWAALS = 47369.8222 EEL = -390177.6825 HBOND = 0.0000
1-4 VDW = 1937.0897 1-4 EEL = 24947.7489 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
43600 -2.8825E+05 5.8733E-02 1.2639E+01 D4 9596
BOND = 20522.2342 ANGLE = 1320.2456 DIHED = 5838.0444
VDWAALS = 47371.8596 EEL = -390183.0717 HBOND = 0.0000
1-4 VDW = 1937.0805 1-4 EEL = 24947.6326 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
43700 -2.8825E+05 5.0545E-02 1.0721E+01 D4 9596
BOND = 20521.5746 ANGLE = 1320.4189 DIHED = 5838.0638
VDWAALS = 47373.3994 EEL = -390186.1163 HBOND = 0.0000
1-4 VDW = 1937.0672 1-4 EEL = 24947.5010 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
43800 -2.8825E+05 2.8364E-02 5.1252E+00 D4 9596
BOND = 20522.5685 ANGLE = 1320.4193 DIHED = 5838.0838
VDWAALS = 47375.4247 EEL = -390191.2163 HBOND = 0.0000
1-4 VDW = 1937.0522 1-4 EEL = 24947.3418 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
43900 -2.8825E+05 1.8579E-02 1.9376E+00 H1 56813
BOND = 20522.6539 ANGLE = 1320.5336 DIHED = 5838.1050
VDWAALS = 47377.2350 EEL = -390195.4715 HBOND = 0.0000
1-4 VDW = 1937.0335 1-4 EEL = 24947.1490 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
44000 -2.8826E+05 1.8896E-02 2.0936E+00 O 39211
BOND = 20523.1610 ANGLE = 1320.6221 DIHED = 5838.1275
VDWAALS = 47379.1939 EEL = -390200.5705 HBOND = 0.0000
1-4 VDW = 1937.0117 1-4 EEL = 24946.9086 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
44100 -2.8826E+05 6.6104E-02 1.4122E+01 D4 9596
BOND = 20524.2392 ANGLE = 1320.6772 DIHED = 5838.1515
VDWAALS = 47381.4210 EEL = -390206.5733 HBOND = 0.0000
1-4 VDW = 1936.9897 1-4 EEL = 24946.6192 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
44200 -2.8826E+05 5.7419E-02 1.2103E+01 D4 9596
BOND = 20523.5776 ANGLE = 1320.9145 DIHED = 5838.1773
VDWAALS = 47383.4257 EEL = -390211.0008 HBOND = 0.0000
1-4 VDW = 1936.9688 1-4 EEL = 24946.2817 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
44300 -2.8826E+05 3.2208E-02 5.8430E+00 D4 9596
BOND = 20524.8022 ANGLE = 1320.9466 DIHED = 5838.2047
VDWAALS = 47386.0132 EEL = -390217.6249 HBOND = 0.0000
1-4 VDW = 1936.9584 1-4 EEL = 24945.9278 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
44400 -2.8827E+05 2.4112E-02 3.5637E+00 D4 9596
BOND = 20524.8722 ANGLE = 1321.0674 DIHED = 5838.2333
VDWAALS = 47388.4096 EEL = -390222.8484 HBOND = 0.0000
1-4 VDW = 1936.9622 1-4 EEL = 24945.6196 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
44500 -2.8827E+05 8.6038E-02 1.8803E+01 D4 9596
BOND = 20524.8206 ANGLE = 1321.1801 DIHED = 5838.2608
VDWAALS = 47390.7450 EEL = -390227.7241 HBOND = 0.0000
1-4 VDW = 1936.9792 1-4 EEL = 24945.3999 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
44600 -2.8827E+05 7.4215E-02 1.6095E+01 D4 9596
BOND = 20526.6797 ANGLE = 1321.0062 DIHED = 5838.2852
VDWAALS = 47393.6143 EEL = -390234.8399 HBOND = 0.0000
1-4 VDW = 1937.0044 1-4 EEL = 24945.2619 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
44700 -2.8828E+05 1.8933E-02 1.8041E+00 D4 9596
BOND = 20526.4197 ANGLE = 1321.0557 DIHED = 5838.3061
VDWAALS = 47395.8244 EEL = -390239.4174 HBOND = 0.0000
1-4 VDW = 1937.0293 1-4 EEL = 24945.1820 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
44800 -2.8828E+05 5.2499E-02 1.1062E+01 D4 9596
BOND = 20527.3001 ANGLE = 1321.0058 DIHED = 5838.3224
VDWAALS = 47398.1517 EEL = -390245.0218 HBOND = 0.0000
1-4 VDW = 1937.0510 1-4 EEL = 24945.1290 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
44900 -2.8828E+05 4.5258E-02 9.3658E+00 D4 9596
BOND = 20526.8460 ANGLE = 1321.0918 DIHED = 5838.3360
VDWAALS = 47400.1651 EEL = -390249.1615 HBOND = 0.0000
1-4 VDW = 1937.0672 1-4 EEL = 24945.0883 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
45000 -2.8828E+05 1.8162E-02 1.3753E+00 D4 9596
BOND = 20527.7305 ANGLE = 1321.0481 DIHED = 5838.3473
VDWAALS = 47402.5423 EEL = -390254.9387 HBOND = 0.0000
1-4 VDW = 1937.0798 1-4 EEL = 24945.0471 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
45100 -2.8829E+05 1.7891E-02 1.3340E+00 H1 40679
BOND = 20528.0912 ANGLE = 1321.0719 DIHED = 5838.3571
VDWAALS = 47404.8228 EEL = -390260.1101 HBOND = 0.0000
1-4 VDW = 1937.0885 1-4 EEL = 24945.0085 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
45200 -2.8829E+05 7.0136E-02 1.5193E+01 D4 9596
BOND = 20528.0527 ANGLE = 1321.1487 DIHED = 5838.3658
VDWAALS = 47407.1173 EEL = -390264.8764 HBOND = 0.0000
1-4 VDW = 1937.0949 1-4 EEL = 24944.9710 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
45300 -2.8829E+05 6.1031E-02 1.3073E+01 D4 9596
BOND = 20529.7638 ANGLE = 1321.0467 DIHED = 5838.3734
VDWAALS = 47409.9629 EEL = -390271.7623 HBOND = 0.0000
1-4 VDW = 1937.1002 1-4 EEL = 24944.9299 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
45400 -2.8829E+05 5.7164E-02 1.2216E+01 D4 9596
BOND = 20529.1914 ANGLE = 1321.1804 DIHED = 5838.3801
VDWAALS = 47412.4229 EEL = -390276.1538 HBOND = 0.0000
1-4 VDW = 1937.1030 1-4 EEL = 24944.8920 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
45500 -2.8830E+05 4.4833E-02 9.2929E+00 D4 9596
BOND = 20530.6249 ANGLE = 1321.1057 DIHED = 5838.3865
VDWAALS = 47415.4384 EEL = -390282.9208 HBOND = 0.0000
1-4 VDW = 1937.1053 1-4 EEL = 24944.8507 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
45600 -2.8830E+05 1.7320E-02 1.2800E+00 D4 9596
BOND = 20530.6860 ANGLE = 1321.1788 DIHED = 5838.3919
VDWAALS = 47418.0829 EEL = -390287.9818 HBOND = 0.0000
1-4 VDW = 1937.1057 1-4 EEL = 24944.8129 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
45700 -2.8830E+05 7.9289E-02 1.7322E+01 D4 9596
BOND = 20530.6575 ANGLE = 1321.2828 DIHED = 5838.3970
VDWAALS = 47420.7355 EEL = -390292.8612 HBOND = 0.0000
1-4 VDW = 1937.1044 1-4 EEL = 24944.7751 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
45800 -2.8830E+05 6.6665E-02 1.4395E+01 D4 9596
BOND = 20532.5110 ANGLE = 1321.1623 DIHED = 5838.4018
VDWAALS = 47423.8783 EEL = -390300.0793 HBOND = 0.0000
1-4 VDW = 1937.1034 1-4 EEL = 24944.7354 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
45900 -2.8830E+05 5.8411E-02 1.2478E+01 D4 9596
BOND = 20531.9169 ANGLE = 1321.3199 DIHED = 5838.4061
VDWAALS = 47426.2932 EEL = -390304.5097 HBOND = 0.0000
1-4 VDW = 1937.0997 1-4 EEL = 24944.7016 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
46000 -2.8831E+05 4.8958E-02 1.0162E+01 D4 9596
BOND = 20533.3925 ANGLE = 1321.2397 DIHED = 5838.4098
VDWAALS = 47429.1340 EEL = -390311.3878 HBOND = 0.0000
1-4 VDW = 1937.0958 1-4 EEL = 24944.6643 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
46100 -2.8831E+05 1.9926E-02 2.8600E+00 O 45415
BOND = 20533.4420 ANGLE = 1321.3281 DIHED = 5838.4125
VDWAALS = 47431.4546 EEL = -390316.7554 HBOND = 0.0000
1-4 VDW = 1937.0897 1-4 EEL = 24944.6305 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
46200 -2.8831E+05 8.8632E-02 1.9319E+01 D4 9596
BOND = 20533.4237 ANGLE = 1321.4444 DIHED = 5838.4146
VDWAALS = 47433.8169 EEL = -390322.2142 HBOND = 0.0000
1-4 VDW = 1937.0827 1-4 EEL = 24944.5985 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
46300 -2.8832E+05 7.7415E-02 1.6780E+01 D4 9596
BOND = 20535.5885 ANGLE = 1321.3172 DIHED = 5838.4163
VDWAALS = 47437.0112 EEL = -390330.4921 HBOND = 0.0000
1-4 VDW = 1937.0761 1-4 EEL = 24944.5607 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
46400 -2.8832E+05 6.5559E-02 1.4189E+01 D4 9596
BOND = 20534.8631 ANGLE = 1321.4901 DIHED = 5838.4172
VDWAALS = 47439.7668 EEL = -390335.1871 HBOND = 0.0000
1-4 VDW = 1937.0687 1-4 EEL = 24944.5296 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
46500 -2.8832E+05 1.6795E-02 1.7113E+00 D4 9596
BOND = 20535.8929 ANGLE = 1321.4706 DIHED = 5838.4178
VDWAALS = 47442.7964 EEL = -390341.3451 HBOND = 0.0000
1-4 VDW = 1937.0622 1-4 EEL = 24944.4954 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
46600 -2.8832E+05 5.3357E-02 1.1465E+01 D4 9596
BOND = 20536.0386 ANGLE = 1321.5564 DIHED = 5838.4182
VDWAALS = 47445.3631 EEL = -390345.9707 HBOND = 0.0000
1-4 VDW = 1937.0555 1-4 EEL = 24944.4606 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
46700 -2.8832E+05 1.4579E-02 7.9028E-01 H2 69537
BOND = 20536.9070 ANGLE = 1321.5423 DIHED = 5838.4186
VDWAALS = 47447.8583 EEL = -390351.0966 HBOND = 0.0000
1-4 VDW = 1937.0501 1-4 EEL = 24944.4253 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
46800 -2.8833E+05 1.5311E-02 1.2393E+00 D4 9596
BOND = 20537.3210 ANGLE = 1321.5842 DIHED = 5838.4180
VDWAALS = 47449.9992 EEL = -390355.3922 HBOND = 0.0000
1-4 VDW = 1937.0442 1-4 EEL = 24944.3908 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
46900 -2.8833E+05 1.5565E-02 1.3208E+00 D4 9596
BOND = 20537.8554 ANGLE = 1321.6116 DIHED = 5838.4172
VDWAALS = 47452.0918 EEL = -390359.7919 HBOND = 0.0000
1-4 VDW = 1937.0385 1-4 EEL = 24944.3558 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
47000 -2.8833E+05 1.5166E-02 1.2376E+00 H2 69537
BOND = 20538.1847 ANGLE = 1321.6622 DIHED = 5838.4158
VDWAALS = 47453.9763 EEL = -390363.8050 HBOND = 0.0000
1-4 VDW = 1937.0332 1-4 EEL = 24944.3203 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
47100 -2.8833E+05 5.4023E-02 1.1598E+01 D4 9596
BOND = 20538.2316 ANGLE = 1321.7581 DIHED = 5838.4136
VDWAALS = 47455.7127 EEL = -390367.5097 HBOND = 0.0000
1-4 VDW = 1937.0276 1-4 EEL = 24944.2845 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
47200 -2.8833E+05 3.0316E-02 5.8246E+00 D4 9596
BOND = 20539.3566 ANGLE = 1321.7115 DIHED = 5838.4107
VDWAALS = 47457.6540 EEL = -390372.5368 HBOND = 0.0000
1-4 VDW = 1937.0227 1-4 EEL = 24944.2473 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
47300 -2.8834E+05 3.9766E-02 8.1609E+00 D4 9596
BOND = 20539.2504 ANGLE = 1321.8231 DIHED = 5838.4077
VDWAALS = 47459.2711 EEL = -390376.1713 HBOND = 0.0000
1-4 VDW = 1937.0170 1-4 EEL = 24944.2107 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
47400 -2.8834E+05 1.7757E-02 2.2251E+00 O 24031
BOND = 20540.1208 ANGLE = 1321.8194 DIHED = 5838.4040
VDWAALS = 47461.1451 EEL = -390381.0627 HBOND = 0.0000
1-4 VDW = 1937.0118 1-4 EEL = 24944.1741 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
47500 -2.8834E+05 7.0967E-02 1.5405E+01 D4 9596
BOND = 20541.2784 ANGLE = 1321.7958 DIHED = 5838.4001
VDWAALS = 47463.2666 EEL = -390386.4473 HBOND = 0.0000
1-4 VDW = 1937.0066 1-4 EEL = 24944.1345 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
47600 -2.8834E+05 1.6086E-02 2.0062E+00 O 24031
BOND = 20541.1361 ANGLE = 1321.9121 DIHED = 5838.3960
VDWAALS = 47465.3754 EEL = -390390.7041 HBOND = 0.0000
1-4 VDW = 1937.0006 1-4 EEL = 24944.0970 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
47700 -2.8834E+05 5.1794E-02 1.1060E+01 D4 9596
BOND = 20542.1555 ANGLE = 1321.9143 DIHED = 5838.3916
VDWAALS = 47467.9380 EEL = -390396.2658 HBOND = 0.0000
1-4 VDW = 1936.9952 1-4 EEL = 24944.0565 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
47800 -2.8835E+05 4.3154E-02 9.1042E+00 D4 9596
BOND = 20541.7894 ANGLE = 1322.0526 DIHED = 5838.3873
VDWAALS = 47470.2287 EEL = -390400.1019 HBOND = 0.0000
1-4 VDW = 1936.9881 1-4 EEL = 24944.0167 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
47900 -2.8835E+05 3.7993E-02 7.8712E+00 D4 9596
BOND = 20542.9819 ANGLE = 1322.0215 DIHED = 5838.3824
VDWAALS = 47472.7704 EEL = -390405.4910 HBOND = 0.0000
1-4 VDW = 1936.9816 1-4 EEL = 24943.9735 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
48000 -2.8835E+05 3.2480E-02 6.5727E+00 D4 9596
BOND = 20542.8337 ANGLE = 1322.1362 DIHED = 5838.3776
VDWAALS = 47474.9535 EEL = -390409.2676 HBOND = 0.0000
1-4 VDW = 1936.9739 1-4 EEL = 24943.9312 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
48100 -2.8835E+05 1.4342E-02 1.1773E+00 H2 23880
BOND = 20543.5906 ANGLE = 1322.1524 DIHED = 5838.3727
VDWAALS = 47477.2569 EEL = -390413.8651 HBOND = 0.0000
1-4 VDW = 1936.9670 1-4 EEL = 24943.8872 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
48200 -2.8835E+05 5.8985E-02 1.2790E+01 D4 9596
BOND = 20544.6003 ANGLE = 1322.1518 DIHED = 5838.3678
VDWAALS = 47479.5761 EEL = -390418.6722 HBOND = 0.0000
1-4 VDW = 1936.9594 1-4 EEL = 24943.8411 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
48300 -2.8835E+05 4.8099E-02 1.0308E+01 D4 9596
BOND = 20544.0268 ANGLE = 1322.3104 DIHED = 5838.3632
VDWAALS = 47481.3877 EEL = -390421.6384 HBOND = 0.0000
1-4 VDW = 1936.9511 1-4 EEL = 24943.7971 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
48400 -2.8836E+05 4.1143E-02 8.6497E+00 D4 9596
BOND = 20545.2332 ANGLE = 1322.2761 DIHED = 5838.3588
VDWAALS = 47483.6038 EEL = -390426.5495 HBOND = 0.0000
1-4 VDW = 1936.9434 1-4 EEL = 24943.7497 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
48500 -2.8836E+05 3.6083E-02 7.4692E+00 D4 9596
BOND = 20544.9420 ANGLE = 1322.4018 DIHED = 5838.3549
VDWAALS = 47485.4041 EEL = -390429.7495 HBOND = 0.0000
1-4 VDW = 1936.9349 1-4 EEL = 24943.7041 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
48600 -2.8836E+05 1.8122E-02 2.6573E+00 D4 9596
BOND = 20545.7492 ANGLE = 1322.4112 DIHED = 5838.3518
VDWAALS = 47487.4567 EEL = -390434.1822 HBOND = 0.0000
1-4 VDW = 1936.9271 1-4 EEL = 24943.6567 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
48700 -2.8836E+05 1.4180E-02 8.7764E-01 D4 9596
BOND = 20545.9836 ANGLE = 1322.4838 DIHED = 5838.3491
VDWAALS = 47489.3577 EEL = -390437.9535 HBOND = 0.0000
1-4 VDW = 1936.9183 1-4 EEL = 24943.6103 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
48800 -2.8836E+05 5.5035E-02 1.1904E+01 D4 9596
BOND = 20545.9358 ANGLE = 1322.5900 DIHED = 5838.3468
VDWAALS = 47491.0968 EEL = -390441.2761 HBOND = 0.0000
1-4 VDW = 1936.9092 1-4 EEL = 24943.5645 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
48900 -2.8836E+05 4.6758E-02 9.9620E+00 D4 9596
BOND = 20547.2221 ANGLE = 1322.5470 DIHED = 5838.3455
VDWAALS = 47493.1967 EEL = -390446.1845 HBOND = 0.0000
1-4 VDW = 1936.9002 1-4 EEL = 24943.5150 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
49000 -2.8837E+05 4.2939E-02 9.0878E+00 D4 9596
BOND = 20546.7909 ANGLE = 1322.6970 DIHED = 5838.3448
VDWAALS = 47494.8207 EEL = -390449.1064 HBOND = 0.0000
1-4 VDW = 1936.8901 1-4 EEL = 24943.4670 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
49100 -2.8837E+05 3.5957E-02 7.3946E+00 D4 9596
BOND = 20547.8399 ANGLE = 1322.6781 DIHED = 5838.3450
VDWAALS = 47496.8768 EEL = -390453.7849 HBOND = 0.0000
1-4 VDW = 1936.8805 1-4 EEL = 24943.4180 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
49200 -2.8837E+05 1.8348E-02 2.7160E+00 D4 9596
BOND = 20547.7574 ANGLE = 1322.7834 DIHED = 5838.3456
VDWAALS = 47498.7098 EEL = -390457.2519 HBOND = 0.0000
1-4 VDW = 1936.8699 1-4 EEL = 24943.3713 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
49300 -2.8837E+05 1.4286E-02 1.0000E+00 H2 25389
BOND = 20548.2733 ANGLE = 1322.8265 DIHED = 5838.3467
VDWAALS = 47500.7032 EEL = -390461.3841 HBOND = 0.0000
1-4 VDW = 1936.8594 1-4 EEL = 24943.3243 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
49400 -2.8837E+05 5.2832E-02 1.1374E+01 D4 9596
BOND = 20549.1335 ANGLE = 1322.8394 DIHED = 5838.3488
VDWAALS = 47502.8765 EEL = -390465.9133 HBOND = 0.0000
1-4 VDW = 1936.8492 1-4 EEL = 24943.2780 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
49500 -2.8837E+05 4.6251E-02 9.8806E+00 D4 9596
BOND = 20548.5832 ANGLE = 1322.9952 DIHED = 5838.3524
VDWAALS = 47504.6812 EEL = -390468.8799 HBOND = 0.0000
1-4 VDW = 1936.8375 1-4 EEL = 24943.2334 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
49600 -2.8838E+05 3.8201E-02 7.9678E+00 D4 9596
BOND = 20549.6950 ANGLE = 1322.9745 DIHED = 5838.3568
VDWAALS = 47506.8657 EEL = -390473.6586 HBOND = 0.0000
1-4 VDW = 1936.8267 1-4 EEL = 24943.1864 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
49700 -2.8838E+05 3.4166E-02 7.0263E+00 D4 9596
BOND = 20549.4043 ANGLE = 1323.1007 DIHED = 5838.3625
VDWAALS = 47508.7260 EEL = -390476.8232 HBOND = 0.0000
1-4 VDW = 1936.8150 1-4 EEL = 24943.1436 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
49800 -2.8838E+05 1.4426E-02 1.2047E+00 D4 9596
BOND = 20550.0806 ANGLE = 1323.1219 DIHED = 5838.3695
VDWAALS = 47510.7413 EEL = -390481.0394 HBOND = 0.0000
1-4 VDW = 1936.8034 1-4 EEL = 24943.0992 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
49900 -2.8838E+05 1.7260E-02 2.4444E+00 D4 9596
BOND = 20550.2674 ANGLE = 1323.1975 DIHED = 5838.3775
VDWAALS = 47512.6470 EEL = -390484.7195 HBOND = 0.0000
1-4 VDW = 1936.7905 1-4 EEL = 24943.0531 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
50000 -2.8838E+05 1.4775E-02 1.3632E+00 D4 9596
BOND = 20550.7648 ANGLE = 1323.2398 DIHED = 5838.3865
VDWAALS = 47514.5614 EEL = -390488.6687 HBOND = 0.0000
1-4 VDW = 1936.7777 1-4 EEL = 24943.0067 RESTRAINT = 0.0000
Maximum number of minimization cycles reached.
FINAL RESULTS
NSTEP ENERGY RMS GMAX NAME NUMBER
50000 -2.8838E+05 1.4775E-02 1.3632E+00 D4 9596
BOND = 20550.7648 ANGLE = 1323.2398 DIHED = 5838.3865
VDWAALS = 47514.5614 EEL = -390488.6687 HBOND = 0.0000
1-4 VDW = 1936.7777 1-4 EEL = 24943.0067 RESTRAINT = 0.0000
--------------------------------------------------------------------------------
5. TIMINGS
--------------------------------------------------------------------------------
| Build the list 3.02 ( 3.02% of List )
| Other 96.85 (96.98% of List )
| List time 99.88 ( 1.43% of Nonbo)
| Short_ene time 3735.87 (90.83% of Direc)
| Other 377.05 ( 9.17% of Direc)
| Direct Ewald time 4112.92 (59.80% of Ewald)
| Adjust Ewald time 76.40 ( 1.11% of Ewald)
| Self Ewald time 0.37 ( 0.01% of Ewald)
| Fill Bspline coeffs 213.74 ( 8.48% of Recip)
| Fill charge grid 333.11 (13.21% of Recip)
| Scalar sum 538.69 (21.37% of Recip)
| Grad sum 442.63 (17.56% of Recip)
| FFT back comm time 371.00 (37.56% of FFT t)
| Other 616.83 (62.44% of FFT t)
| FFT time 987.83 (39.18% of Recip)
| Other 5.22 ( 0.21% of Recip)
| Recip Ewald time 2521.21 (36.66% of Ewald)
| Force Adjust 23.57 ( 0.34% of Ewald)
| Virial junk 94.50 ( 1.37% of Ewald)
| Other 48.66 ( 0.71% of Ewald)
| Ewald time 6877.72 (98.56% of Nonbo)
| Nonbond force 6977.86 (90.80% of Force)
| Bond/Angle/Dihedral 95.65 ( 1.24% of Force)
| FRC Collect time 375.58 ( 4.89% of Force)
| Other 235.46 ( 3.06% of Force)
| Force time 7684.55 (100.0% of Runmd)
| Runmd Time 7684.55 (97.87% of Total)
| Other 167.50 ( 2.13% of Total)
| Total time 7852.13 (100.0% of ALL )
| Highest rstack allocated: 708210
| Highest istack allocated: 14844
| Job began at 12:11:38.640 on 01/13/2010
| Setup done at 12:11:39.669 on 01/13/2010
| Run done at 14:22:30.784 on 01/13/2010
| wallclock() was called 2200054 times
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Received on Wed Jan 13 2010 - 14:00:03 PST
