Your current setup file is: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.par
 
Goniometer type: KM4 (km4gonio.xdll)
Your current setup file is: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.par

WINDOWS INFORMATION: (44.70a 64-bit (release 10-09-2024))
System version: WINDOWS 10, Build: 19045
Screen resolution:2560x1440 (Primary screen); Fonts: 96; Color: 32 bits; monitors: 2

HYPIX CAMERA INTERFACE
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"
   No constraint
   UB - matrix:
       0.000786    0.003405   -0.002800   (  0.000002    0.000003    0.000002 )
      -0.003856   -0.000863   -0.002145   (  0.000002    0.000003    0.000002 )
      -0.002157    0.002806    0.002809   (  0.000003    0.000004    0.000003 )
   M - matrix:
       0.000020   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000786    0.003405   -0.002800   (  0.000002    0.000003    0.000002 )
      -0.003856   -0.000863   -0.002145   (  0.000002    0.000003    0.000002 )
      -0.002157    0.002806    0.002809   (  0.000003    0.000004    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 292 obs out of 305 (total:305,skipped:0) (95.74%)
    unit cell:
       5.593(3)  5.583(4)  5.567(3)       
      90.56(5)  90.04(4)  89.86(5)  
      V = 173.82(18) 
    unit cell:
       5.5809(8)  5.5809(8)  5.5809(8)       
      90.0       90.0       90.0       
      V = 173.82(4) 
Multi-core copying folder files started

================================== COPY FOLDER FILES SUMMARY ===================================
Source folder path: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\csdsearches_online_Rigaku
Target folder path: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\csdsearches_Rigaku
Files copied:
	-5 folder and subfolder(s) file(s)
=============================================================================================

Multi-core copying folder files finished
Shutterless mode turned OFF for pixel detector!!! Switching to ON.
MICROED/3DED INFO: no microED-frames-digest in experiment present!
iIsMicroEDDigestValidMk1MICROEDLIC (rpputils_pro.dll): digest missing, but license ok!
MICROED/3DED INFO: Trying to add digest for future use...
MICROED/3DED INFO: Digest generator ver3 with buffer
MICROEDUTIL_CAP: MicroED license key expires in 2841 days (Wed Jun 30 11:38:21 2032)!
MICROED/3DED INFO: Data set successfully validated for the use with microED-frames-digest (Thu Sep 19 11:38:21 2024)
MICROED/3DED INFO: microED-frames-digest is valid (license:1)!
MICROEDUTIL_CAP: MicroED license key expires in 2841 days (Wed Jun 30 11:38:21 2032)!
PROFFITIO INFO: Creating PROFFIT lock file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.proffitlock
DC PROFFIT INFO: Concurrent data reduction resumed offline

Process information (Thu Sep 19 11:38:22 2024)
ID: 16236; threads 37; handles 1188; mem 379780.00 (5357428.00)kB; time: 2s

MEMORY INFO: Memory PF:14624.0, Ph:8761.0, V:5231.0;  
MEMORY INFO: Process info - Handles: 1187, Memory: PF:371.5,peak PF: 397.8, WS: 298.5, peak WS: 325.1
MEMORY INFO: RED G:4.6,H:0.5 (#993),V:158.7 (#25)
MEMORY INFO: Tracker: RED 161.5 (#6)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:14625.0, Ph:8763.0, V:5233.0;  
MEMORY INFO: Process info - Handles: 1187, Memory: PF:373.3,peak PF: 397.8, WS: 300.3, peak WS: 325.1
MEMORY INFO: RED G:4.6,H:0.5 (#993),V:160.5 (#26)
MEMORY INFO: Tracker: RED 163.3 (#7)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:26)
DC PROFFIT - Started at Thu Sep 19 11:38:22 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto
Data reduction with automatic settings
   UB - matrix:
       0.000776    0.003418   -0.002792   (  0.000000    0.000000    0.000000 )
      -0.003854   -0.000856   -0.002147   (  0.000000    0.000000    0.000000 )
      -0.002167    0.002784    0.002825   (  0.000000    0.000000    0.000000 )
      5.59142 (    0.00000 )     5.58946 (    0.00000 )     5.55903 (    0.00000 )
     90.43959 (    0.00000 )    89.95443 (    0.00000 )    89.77066 (    0.00000 )
  V =       173.73
Selected cell (from UM rr/UM ttt/UM f):
 1     5.5914     5.5895     5.5590    90.4396    89.9544    89.7707         cF
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 5.59142 5.58946 5.55903 90.43959 89.95443 89.77066
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\expinfo\exp_7295_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\expinfo\exp_7295_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\expinfo\exp_7295_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\expinfo\exp_7295_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\expinfo\exp_7295_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\expinfo\exp_7295_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: m-3 (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 11:38:22 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295
Maximum reflection width (in deg): 0.51
I/sigma threshold: 7.00

   UB - matrix:
       0.000776    0.003418   -0.002792   (  0.000000    0.000000    0.000000 )
      -0.003854   -0.000856   -0.002147   (  0.000000    0.000000    0.000000 )
      -0.002167    0.002784    0.002825   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000020   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.5914    5.5895    5.5590         
      90.4396   90.0      89.7707   
      V = 173.7298   
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_401.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_401.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=431, end=480,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_431.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_431.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_431.rpb
PROFFITPEAK info: 2141 peaks in the peak location table
UB fit with 313 obs out of 330 (total:330,skipped:0) (94.85%)
   UB - matrix:
       0.000788    0.003404   -0.002803   (  0.000002    0.000003    0.000002 )
      -0.003858   -0.000868   -0.002144   (  0.000002    0.000002    0.000002 )
      -0.002154    0.002813    0.002805   (  0.000003    0.000003    0.000003 )
   M - matrix:
       0.000020   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.592(3)  5.578(3)  5.568(3)       
      90.60(5)  90.05(4)  89.92(4)  
      V = 173.69(17) 
UB fit with 313 obs out of 330 (total:330,skipped:0) (94.85%)
   UB - matrix:
       0.000788    0.003404   -0.002803   (  0.000002    0.000003    0.000002 )
      -0.003858   -0.000868   -0.002144   (  0.000002    0.000002    0.000002 )
      -0.002154    0.002813    0.002805   (  0.000003    0.000003    0.000003 )
   M - matrix:
       0.000020   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.592(3)  5.578(3)  5.568(3)       
      90.60(5)  90.05(4)  89.92(4)  
      V = 173.69(17) 
OTKP changes: 220 1 1 1 
OTKP changes: 220 1 1 1 
OTKP changes: 220 1 1 1 
OTKP changes: 221 1 1 1 
   No constraint
   UB - matrix:
       0.000788    0.003403   -0.002802   (  0.000002    0.000003    0.000002 )
      -0.003857   -0.000868   -0.002144   (  0.000002    0.000002    0.000002 )
      -0.002154    0.002813    0.002805   (  0.000003    0.000003    0.000003 )
   M - matrix:
       0.000020   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000788    0.003403   -0.002802   (  0.000002    0.000003    0.000002 )
      -0.003857   -0.000868   -0.002144   (  0.000002    0.000002    0.000002 )
      -0.002154    0.002813    0.002805   (  0.000003    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 315 obs out of 330 (total:330,skipped:0) (95.45%)
    unit cell:
       5.594(3)  5.578(3)  5.569(3)       
      90.60(5)  90.06(4)  89.92(4)  
      V = 173.76(17) 
    unit cell:
       5.5802(8)  5.5802(8)  5.5802(8)       
      90.0       90.0       90.0       
      V = 173.76(4) 
UB fit with 315 obs out of 330 (total:330,skipped:0) (95.45%)
   UB - matrix:
       0.000788    0.003403   -0.002802   (  0.000002    0.000003    0.000002 )
      -0.003857   -0.000868   -0.002144   (  0.000002    0.000002    0.000002 )
      -0.002154    0.002813    0.002805   (  0.000003    0.000003    0.000003 )
   M - matrix:
       0.000020   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.594(3)  5.578(3)  5.569(3)       
      90.60(5)  90.06(4)  89.92(4)  
      V = 173.76(17) 
OTKP changes: 222 1 1 1 
OTKP changes: 222 1 1 1 
OTKP changes: 222 1 1 1 
OTKP changes: 222 1 1 1 
OTKP changes: 222 1 1 1 
OTKP changes: 222 1 1 1 
330 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_peakhunt_1"
Run 1 Omega scan: (-60.000 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 990 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 315 obs out of 330 (total:330,skipped:0) (95.45%)
    unit cell:
       5.594(3)  5.578(3)  5.569(3)       
      90.60(5)  90.06(4)  89.92(4)  
      V = 173.76(17) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 315 obs out of 330 (total:330,skipped:0) (95.45%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_401.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_401.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=431, end=480,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_431.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_431.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_431.rpb
29 of 224 peaks identified as outliers and rejected
195 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1"
195 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1.tabbin file
195 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.24- 1.69  |        20    |    0.047 ( 0.016)   |    0.045 ( 0.010)   |    1.056 ( 0.234)   |
  1.69- 1.39  |        20    |    0.044 ( 0.005)   |    0.043 ( 0.005)   |    0.901 ( 0.271)   |
  1.39- 1.25  |        20    |    0.040 ( 0.003)   |    0.041 ( 0.003)   |    0.782 ( 0.188)   |
  1.25- 1.14  |        20    |    0.046 ( 0.012)   |    0.042 ( 0.004)   |    0.734 ( 0.200)   |
  1.14- 1.07  |        20    |    0.043 ( 0.005)   |    0.040 ( 0.004)   |    0.672 ( 0.281)   |
  1.07- 0.94  |        20    |    0.041 ( 0.004)   |    0.040 ( 0.003)   |    0.741 ( 0.269)   |
  0.94- 0.93  |        20    |    0.042 ( 0.004)   |    0.040 ( 0.003)   |    0.709 ( 0.233)   |
  0.93- 0.88  |        20    |    0.043 ( 0.003)   |    0.042 ( 0.003)   |    0.704 ( 0.167)   |
  0.88- 0.84  |        20    |    0.042 ( 0.004)   |    0.041 ( 0.004)   |    0.761 ( 0.198)   |
  0.84- 0.80  |        15    |    0.045 ( 0.006)   |    0.042 ( 0.004)   |    0.820 ( 0.237)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.24- 0.80  |       195    |    0.043 ( 0.008)   |    0.042 ( 0.005)   |    0.787 ( 0.256)   |

Optimal grid size for profile fitting: 7 x 7

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1"
UB fit with 193 obs out of 195 (total:195,skipped:0) (98.97%)
   UB - matrix:
       0.000787    0.003402   -0.002804   (  0.000002    0.000002    0.000002 )
      -0.003854   -0.000869   -0.002147   (  0.000001    0.000001    0.000001 )
      -0.002154    0.002811    0.002805   (  0.000001    0.000002    0.000002 )
   M - matrix:
       0.000020   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.5967(16)  5.581(2)  5.566(2)       
      90.60(3)    90.08(3)  89.92(3)  
      V = 173.85(11) 
OTKP changes: 193 1 1 1 
OTKP changes: 193 1 1 1 
OTKP changes: 193 1 1 1 
OTKP changes: 193 1 1 1 
   No constraint
   UB - matrix:
       0.000786    0.003402   -0.002804   (  0.000002    0.000002    0.000002 )
      -0.003854   -0.000869   -0.002147   (  0.000001    0.000001    0.000001 )
      -0.002154    0.002811    0.002805   (  0.000001    0.000002    0.000002 )
   M - matrix:
       0.000020   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000786    0.003402   -0.002804   (  0.000002    0.000002    0.000002 )
      -0.003854   -0.000869   -0.002147   (  0.000001    0.000001    0.000001 )
      -0.002154    0.002811    0.002805   (  0.000001    0.000002    0.000002 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 193 obs out of 195 (total:195,skipped:0) (98.97%)
    unit cell:
       5.5968(16)  5.581(2)  5.566(2)       
      90.60(3)    90.08(3)  89.92(3)  
      V = 173.86(11) 
    unit cell:
       5.5813(10)  5.5813(10)  5.5813(10)       
      90.0        90.0        90.0        
      V = 173.86(5) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-60.000 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 991 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 193 obs out of 195 (total:195,skipped:0) (98.97%)
    unit cell:
       5.5968(16)  5.581(2)  5.566(2)       
      90.60(3)    90.08(3)  89.92(3)  
      V = 173.86(11) 
    unit cell:
       5.5813(10)  5.5813(10)  5.5813(10)       
      90.0        90.0        90.0        
      V = 173.86(5) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 193 obs out of 195 (total:195,skipped:0) (98.97%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_401.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_401.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=431, end=480,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_431.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_431.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_431.rpb
24 of 214 peaks identified as outliers and rejected
190 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1"
190 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1.tabbin file
190 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.24- 1.69  |        19    |    0.047 ( 0.013)   |    0.043 ( 0.005)   |    1.065 ( 0.217)   |
  1.68- 1.40  |        19    |    0.043 ( 0.005)   |    0.042 ( 0.004)   |    0.859 ( 0.278)   |
  1.39- 1.25  |        19    |    0.041 ( 0.004)   |    0.041 ( 0.004)   |    0.804 ( 0.249)   |
  1.25- 1.14  |        19    |    0.042 ( 0.003)   |    0.041 ( 0.003)   |    0.731 ( 0.204)   |
  1.14- 1.07  |        19    |    0.043 ( 0.005)   |    0.041 ( 0.004)   |    0.741 ( 0.323)   |
  1.07- 0.94  |        19    |    0.041 ( 0.003)   |    0.043 ( 0.012)   |    0.684 ( 0.310)   |
  0.94- 0.94  |        19    |    0.040 ( 0.004)   |    0.039 ( 0.003)   |    0.692 ( 0.263)   |
  0.93- 0.88  |        19    |    0.043 ( 0.003)   |    0.042 ( 0.003)   |    0.735 ( 0.184)   |
  0.88- 0.85  |        19    |    0.044 ( 0.008)   |    0.041 ( 0.004)   |    0.732 ( 0.249)   |
  0.85- 0.80  |        19    |    0.045 ( 0.005)   |    0.043 ( 0.004)   |    0.844 ( 0.272)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.24- 0.80  |       190    |    0.043 ( 0.006)   |    0.042 ( 0.005)   |    0.789 ( 0.280)   |

Optimal grid size for profile fitting: 7 x 7


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 0.9  |        19    |    0.047 ( 0.013)   |    0.043 ( 0.006)   |    1.022 ( 0.265)   |
  0.9- 1.0  |        19    |    0.043 ( 0.005)   |    0.042 ( 0.004)   |    0.919 ( 0.283)   |
  1.0- 1.1  |        20    |    0.040 ( 0.004)   |    0.042 ( 0.004)   |    0.782 ( 0.210)   |
  1.1- 1.3  |        19    |    0.043 ( 0.005)   |    0.041 ( 0.003)   |    0.750 ( 0.262)   |
  1.3- 1.3  |        19    |    0.042 ( 0.004)   |    0.040 ( 0.005)   |    0.681 ( 0.303)   |
  1.3- 1.5  |        19    |    0.041 ( 0.004)   |    0.042 ( 0.012)   |    0.768 ( 0.320)   |
  1.5- 1.5  |        19    |    0.041 ( 0.003)   |    0.040 ( 0.003)   |    0.666 ( 0.219)   |
  1.5- 1.6  |        19    |    0.043 ( 0.003)   |    0.042 ( 0.003)   |    0.720 ( 0.172)   |
  1.6- 1.7  |        19    |    0.044 ( 0.008)   |    0.041 ( 0.004)   |    0.723 ( 0.252)   |
  1.7- 1.8  |        18    |    0.045 ( 0.005)   |    0.043 ( 0.004)   |    0.860 ( 0.271)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.8  |       190    |    0.043 ( 0.006)   |    0.042 ( 0.005)   |    0.789 ( 0.280)   |

Fitted profile normalization line parameters
 e1 dimension: a=-0.0316 b=1.04
 e2 dimension: a=-0.0230 b=1.03
 e3 dimension: a=-0.2769 b=1.36

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       419 lp-corr:         5
Maximum peak integral for reflections I/sig<=    100 - raw:     12563 lp-corr:       300
Maximum peak integral for reflections I/sig<=  10000 - raw:    397344 lp-corr:      1039
PROFFITPEAK - Finished at Thu Sep 19 11:38:27 2024
PROFFITMAIN - Started at Thu Sep 19 11:38:27 2024
OTKP changes: 187 1 1 1 
   No constraint
   UB - matrix:
       0.000787    0.003405   -0.002805   (  0.000001    0.000001    0.000001 )
      -0.003836   -0.000892   -0.002170   (  0.000001    0.000001    0.000001 )
      -0.002202    0.002797    0.002779   (  0.000000    0.000001    0.000001 )
   M - matrix:
       0.000020   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000787    0.003405   -0.002805   (  0.000001    0.000001    0.000001 )
      -0.003836   -0.000892   -0.002170   (  0.000001    0.000001    0.000001 )
      -0.002202    0.002797    0.002779   (  0.000000    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 187 obs out of 190 (total:190,skipped:0) (98.42%)
    unit cell:
       5.5875(11)  5.5825(12)  5.5715(12)       
      90.453(18)  89.993(16)  89.838(17)  
      V = 173.78(6) 
    unit cell:
       5.5804(10)  5.5804(10)  5.5804(10)       
      90.0        90.0        90.0        
      V = 173.78(5) 

*** 3D integration started - run 1 (iprocessrunproffitmain) ***

Discarded reflections (start of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
Run 1 Omega scan: (-60.000 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 1016 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 187 obs out of 190 (total:190,skipped:0) (98.42%)
    unit cell:
       5.5875(11)  5.5825(12)  5.5715(12)       
      90.453(18)  89.993(16)  89.838(17)  
      V = 173.78(6) 
    unit cell:
       5.5804(10)  5.5804(10)  5.5804(10)       
      90.0        90.0        90.0        
      V = 173.78(5) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 187 obs out of 190 (total:190,skipped:0) (98.42%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.004492   -0.000013   -0.000001   (  0.000001    0.000001    0.000001 )
       0.000000    0.004496    0.000036   (  0.000001    0.000001    0.000001 )
       0.000000    0.000000    0.004505   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.004492   -0.000013   -0.000001   (  0.000001    0.000001    0.000001 )
       0.000000    0.004496    0.000036   (  0.000001    0.000001    0.000001 )
       0.000000    0.000000    0.004505   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 187 obs out of 190 (total:190,skipped:0) (98.42%)
    unit cell:
       5.5875(10)  5.5825(15)  5.5715(9)       
      90.453(18)  89.993(15)  89.838(18) 
      V = 173.78(6) 
    unit cell:
       5.5804(10)  5.5804(10)  5.5804(10)       
      90.0        90.0        90.0        
      V = 173.78(5) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1"
Background parameters (old style):       50       50 SHORT follow:0
Smart background used for integration: frame range=       1
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.rpb
PRO INFO: User interrupt from dialog (Thu Sep 19 11:38:28 2024)
User interrupt at Thu Sep 19 11:38:28 2024
PROFFITIO INFO: Removing PROFFIT lock file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.proffitlock
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_cracker.par written
 
Instrument model: dd: 647.00, x0: 387.60, y0: 193.20, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295"
