Your current setup file is: D:\Data\xs1714a\xs1714a.par Goniometer type: KM4 (km4gonio.xdll) Your current setup file is: D:\Data\xs1714a\xs1714a.par WINDOWS INFORMATION: (39.29c (release 19-06-2017)) System version:Windows7,Service Pack 1 (Build 7601) Screen resolution:1600x1200; Fonts: 120; Color: 32 bits Switching to new KM4 collision model (Atlas (SuperNova, Dual, Cu at home/near, Mo active, extended big cabinet), rail: Extended,1.1.20.)... Collision model: SuperNova (Dual, Cu at home/near), CCS camera Atlas, Large cabinet extended access, Extended rail, Beamstop gemini Mo CAMCCS CCD INTERFACE ************************************************** WARNING: ************************************************** StructureExplorer program is not installed in the system or is not associated with current version of CryslisPro Install the StructureExplorer program (minimum version 2.2.0) and associate with the CryslisPro by choosing directory path for StructureExplorer in RED Program Options in Programs tab. ************************************************************************************************************** ***************************************************************************************************************************** Shelxt makes Autochem more performant and enables the 'What is this?' tool. For more information look in help file. ***************************************************************************************************************************** Reading tabbin file: "D:\Data\xs1714a\xs1714a_peakhunt" No constraint UB - matrix: -0.025002 -0.079265 -0.015543 ( 0.000009 0.000009 0.000009 ) 0.072291 -0.029186 0.032796 ( 0.000009 0.000009 0.000009 ) -0.036125 -0.003597 0.076350 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007156 0.000002 0.000001 ( 0.000001 0.000001 0.000001 ) 0.000002 0.007148 0.000000 ( 0.000001 0.000001 0.000001 ) 0.000001 0.000000 0.007146 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.025002 -0.079265 -0.015543 ( 0.000009 0.000009 0.000009 ) 0.072291 -0.029186 0.032796 ( 0.000009 0.000009 0.000009 ) -0.036125 -0.003597 0.076350 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007149 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007149 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007149 ( 0.000000 0.000000 0.000000 ) UB fit with 4258 obs out of 4776 (total:4777,skipped:1) (89.15%) unit cell: 8.3847(9) 8.3897(9) 8.3904(8) 90.002(8) 90.011(8) 90.014(8) V = 590.23(10) unit cell: 8.3883(3) 8.3883(3) 8.3883(3) 90.0 90.0 90.0 V = 590.23(3) No constraint UB - matrix: -0.025011 -0.079249 -0.015539 ( 0.000009 0.000009 0.000009 ) 0.072276 -0.029204 0.032784 ( 0.000009 0.000009 0.000009 ) -0.036119 -0.003590 0.076340 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007154 0.000001 0.000001 ( 0.000002 0.000001 0.000001 ) 0.000001 0.007146 -0.000000 ( 0.000001 0.000001 0.000001 ) 0.000001 -0.000000 0.007144 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.025011 -0.079249 -0.015539 ( 0.000009 0.000009 0.000009 ) 0.072276 -0.029204 0.032784 ( 0.000009 0.000009 0.000009 ) -0.036119 -0.003590 0.076340 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007147 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007147 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007147 ( 0.000000 0.000000 0.000000 ) UB fit with 4263 obs out of 4776 (total:4777,skipped:1) (89.26%) unit cell: 8.3860(9) 8.3906(9) 8.3919(8) 89.999(8) 90.007(8) 90.008(8) V = 590.48(10) unit cell: 8.3895(3) 8.3895(3) 8.3895(3) 90.0 90.0 90.0 V = 590.48(3) UB fit with 4263 obs out of 4776 (total:4777,skipped:1) (89.26%) UB - matrix: -0.025012 -0.079248 -0.015538 ( 0.000009 0.000009 0.000009 ) 0.072275 -0.029206 0.032782 ( 0.000009 0.000009 0.000009 ) -0.036120 -0.003589 0.076340 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007154 0.000001 0.000001 ( 0.000002 0.000001 0.000001 ) 0.000001 0.007146 -0.000000 ( 0.000001 0.000001 0.000001 ) 0.000001 -0.000000 0.007144 ( 0.000001 0.000001 0.000001 ) unit cell: 8.3861(9) 8.3907(9) 8.3919(8) 90.000(8) 90.004(8) 90.007(8) V = 590.50(10) No constraint UB - matrix: -0.025013 -0.079248 -0.015537 ( 0.000009 0.000009 0.000009 ) 0.072275 -0.029206 0.032781 ( 0.000009 0.000009 0.000009 ) -0.036120 -0.003588 0.076341 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007154 0.000001 0.000000 ( 0.000002 0.000001 0.000001 ) 0.000001 0.007146 -0.000000 ( 0.000001 0.000001 0.000001 ) 0.000000 -0.000000 0.007144 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.025013 -0.079248 -0.015537 ( 0.000009 0.000009 0.000009 ) 0.072275 -0.029206 0.032781 ( 0.000009 0.000009 0.000009 ) -0.036120 -0.003588 0.076341 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007147 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007147 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007147 ( 0.000000 0.000000 0.000000 ) UB fit with 4265 obs out of 4776 (total:4777,skipped:1) (89.30%) unit cell: 8.3861(9) 8.3906(9) 8.3919(8) 90.000(8) 90.003(8) 90.008(8) V = 590.49(10) unit cell: 8.3895(3) 8.3895(3) 8.3895(3) 90.0 90.0 90.0 V = 590.49(3) OTKP changes: 214 2 4 6 Cycle 1 - Res: 0.022862, da=0.019281, sx=0.002740, sy=0.004030, h=0.007007, k=0.006381, l=0.006113, LM=0.000000 Cycle 2 - Res: 0.021998, da=0.019055, sx=0.002626, sy=0.003280, h=0.006067, k=0.005917, l=0.005599, LM=0.000000 Cycle 3 - Res: 0.021999, da=0.019056, sx=0.002627, sy=0.003279, h=0.006067, k=0.005917, l=0.005599, LM=0.000000 Cycle 4 - Res: 0.021999, da=0.019056, sx=0.002627, sy=0.003279, h=0.006067, k=0.005917, l=0.005599, LM=0.000000 Model change (all parameters): Omega Offset 0.002850 0.030922 0.0280721 5.27283e-007 1 Kappa Offset -0.132400 -0.132400 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.021780 50.021780 0 0 0 Beta Value -0.006110 -0.006110 0 0 0 Theta Offset -0.148000 -0.155972 -0.00797204 1.19862e-006 1 Det. D. Scale 53.000000 52.799964 -0.200036 7.4874e-007 1 Det. Offset X 1028.284000 1027.336088 -0.947912 2.62003e-005 1 Det. Offset Y 1027.509000 1024.776485 -2.73251 2.68987e-005 1 Det. Rot. X 0.746000 0.721726 -0.0242736 5.4229e-007 1 Det. Rot. Y -0.076000 -0.080753 -0.00475277 1.12072e-006 1 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.009840 -0.024386 -0.0145456 5.8256e-007 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X 2.686765 2.713559 0.0267946 5.0473e-007 1 Cryst. Rot. Y -25.280416 -25.297873 -0.0174569 4.75927e-007 1 Cryst. Rot. Z -109.089953 -109.083419 0.00653392 7.04245e-007 1 Rec. latt. a* 0.119246 0.119481 0.000235293 1.16216e-009 1 Rec. latt. b* 0.119180 0.119405 0.000224635 1.15398e-009 1 Rec. latt. c* 0.119162 0.119469 0.000306993 1.19413e-009 1 Rec. latt. al* 90.000052 89.994831 -0.00522138 6.33738e-007 1 Rec. latt. be* 89.996533 89.980376 -0.0161571 6.71267e-007 1 Rec. latt. ga* 89.992412 90.006380 0.013968 6.49316e-007 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 No constraint UB - matrix: -0.025039 -0.079415 -0.015627 ( 0.000008 0.000008 0.000008 ) 0.072420 -0.029267 0.032887 ( 0.000009 0.000009 0.000009 ) -0.036214 -0.003599 0.076505 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007183 -0.000001 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.007176 0.000003 ( 0.000001 0.000001 0.000001 ) 0.000002 0.000003 0.007179 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.025039 -0.079415 -0.015627 ( 0.000008 0.000008 0.000008 ) 0.072420 -0.029267 0.032887 ( 0.000009 0.000009 0.000009 ) -0.036214 -0.003599 0.076505 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007177 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007177 ( 0.000000 0.000000 0.000000 ) UB fit with 4274 obs out of 4776 (total:4777,skipped:1) (89.49%) unit cell: 8.3690(8) 8.3730(8) 8.3715(8) 90.025(8) 90.019(8) 89.995(8) V = 586.63(10) unit cell: 8.3712(2) 8.3712(2) 8.3712(2) 90.0 90.0 90.0 V = 586.63(3) No constraint UB - matrix: -0.025037 -0.079417 -0.015625 ( 0.000008 0.000008 0.000008 ) 0.072421 -0.029267 0.032886 ( 0.000009 0.000009 0.000009 ) -0.036213 -0.003599 0.076505 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007183 -0.000001 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.007176 0.000003 ( 0.000001 0.000001 0.000001 ) 0.000002 0.000003 0.007179 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.025037 -0.079417 -0.015625 ( 0.000008 0.000008 0.000008 ) 0.072421 -0.029267 0.032886 ( 0.000009 0.000009 0.000009 ) -0.036213 -0.003599 0.076505 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007177 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007177 ( 0.000000 0.000000 0.000000 ) UB fit with 4276 obs out of 4776 (total:4777,skipped:1) (89.53%) unit cell: 8.3690(8) 8.3729(8) 8.3716(8) 90.025(8) 90.019(8) 89.993(8) V = 586.62(10) unit cell: 8.3712(2) 8.3712(2) 8.3712(2) 90.0 90.0 90.0 V = 586.62(3) WD P/CAL INFO: D:\Data\xs1714a\xs1714a_cracker.par written Instrument model: dd: 52.80, x0: 1027.34, y0: 1024.78, beam: -0.02, o0: 0.03, t0: -0.16, k0: -0.13 Writing tabbin file: "D:\Data\xs1714a\xs1714a_peakhunt" 4765 peak differences on 820 frames put into peak table Writing tabbin file: "D:\Data\xs1714a\xs1714a_peakhunt" No constraint UB - matrix: -0.025036 -0.079417 -0.015624 ( 0.000008 0.000008 0.000008 ) 0.072421 -0.029267 0.032887 ( 0.000009 0.000009 0.000009 ) -0.036214 -0.003600 0.076505 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007183 -0.000001 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.007177 0.000003 ( 0.000001 0.000001 0.000001 ) 0.000002 0.000003 0.007179 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.025036 -0.079417 -0.015624 ( 0.000008 0.000008 0.000008 ) 0.072421 -0.029267 0.032887 ( 0.000009 0.000009 0.000009 ) -0.036214 -0.003600 0.076505 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007177 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007177 ( 0.000000 0.000000 0.000000 ) UB fit with 4275 obs out of 4776 (total:4777,skipped:1) (89.51%) unit cell: 8.3690(8) 8.3728(8) 8.3716(8) 90.023(8) 90.019(8) 89.992(8) V = 586.62(10) unit cell: 8.3711(2) 8.3711(2) 8.3711(2) 90.0 90.0 90.0 V = 586.62(3) UB fit with 4275 obs out of 4776 (total:4777,skipped:1) (89.51%) UB - matrix: -0.025035 -0.079417 -0.015623 ( 0.000008 0.000008 0.000008 ) 0.072422 -0.029267 0.032887 ( 0.000009 0.000009 0.000009 ) -0.036213 -0.003599 0.076505 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007183 -0.000001 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.007176 0.000003 ( 0.000001 0.000001 0.000001 ) 0.000002 0.000003 0.007179 ( 0.000001 0.000001 0.000001 ) unit cell: 8.3690(8) 8.3729(8) 8.3716(8) 90.023(8) 90.019(8) 89.992(8) V = 586.62(10) No constraint UB - matrix: -0.025035 -0.079417 -0.015623 ( 0.000008 0.000008 0.000008 ) 0.072422 -0.029267 0.032887 ( 0.000009 0.000009 0.000009 ) -0.036213 -0.003599 0.076505 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007183 -0.000001 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.007176 0.000003 ( 0.000001 0.000001 0.000001 ) 0.000002 0.000003 0.007179 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.025035 -0.079417 -0.015623 ( 0.000008 0.000008 0.000008 ) 0.072422 -0.029267 0.032887 ( 0.000009 0.000009 0.000009 ) -0.036213 -0.003599 0.076505 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007177 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007177 ( 0.000000 0.000000 0.000000 ) UB fit with 4275 obs out of 4776 (total:4777,skipped:1) (89.51%) unit cell: 8.3690(8) 8.3729(8) 8.3716(8) 90.023(8) 90.019(8) 89.992(8) V = 586.62(10) unit cell: 8.3712(2) 8.3712(2) 8.3712(2) 90.0 90.0 90.0 V = 586.62(3) OTKP changes: 214 2 4 6 Cycle 1 - Res: 0.022718, da=0.019825, sx=0.002685, sy=0.003320, h=0.006100, k=0.005974, l=0.005655, LM=0.000000 Cycle 2 - Res: 0.022711, da=0.019829, sx=0.002664, sy=0.003330, h=0.006089, k=0.005964, l=0.005638, LM=0.000000 Cycle 3 - Res: 0.022711, da=0.019829, sx=0.002664, sy=0.003330, h=0.006089, k=0.005964, l=0.005638, LM=0.000000 Cycle 4 - Res: 0.022711, da=0.019829, sx=0.002664, sy=0.003330, h=0.006089, k=0.005964, l=0.005638, LM=0.000000 Model change (all parameters): Omega Offset 0.030922 0.030716 -0.000206336 5.42917e-007 1 Kappa Offset -0.132400 -0.132400 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.021780 50.021780 0 0 0 Beta Value -0.006110 -0.006110 0 0 0 Theta Offset -0.155972 -0.159582 -0.00361026 1.22974e-006 1 Det. D. Scale 52.799964 52.789753 -0.0102116 7.71139e-007 1 Det. Offset X 1027.336088 1027.230458 -0.10563 2.68965e-005 1 Det. Offset Y 1024.776485 1024.570923 -0.205562 2.76511e-005 1 Det. Rot. X 0.721726 0.720027 -0.0016998 5.57925e-007 1 Det. Rot. Y -0.080753 -0.074858 0.00589436 1.15129e-006 1 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.024386 -0.028322 -0.00393681 5.99568e-007 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X 2.697190 2.711218 0.0140277 5.18429e-007 1 Cryst. Rot. Y -25.295149 -25.299152 -0.0040034 4.88319e-007 1 Cryst. Rot. Z -109.069700 -109.084609 -0.0149092 7.24292e-007 1 Rec. latt. a* 0.119489 0.119491 2.79072e-006 1.19539e-009 1 Rec. latt. b* 0.119433 0.119411 -2.21618e-005 1.18679e-009 1 Rec. latt. c* 0.119451 0.119481 2.98409e-005 1.23048e-009 1 Rec. latt. al* 89.977375 89.993737 0.0163617 6.51809e-007 1 Rec. latt. be* 89.981176 89.984256 0.00307985 6.89785e-007 1 Rec. latt. ga* 90.007735 90.005720 -0.00201525 6.66613e-007 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 No constraint UB - matrix: -0.025039 -0.079420 -0.015628 ( 0.000008 0.000008 0.000008 ) 0.072425 -0.029267 0.032889 ( 0.000009 0.000009 0.000009 ) -0.036217 -0.003600 0.076512 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007184 -0.000001 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.007177 0.000003 ( 0.000001 0.000001 0.000001 ) 0.000002 0.000003 0.007180 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.025039 -0.079420 -0.015628 ( 0.000008 0.000008 0.000008 ) 0.072425 -0.029267 0.032889 ( 0.000009 0.000009 0.000009 ) -0.036217 -0.003600 0.076512 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007178 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007178 ( 0.000000 0.000000 0.000000 ) UB fit with 4273 obs out of 4776 (total:4777,skipped:1) (89.47%) unit cell: 8.3685(8) 8.3725(8) 8.3708(8) 90.025(8) 90.018(8) 89.995(8) V = 586.50(10) unit cell: 8.3706(2) 8.3706(2) 8.3706(2) 90.0 90.0 90.0 V = 586.50(3) No constraint UB - matrix: -0.025036 -0.079422 -0.015627 ( 0.000008 0.000008 0.000008 ) 0.072427 -0.029267 0.032888 ( 0.000009 0.000009 0.000009 ) -0.036216 -0.003600 0.076511 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007184 -0.000001 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.007177 0.000003 ( 0.000001 0.000001 0.000001 ) 0.000002 0.000003 0.007180 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.025036 -0.079422 -0.015627 ( 0.000008 0.000008 0.000008 ) 0.072427 -0.029267 0.032888 ( 0.000009 0.000009 0.000009 ) -0.036216 -0.003600 0.076511 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007178 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007178 ( 0.000000 0.000000 0.000000 ) UB fit with 4274 obs out of 4776 (total:4777,skipped:1) (89.49%) unit cell: 8.3685(8) 8.3724(8) 8.3709(8) 90.025(8) 90.018(8) 89.993(8) V = 586.50(10) unit cell: 8.3706(2) 8.3706(2) 8.3706(2) 90.0 90.0 90.0 V = 586.50(3) No constraint UB - matrix: -0.025035 -0.079417 -0.015623 ( 0.000008 0.000008 0.000008 ) 0.072422 -0.029267 0.032887 ( 0.000009 0.000009 0.000009 ) -0.036213 -0.003599 0.076505 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007183 -0.000001 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.007176 0.000003 ( 0.000001 0.000001 0.000001 ) 0.000002 0.000003 0.007179 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.025035 -0.079417 -0.015623 ( 0.000008 0.000008 0.000008 ) 0.072422 -0.029267 0.032887 ( 0.000009 0.000009 0.000009 ) -0.036213 -0.003599 0.076505 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007177 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007177 ( 0.000000 0.000000 0.000000 ) UB fit with 4275 obs out of 4776 (total:4777,skipped:1) (89.51%) unit cell: 8.3690(8) 8.3729(8) 8.3716(8) 90.023(8) 90.019(8) 89.992(8) V = 586.62(10) unit cell: 8.3712(2) 8.3712(2) 8.3712(2) 90.0 90.0 90.0 V = 586.62(3) Cycle 1 - Res: 0.022718, da=0.019825, sx=0.002685, sy=0.003320, h=0.006100, k=0.005974, l=0.005655, LM=0.000000 Cycle 2 - Res: 0.022711, da=0.019829, sx=0.002664, sy=0.003330, h=0.006089, k=0.005964, l=0.005637, LM=0.000000 Cycle 3 - Res: 0.022711, da=0.019829, sx=0.002664, sy=0.003330, h=0.006089, k=0.005964, l=0.005637, LM=0.000000 Cycle 4 - Res: 0.022711, da=0.019829, sx=0.002664, sy=0.003330, h=0.006089, k=0.005964, l=0.005637, LM=0.000000 Model change (all parameters): Omega Offset 0.030922 0.031119 0.000197283 5.25063e-007 1 Kappa Offset -0.132400 -0.132400 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.021780 50.021780 0 0 0 Beta Value -0.006110 -0.006110 0 0 0 Theta Offset -0.155972 -0.155972 0 0 0 Det. D. Scale 52.799964 52.789746 -0.010218 7.71039e-007 1 Det. Offset X 1027.336088 1027.306999 -0.0290889 6.60627e-006 1 Det. Offset Y 1024.776485 1024.572346 -0.204139 2.76441e-005 1 Det. Rot. X 0.721726 0.720026 -0.00170064 5.57859e-007 1 Det. Rot. Y -0.080753 -0.074879 0.00587407 1.15115e-006 1 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.024386 -0.028319 -0.00393371 5.99499e-007 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X 2.697190 2.711226 0.0140357 5.18366e-007 1 Cryst. Rot. Y -25.295149 -25.299165 -0.00401589 4.88248e-007 1 Cryst. Rot. Z -109.069700 -109.084553 -0.0148529 7.23982e-007 1 Rec. latt. a* 0.119489 0.119492 3.14226e-006 1.18928e-009 1 Rec. latt. b* 0.119433 0.119412 -2.18161e-005 1.1808e-009 1 Rec. latt. c* 0.119451 0.119481 3.01466e-005 1.22595e-009 1 Rec. latt. al* 89.977375 89.993707 0.0163313 6.51658e-007 1 Rec. latt. be* 89.981176 89.984287 0.00311092 6.89632e-007 1 Rec. latt. ga* 90.007735 90.005806 -0.00192901 6.65892e-007 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 No constraint UB - matrix: -0.025039 -0.079420 -0.015628 ( 0.000008 0.000008 0.000008 ) 0.072425 -0.029267 0.032889 ( 0.000009 0.000009 0.000009 ) -0.036217 -0.003600 0.076512 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007184 -0.000001 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.007177 0.000003 ( 0.000001 0.000001 0.000001 ) 0.000002 0.000003 0.007180 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.025039 -0.079420 -0.015628 ( 0.000008 0.000008 0.000008 ) 0.072425 -0.029267 0.032889 ( 0.000009 0.000009 0.000009 ) -0.036217 -0.003600 0.076512 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007178 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007178 ( 0.000000 0.000000 0.000000 ) UB fit with 4273 obs out of 4776 (total:4777,skipped:1) (89.47%) unit cell: 8.3684(8) 8.3725(8) 8.3708(8) 90.025(8) 90.018(8) 89.995(8) V = 586.50(10) unit cell: 8.3706(2) 8.3706(2) 8.3706(2) 90.0 90.0 90.0 V = 586.50(3) No constraint UB - matrix: -0.025036 -0.079422 -0.015627 ( 0.000008 0.000008 0.000008 ) 0.072427 -0.029267 0.032888 ( 0.000009 0.000009 0.000009 ) -0.036216 -0.003600 0.076511 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007184 -0.000001 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.007177 0.000003 ( 0.000001 0.000001 0.000001 ) 0.000002 0.000003 0.007180 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.025036 -0.079422 -0.015627 ( 0.000008 0.000008 0.000008 ) 0.072427 -0.029267 0.032888 ( 0.000009 0.000009 0.000009 ) -0.036216 -0.003600 0.076511 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007178 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007178 ( 0.000000 0.000000 0.000000 ) UB fit with 4274 obs out of 4776 (total:4777,skipped:1) (89.49%) unit cell: 8.3684(8) 8.3724(8) 8.3709(8) 90.025(8) 90.018(8) 89.993(8) V = 586.50(10) unit cell: 8.3706(2) 8.3706(2) 8.3706(2) 90.0 90.0 90.0 V = 586.50(3) No constraint UB - matrix: -0.025035 -0.079417 -0.015623 ( 0.000008 0.000008 0.000008 ) 0.072422 -0.029267 0.032887 ( 0.000009 0.000009 0.000009 ) -0.036213 -0.003599 0.076505 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007183 -0.000001 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.007176 0.000003 ( 0.000001 0.000001 0.000001 ) 0.000002 0.000003 0.007179 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.025035 -0.079417 -0.015623 ( 0.000008 0.000008 0.000008 ) 0.072422 -0.029267 0.032887 ( 0.000009 0.000009 0.000009 ) -0.036213 -0.003599 0.076505 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007177 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007177 ( 0.000000 0.000000 0.000000 ) UB fit with 4275 obs out of 4776 (total:4777,skipped:1) (89.51%) unit cell: 8.3690(8) 8.3729(8) 8.3716(8) 90.023(8) 90.019(8) 89.992(8) V = 586.62(10) unit cell: 8.3712(2) 8.3712(2) 8.3712(2) 90.0 90.0 90.0 V = 586.62(3) Cycle 1 - Res: 0.022718, da=0.019825, sx=0.002685, sy=0.003320, h=0.006100, k=0.005974, l=0.005655, LM=0.000000 Cycle 2 - Res: 0.022711, da=0.019829, sx=0.002664, sy=0.003330, h=0.006089, k=0.005964, l=0.005637, LM=0.000000 Cycle 3 - Res: 0.022711, da=0.019829, sx=0.002664, sy=0.003330, h=0.006089, k=0.005964, l=0.005637, LM=0.000000 Cycle 4 - Res: 0.022711, da=0.019829, sx=0.002664, sy=0.003330, h=0.006089, k=0.005964, l=0.005637, LM=0.000000 Model change (all parameters): Omega Offset 0.030922 0.030922 0 0 0 Kappa Offset -0.132400 -0.132400 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.021780 50.021780 0 0 0 Beta Value -0.006110 -0.006110 0 0 0 Theta Offset -0.155972 -0.155972 0 0 0 Det. D. Scale 52.799964 52.789831 -0.0101333 7.37424e-007 1 Det. Offset X 1027.336088 1027.307539 -0.0285488 6.44791e-006 1 Det. Offset Y 1024.776485 1024.572459 -0.204026 2.76394e-005 1 Det. Rot. X 0.721726 0.719926 -0.00180009 4.90985e-007 1 Det. Rot. Y -0.080753 -0.074875 0.00587736 1.15099e-006 1 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.024386 -0.028289 -0.00390305 5.93821e-007 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X 2.697190 2.711196 0.014006 5.12242e-007 1 Cryst. Rot. Y -25.295149 -25.299157 -0.00400773 4.87711e-007 1 Cryst. Rot. Z -109.069700 -109.084396 -0.0146961 5.91443e-007 1 Rec. latt. a* 0.119489 0.119492 3.0563e-006 1.16699e-009 1 Rec. latt. b* 0.119433 0.119412 -2.18836e-005 1.16691e-009 1 Rec. latt. c* 0.119451 0.119481 3.00468e-005 1.19688e-009 1 Rec. latt. al* 89.977375 89.993705 0.0163293 6.51562e-007 1 Rec. latt. be* 89.981176 89.984274 0.00309737 6.88617e-007 1 Rec. latt. ga* 90.007735 90.005791 -0.0019441 6.64602e-007 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 No constraint UB - matrix: -0.025039 -0.079420 -0.015628 ( 0.000008 0.000008 0.000008 ) 0.072425 -0.029267 0.032889 ( 0.000009 0.000009 0.000009 ) -0.036217 -0.003600 0.076512 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007184 -0.000001 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.007177 0.000003 ( 0.000001 0.000001 0.000001 ) 0.000002 0.000003 0.007180 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.025039 -0.079420 -0.015628 ( 0.000008 0.000008 0.000008 ) 0.072425 -0.029267 0.032889 ( 0.000009 0.000009 0.000009 ) -0.036217 -0.003600 0.076512 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007178 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007178 ( 0.000000 0.000000 0.000000 ) UB fit with 4273 obs out of 4776 (total:4777,skipped:1) (89.47%) unit cell: 8.3685(8) 8.3725(8) 8.3708(8) 90.025(8) 90.018(8) 89.995(8) V = 586.50(10) unit cell: 8.3706(2) 8.3706(2) 8.3706(2) 90.0 90.0 90.0 V = 586.50(3) No constraint UB - matrix: -0.025036 -0.079422 -0.015627 ( 0.000008 0.000008 0.000008 ) 0.072427 -0.029267 0.032888 ( 0.000009 0.000009 0.000009 ) -0.036216 -0.003600 0.076511 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007184 -0.000001 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.007177 0.000003 ( 0.000001 0.000001 0.000001 ) 0.000002 0.000003 0.007180 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.025036 -0.079422 -0.015627 ( 0.000008 0.000008 0.000008 ) 0.072427 -0.029267 0.032888 ( 0.000009 0.000009 0.000009 ) -0.036216 -0.003600 0.076511 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007178 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007178 ( 0.000000 0.000000 0.000000 ) UB fit with 4274 obs out of 4776 (total:4777,skipped:1) (89.49%) unit cell: 8.3685(8) 8.3724(8) 8.3709(8) 90.025(8) 90.018(8) 89.993(8) V = 586.50(10) unit cell: 8.3706(2) 8.3706(2) 8.3706(2) 90.0 90.0 90.0 V = 586.50(3) No constraint UB - matrix: -0.025035 -0.079417 -0.015623 ( 0.000008 0.000008 0.000008 ) 0.072422 -0.029267 0.032887 ( 0.000009 0.000009 0.000009 ) -0.036213 -0.003599 0.076505 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007183 -0.000001 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.007176 0.000003 ( 0.000001 0.000001 0.000001 ) 0.000002 0.000003 0.007179 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.025035 -0.079417 -0.015623 ( 0.000008 0.000008 0.000008 ) 0.072422 -0.029267 0.032887 ( 0.000009 0.000009 0.000009 ) -0.036213 -0.003599 0.076505 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007177 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007177 ( 0.000000 0.000000 0.000000 ) UB fit with 4275 obs out of 4776 (total:4777,skipped:1) (89.51%) unit cell: 8.3690(8) 8.3729(8) 8.3716(8) 90.023(8) 90.019(8) 89.992(8) V = 586.62(10) unit cell: 8.3712(2) 8.3712(2) 8.3712(2) 90.0 90.0 90.0 V = 586.62(3) Cycle 1 - Res: 0.022718, da=0.019825, sx=0.002685, sy=0.003320, h=0.006100, k=0.005974, l=0.005655, LM=0.000000 Cycle 2 - Res: 0.022708, da=0.019825, sx=0.002665, sy=0.003327, h=0.006095, k=0.005963, l=0.005635, LM=0.000000 Cycle 3 - Res: 0.022708, da=0.019825, sx=0.002665, sy=0.003327, h=0.006095, k=0.005963, l=0.005635, LM=0.000000 Cycle 4 - Res: 0.022708, da=0.019825, sx=0.002665, sy=0.003327, h=0.006095, k=0.005963, l=0.005635, LM=0.000000 Model change (all parameters): Omega Offset 0.030922 0.030922 0 0 0 Kappa Offset -0.132400 -0.132400 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.021780 50.021780 0 0 0 Beta Value -0.006110 -0.006110 0 0 0 Theta Offset -0.155972 -0.155972 0 0 0 Det. D. Scale 52.799964 52.799964 0 0 0 Det. Offset X 1027.336088 1027.324505 -0.011583 6.25049e-006 1 Det. Offset Y 1024.776485 1024.790294 0.0138091 6.04702e-006 1 Det. Rot. X 0.721726 0.721726 0 0 0 Det. Rot. Y -0.080753 -0.080753 0 0 0 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.024386 -0.024386 0 0 0 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X 2.697190 2.710381 0.0131909 5.09258e-007 1 Cryst. Rot. Y -25.295149 -25.298536 -0.00338731 4.74531e-007 1 Cryst. Rot. Z -109.069700 -109.086770 -0.0170695 5.37018e-007 1 Rec. latt. a* 0.119489 0.119484 -5.05281e-006 1.01663e-009 1 Rec. latt. b* 0.119433 0.119403 -3.00794e-005 9.87241e-010 1 Rec. latt. c* 0.119451 0.119472 2.07188e-005 9.78994e-010 1 Rec. latt. al* 89.977375 89.993504 0.0161285 6.4971e-007 1 Rec. latt. be* 89.981176 89.982923 0.00174685 6.68759e-007 1 Rec. latt. ga* 90.007735 90.005096 -0.00263882 6.62729e-007 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 No constraint UB - matrix: -0.025040 -0.079414 -0.015627 ( 0.000008 0.000008 0.000008 ) 0.072420 -0.029267 0.032887 ( 0.000009 0.000009 0.000009 ) -0.036214 -0.003599 0.076506 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007183 -0.000001 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.007176 0.000003 ( 0.000001 0.000001 0.000001 ) 0.000002 0.000003 0.007179 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.025040 -0.079414 -0.015627 ( 0.000008 0.000008 0.000008 ) 0.072420 -0.029267 0.032887 ( 0.000009 0.000009 0.000009 ) -0.036214 -0.003599 0.076506 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007177 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007177 ( 0.000000 0.000000 0.000000 ) UB fit with 4274 obs out of 4776 (total:4777,skipped:1) (89.49%) unit cell: 8.3690(8) 8.3731(8) 8.3715(8) 90.025(8) 90.019(8) 89.995(8) V = 586.63(10) unit cell: 8.3712(2) 8.3712(2) 8.3712(2) 90.0 90.0 90.0 V = 586.63(3) No constraint UB - matrix: -0.025037 -0.079416 -0.015625 ( 0.000008 0.000008 0.000008 ) 0.072421 -0.029267 0.032886 ( 0.000009 0.000009 0.000009 ) -0.036213 -0.003599 0.076505 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007183 -0.000001 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.007176 0.000003 ( 0.000001 0.000001 0.000001 ) 0.000002 0.000003 0.007179 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.025037 -0.079416 -0.015625 ( 0.000008 0.000008 0.000008 ) 0.072421 -0.029267 0.032886 ( 0.000009 0.000009 0.000009 ) -0.036213 -0.003599 0.076505 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007177 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007177 ( 0.000000 0.000000 0.000000 ) UB fit with 4276 obs out of 4776 (total:4777,skipped:1) (89.53%) unit cell: 8.3690(8) 8.3729(8) 8.3716(8) 90.024(8) 90.019(8) 89.993(8) V = 586.62(10) unit cell: 8.3711(2) 8.3711(2) 8.3711(2) 90.0 90.0 90.0 V = 586.62(3) WD P/CAL INFO: D:\Data\xs1714a\xs1714a_cracker.par written Instrument model: dd: 52.80, x0: 1027.32, y0: 1024.79, beam: -0.02, o0: 0.03, t0: -0.16, k0: -0.13 Writing tabbin file: "D:\Data\xs1714a\xs1714a_peakhunt" PRO INFO: Start data reduction with options MEMORY INFO: Memory PF:186.0, Ph:371.0, V:447.0; MEMORY INFO: Process info - Handles: 516, Memory: PF:187.2,peak PF: 204.6, WS: 155.5, peak WS: 172.7 MEMORY INFO: RED G:3.0,H:24.9 (#1027),V:62.0 (#24) MEMORY INFO: Tracker: RED 62.4 (#5) MEMORY INFO: Image pool: RED 6.0/100.0 (#6, page size: 4096) DELETE INFO: Deleting rpi files... (D:\Data\xs1714a\tmp\xs1714a_proffitpea*.rpi) DELETE INFO: Deleting tab files... (D:\Data\xs1714a\tmp\xs1714a_proffitpea*.tabbin) DELETE INFO: Deleting rrpprof files... (D:\Data\xs1714a\tmp\xs1714a*.rrpprof) DELETE INFO: Deleting rrpprofinfo files... (D:\Data\xs1714a\tmp\xs1714a*.rrpprofinfo) DELETE INFO: Deleting dat files... (D:\Data\xs1714a\tmp\xs1714a*.dat) DELETE INFO: Deleting ppc2 files... (D:\Data\xs1714a\tmp\xs1714a*.ppc2) DELETE INFO: Deleting bbm files... (D:\Data\xs1714a\tmp\xs1714a*.bbm) DELETE INFO: Deleting pcorr files... (D:\Data\xs1714a\tmp\xs1714a*.pcorr) DELETE INFO: Deleting tab files... (D:\Data\xs1714a\tmp\xs1714a_proffitpea*.tab) DC HKLREDUCTIONLIST INFO: List cleared DC PROFFIT - Profile-fitting data reduction algorithm (39.29c (release 19-06-2017),compiled Jun 19 2017,17:34:21) DC PROFFIT - Started at Tue Mar 27 17:17:11 2018 Experiment file name: D:\Data\xs1714a\xs1714a Output file name: D:\Data\xs1714a\test Data reduction with user settings (from the wizard) UB - matrix: -0.025037 -0.079416 -0.015625 ( 0.000008 0.000008 0.000008 ) 0.072421 -0.029267 0.032886 ( 0.000009 0.000009 0.000009 ) -0.036213 -0.003599 0.076505 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007183 -0.000001 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.007176 0.000003 ( 0.000001 0.000001 0.000001 ) 0.000002 0.000003 0.007179 ( 0.000001 0.000001 0.000001 ) unit cell: 8.3690(8) 8.3729(8) 8.3716(8) 90.024(8) 90.019(8) 89.993(8) V = 586.62(10) unit cell: 8.3711(2) 8.3711(2) 8.3711(2) 90.0 90.0 90.0 V = 586.62(3) Lattice type F selected Background parameters (old style): 25 25 SHORT follow:0 DELETE INFO: Deleting dat file... (D:\Data\xs1714a\plots_red\test_bg.dat) DELETE INFO: Deleting dat file... (D:\Data\xs1714a\plots_red\test_ppcriterion1.dat) DELETE INFO: Deleting dat file... (D:\Data\xs1714a\plots_red\test_ppcriterion2.dat) DELETE INFO: Deleting dat file... (D:\Data\xs1714a\plots_red\test_predictaccuracyvsframe.dat) DELETE INFO: Deleting dat file... (D:\Data\xs1714a\plots_red\test_predictaccuracyvstheta.dat) DELETE INFO: Deleting dat file... (D:\Data\xs1714a\plots_red\test_profiles.dat) DELETE INFO: Deleting dat files... (D:\Data\xs1714a\plots_red\test_profilecorr*.dat) DELETE INFO: Deleting dat file... (D:\Data\xs1714a\plots_red\test_latticeperrun.dat) DELETE INFO: Deleting dat file... (D:\Data\xs1714a\plots_red\test_refinedsubmodels.dat) DELETE INFO: Deleting dat file... (D:\Data\xs1714a\plots_red\test_lattice.dat) DELETE INFO: Deleting ini file... (D:\Data\xs1714a\expinfo\test_coverage.ini) DELETE INFO: Deleting ini file... 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(D:\Data\xs1714a\plots_red\test_absscaleint.dat) DELETE INFO: Deleting dat file... (D:\Data\xs1714a\plots_red\test_absscaleintcorr.dat) DELETE INFO: Deleting dat file... (D:\Data\xs1714a\plots_red\test_absscaleres.dat) DELETE INFO: Deleting dat file... (D:\Data\xs1714a\plots_red\test_absscalerescorr.dat) DELETE INFO: Deleting dat file... (D:\Data\xs1714a\plots_red\test_bfactor.dat) DELETE INFO: Deleting dat file... (D:\Data\xs1714a\plots_red\test_afactor.dat) DELETE INFO: Deleting dat file... (D:\Data\xs1714a\plots_red\test_cover.dat) DELETE INFO: Deleting dat file... (D:\Data\xs1714a\plots_red\test_hklplot.dat) DELETE INFO: Deleting dat file... (D:\Data\xs1714a\plots_red\test_resolutionstats.dat) DELETE INFO: Deleting dat file... (D:\Data\xs1714a\plots_red\test_rint.dat) DELETE INFO: Deleting dat file... (D:\Data\xs1714a\plots_red\test_chi2bm.dat) DELETE INFO: Deleting dat file... (D:\Data\xs1714a\plots_red\test_chi2am.dat) DELETE INFO: Deleting dat file... (D:\Data\xs1714a\plots_red\test_stickabsorption.dat) DELETE INFO: Deleting dat file... (D:\Data\xs1714a\plots_red\test_incidence.dat) DELETE INFO: Deleting grl file... (D:\Data\xs1714a\test.grl) DELETE INFO: Deleting ins file... (D:\Data\xs1714a\test.ins) DELETE INFO: Deleting eqv file... (D:\Data\xs1714a\test.eqv) DELETE INFO: Deleting hkl file... (D:\Data\xs1714a\test.hkl) DELETE INFO: Deleting hklgral file... (D:\Data\xs1714a\test.hklgral) DELETE INFO: Deleting p4p file... (D:\Data\xs1714a\test.p4p) DELETE INFO: Deleting p4pgral file... (D:\Data\xs1714a\test.p4pgral) DELETE INFO: Deleting rint file... (D:\Data\xs1714a\test.rint) DELETE INFO: Deleting rint_redun file... (D:\Data\xs1714a\test.rint_redun) DELETE INFO: Deleting errmod file... (D:\Data\xs1714a\test.errmod) Per-frame model refinement: ON Instrument model dd at start: 52.80 mm Single frame average background scaling: OFF Dual wavelength al1-al2: ON 2-cycle 3D peak analysis: ON Background computed as FLOAT type: OFF Use 3D profile fitting: OFF 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 Overflow threshold: 230000 Overflow marker: -9999999 Use JETSHADOW for masking shadowed areas: OFF 0 Extinction conditions: PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2015) PROFFITPEAK - Started at Tue Mar 27 17:17:11 2018 Experiment file name: D:\Data\xs1714a\xs1714a Maximum reflection width (in deg): 2.00 I/sigma threshold: 7.00 UB - matrix: -0.025037 -0.079416 -0.015625 ( 0.000008 0.000008 0.000008 ) 0.072421 -0.029267 0.032886 ( 0.000009 0.000009 0.000009 ) -0.036213 -0.003599 0.076505 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007183 -0.000001 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.007176 0.000003 ( 0.000001 0.000001 0.000001 ) 0.000002 0.000003 0.007179 ( 0.000001 0.000001 0.000001 ) unit cell: 8.3690(8) 8.3729(8) 8.3716(8) 90.024(8) 90.019(8) 89.993(8) V = 586.62(10) unit cell: 8.3711(2) 8.3711(2) 8.3711(2) 90.0 90.0 90.0 V = 586.62(3) Lattice type F used *** 3D peak analysis started - run 1 *** Run 1 Omega scan: (-107.000 - 2.000,109 frames, 7.500 sec, 1.000 deg) at th=-30.951, ka=-77.000,ph=0.000 (rot geo dd=52.800) HKL list info: 739 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -77.13 ph= 0.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=85, end=109, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_85.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_85.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_85.rpb 7 of 427 peaks identified as outliers and rejected 420 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_1" 420 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_1.tabbin file 420 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.73- 1.33 | 42 | 0.988 ( 0.177) | 1.295 ( 0.683) | 1.595 ( 2.398) | 1.32- 1.09 | 42 | 1.074 ( 0.110) | 1.094 ( 0.139) | 1.164 ( 0.538) | 1.09- 0.96 | 42 | 1.061 ( 0.113) | 1.087 ( 0.139) | 1.072 ( 0.415) | 0.96- 0.85 | 42 | 1.074 ( 0.107) | 1.043 ( 0.126) | 1.163 ( 0.405) | 0.85- 0.81 | 42 | 1.112 ( 0.095) | 1.046 ( 0.131) | 1.351 ( 0.487) | 0.81- 0.75 | 42 | 1.097 ( 0.087) | 1.016 ( 0.129) | 1.307 ( 0.549) | 0.74- 0.71 | 42 | 1.104 ( 0.084) | 0.950 ( 0.108) | 1.390 ( 0.474) | 0.71- 0.67 | 42 | 1.088 ( 0.071) | 0.886 ( 0.059) | 1.443 ( 0.501) | 0.67- 0.64 | 42 | 1.074 ( 0.060) | 0.876 ( 0.074) | 1.399 ( 0.536) | 0.64- 0.60 | 42 | 1.035 ( 0.082) | 0.835 ( 0.044) | 1.355 ( 0.583) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.73- 0.60 | 420 | 1.071 ( 0.109) | 1.013 ( 0.272) | 1.324 ( 0.907) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_1" UB fit with 420 obs out of 420 (total:420,skipped:0) (100.00%) UB - matrix: -0.024706 -0.079514 -0.015418 ( 0.000014 0.000011 0.000013 ) 0.072536 -0.029061 0.033012 ( 0.000014 0.000012 0.000014 ) -0.036090 -0.003411 0.076502 ( 0.000016 0.000013 0.000016 ) M - matrix: 0.007174 -0.000020 0.000014 ( 0.000002 0.000002 0.000002 ) -0.000020 0.007179 0.000006 ( 0.000002 0.000002 0.000002 ) 0.000014 0.000006 0.007180 ( 0.000002 0.000002 0.000003 ) unit cell: 8.3741(14) 8.3716(12) 8.3708(15) 90.045(13) 90.116(14) 89.837(12) V = 586.83(17) OTKP changes: 420 1 1 1 OTKP changes: 420 1 1 1 OTKP changes: 420 1 1 1 No constraint UB - matrix: -0.024679 -0.079557 -0.015505 ( 0.000013 0.000011 0.000013 ) 0.072584 -0.028881 0.033061 ( 0.000012 0.000010 0.000012 ) -0.036227 -0.003536 0.076621 ( 0.000014 0.000012 0.000014 ) M - matrix: 0.007190 -0.000005 0.000007 ( 0.000002 0.000001 0.000002 ) -0.000005 0.007176 0.000008 ( 0.000001 0.000002 0.000001 ) 0.000007 0.000008 0.007204 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.024679 -0.079557 -0.015505 ( 0.000013 0.000011 0.000013 ) 0.072584 -0.028881 0.033061 ( 0.000012 0.000010 0.000012 ) -0.036227 -0.003536 0.076621 ( 0.000014 0.000012 0.000014 ) M - matrix: 0.007181 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007181 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007181 ( 0.000000 0.000000 0.000001 ) UB fit with 420 obs out of 420 (total:420,skipped:0) (100.00%) unit cell: 8.3651(12) 8.3732(11) 8.3567(14) 90.062(12) 90.052(12) 89.962(11) V = 585.32(15) unit cell: 8.3650(4) 8.3650(4) 8.3650(4) 90.0 90.0 90.0 V = 585.32(5) *** 3D peak analysis started - run 1 (2nd cycle) *** Run 1 Omega scan: (-107.000 - 2.000,109 frames, 7.500 sec, 1.000 deg) at th=-30.951, ka=-77.000,ph=0.000 (rot geo dd=52.800) HKL list info: 738 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.024679 -0.079557 -0.015505 ( 0.000013 0.000011 0.000013 ) 0.072584 -0.028881 0.033061 ( 0.000012 0.000010 0.000012 ) -0.036227 -0.003536 0.076621 ( 0.000014 0.000012 0.000014 ) M - matrix: 0.007190 -0.000005 0.000007 ( 0.000002 0.000001 0.000002 ) -0.000005 0.007176 0.000008 ( 0.000001 0.000002 0.000001 ) 0.000007 0.000008 0.007204 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.024679 -0.079557 -0.015505 ( 0.000013 0.000011 0.000013 ) 0.072584 -0.028881 0.033061 ( 0.000012 0.000010 0.000012 ) -0.036227 -0.003536 0.076621 ( 0.000014 0.000012 0.000014 ) M - matrix: 0.007181 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007181 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007181 ( 0.000000 0.000000 0.000001 ) UB fit with 420 obs out of 420 (total:420,skipped:0) (100.00%) unit cell: 8.3651(12) 8.3732(11) 8.3567(14) 90.062(12) 90.052(12) 89.962(11) V = 585.32(15) unit cell: 8.3650(4) 8.3650(4) 8.3650(4) 90.0 90.0 90.0 V = 585.32(5) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 420 obs out of 420 (total:420,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -77.13 ph= 0.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=85, end=109, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_85.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_85.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_85.rpb 7 of 433 peaks identified as outliers and rejected 426 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_1" 426 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_1.tabbin file 426 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.76- 1.32 | 43 | 0.986 ( 0.170) | 1.293 ( 0.679) | 1.567 ( 2.328) | 1.32- 1.12 | 43 | 1.063 ( 0.110) | 1.086 ( 0.134) | 1.194 ( 0.496) | 1.12- 0.96 | 43 | 1.058 ( 0.112) | 1.078 ( 0.138) | 1.129 ( 0.471) | 0.96- 0.85 | 43 | 1.072 ( 0.109) | 1.063 ( 0.147) | 1.097 ( 0.386) | 0.85- 0.81 | 43 | 1.106 ( 0.097) | 1.040 ( 0.132) | 1.334 ( 0.469) | 0.81- 0.75 | 43 | 1.099 ( 0.090) | 1.006 ( 0.129) | 1.313 ( 0.519) | 0.75- 0.71 | 43 | 1.101 ( 0.081) | 0.965 ( 0.115) | 1.365 ( 0.455) | 0.71- 0.67 | 43 | 1.088 ( 0.072) | 0.893 ( 0.073) | 1.444 ( 0.472) | 0.67- 0.64 | 43 | 1.070 ( 0.062) | 0.868 ( 0.064) | 1.416 ( 0.553) | 0.64- 0.60 | 39 | 1.030 ( 0.077) | 0.835 ( 0.046) | 1.267 ( 0.542) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.76- 0.60 | 426 | 1.067 ( 0.108) | 1.014 ( 0.273) | 1.313 ( 0.883) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 2 *** Run 2 Omega scan: (-103.000 - -4.000,99 frames, 7.500 sec, 1.000 deg) at th=-30.951, ka=-50.000,ph=99.000 (rot geo dd=52.800) HKL list info: 675 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -50.13 ph= 99.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=75, end=99, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_75.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_75.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_75.rpb 4 of 397 peaks identified as outliers and rejected 393 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_2" 393 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_2.tabbin file 393 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_2.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.71- 1.33 | 39 | 0.984 ( 0.128) | 1.243 ( 0.617) | 1.366 ( 1.493) | 1.33- 1.11 | 39 | 1.023 ( 0.084) | 1.098 ( 0.115) | 1.061 ( 0.441) | 1.09- 0.97 | 39 | 1.031 ( 0.086) | 1.168 ( 0.407) | 1.013 ( 0.367) | 0.97- 0.88 | 39 | 1.004 ( 0.094) | 1.054 ( 0.139) | 1.132 ( 0.456) | 0.88- 0.82 | 39 | 1.012 ( 0.085) | 1.053 ( 0.152) | 1.062 ( 0.319) | 0.82- 0.75 | 39 | 0.987 ( 0.078) | 1.030 ( 0.136) | 1.111 ( 0.346) | 0.75- 0.71 | 39 | 0.990 ( 0.056) | 1.022 ( 0.167) | 1.084 ( 0.413) | 0.71- 0.68 | 39 | 0.963 ( 0.045) | 0.903 ( 0.072) | 1.124 ( 0.447) | 0.68- 0.64 | 39 | 0.946 ( 0.036) | 0.879 ( 0.078) | 1.161 ( 0.485) | 0.64- 0.60 | 42 | 0.913 ( 0.034) | 0.857 ( 0.059) | 1.315 ( 0.473) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.71- 0.60 | 393 | 0.985 ( 0.085) | 1.029 ( 0.283) | 1.144 ( 0.626) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_2" UB fit with 392 obs out of 393 (total:393,skipped:0) (99.75%) UB - matrix: -0.024969 -0.079585 -0.015594 ( 0.000013 0.000015 0.000010 ) 0.072374 -0.029185 0.032904 ( 0.000017 0.000019 0.000014 ) -0.036375 -0.003751 0.076387 ( 0.000013 0.000014 0.000010 ) M - matrix: 0.007185 0.000011 -0.000008 ( 0.000003 0.000002 0.000002 ) 0.000011 0.007200 -0.000006 ( 0.000002 0.000003 0.000002 ) -0.000008 -0.000006 0.007161 ( 0.000002 0.000002 0.000002 ) unit cell: 8.3682(15) 8.3594(15) 8.3820(12) 89.954(13) 89.938(13) 90.090(15) V = 586.34(17) OTKP changes: 393 1 1 1 OTKP changes: 393 1 1 1 OTKP changes: 393 1 1 1 No constraint UB - matrix: -0.024873 -0.079584 -0.015610 ( 0.000013 0.000014 0.000010 ) 0.072526 -0.029209 0.032861 ( 0.000017 0.000019 0.000013 ) -0.036265 -0.003715 0.076589 ( 0.000010 0.000012 0.000008 ) M - matrix: 0.007194 -0.000004 -0.000006 ( 0.000003 0.000002 0.000001 ) -0.000004 0.007201 -0.000002 ( 0.000002 0.000003 0.000001 ) -0.000006 -0.000002 0.007189 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.024873 -0.079584 -0.015610 ( 0.000013 0.000014 0.000010 ) 0.072526 -0.029209 0.032861 ( 0.000017 0.000019 0.000013 ) -0.036265 -0.003715 0.076589 ( 0.000010 0.000012 0.000008 ) M - matrix: 0.007188 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007188 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007188 ( 0.000000 0.000000 0.000001 ) UB fit with 393 obs out of 393 (total:393,skipped:0) (100.00%) unit cell: 8.3628(15) 8.3588(14) 8.3654(10) 89.983(12) 89.952(12) 89.967(14) V = 584.77(16) unit cell: 8.3623(4) 8.3623(4) 8.3623(4) 90.0 90.0 90.0 V = 584.77(4) *** 3D peak analysis started - run 2 (2nd cycle) *** Run 2 Omega scan: (-103.000 - -4.000,99 frames, 7.500 sec, 1.000 deg) at th=-30.951, ka=-50.000,ph=99.000 (rot geo dd=52.800) HKL list info: 672 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.024873 -0.079584 -0.015610 ( 0.000013 0.000014 0.000010 ) 0.072526 -0.029209 0.032861 ( 0.000017 0.000019 0.000013 ) -0.036265 -0.003715 0.076589 ( 0.000010 0.000012 0.000008 ) M - matrix: 0.007194 -0.000004 -0.000006 ( 0.000003 0.000002 0.000001 ) -0.000004 0.007201 -0.000002 ( 0.000002 0.000003 0.000001 ) -0.000006 -0.000002 0.007189 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.024873 -0.079584 -0.015610 ( 0.000013 0.000014 0.000010 ) 0.072526 -0.029209 0.032861 ( 0.000017 0.000019 0.000013 ) -0.036265 -0.003715 0.076589 ( 0.000010 0.000012 0.000008 ) M - matrix: 0.007188 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007188 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007188 ( 0.000000 0.000000 0.000001 ) UB fit with 393 obs out of 393 (total:393,skipped:0) (100.00%) unit cell: 8.3628(15) 8.3588(14) 8.3654(10) 89.983(12) 89.952(12) 89.967(14) V = 584.77(16) unit cell: 8.3623(4) 8.3623(4) 8.3623(4) 90.0 90.0 90.0 V = 584.77(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 393 obs out of 393 (total:393,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -50.13 ph= 99.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=75, end=99, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_75.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_75.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_75.rpb 3 of 392 peaks identified as outliers and rejected 389 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_2" 389 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_2.tabbin file 389 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_2.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.75- 1.32 | 39 | 0.991 ( 0.140) | 1.271 ( 0.691) | 1.217 ( 0.984) | 1.32- 1.09 | 39 | 1.038 ( 0.075) | 1.112 ( 0.092) | 1.080 ( 0.423) | 1.09- 0.96 | 39 | 1.020 ( 0.090) | 1.117 ( 0.194) | 1.044 ( 0.432) | 0.96- 0.87 | 39 | 1.007 ( 0.091) | 1.053 ( 0.147) | 1.068 ( 0.402) | 0.87- 0.81 | 39 | 1.008 ( 0.088) | 1.043 ( 0.150) | 1.082 ( 0.289) | 0.81- 0.75 | 39 | 0.993 ( 0.070) | 1.048 ( 0.136) | 1.108 ( 0.386) | 0.75- 0.71 | 39 | 0.985 ( 0.056) | 1.006 ( 0.165) | 1.141 ( 0.540) | 0.71- 0.67 | 39 | 0.967 ( 0.046) | 0.900 ( 0.076) | 1.203 ( 0.482) | 0.67- 0.64 | 39 | 0.937 ( 0.034) | 0.871 ( 0.073) | 1.154 ( 0.460) | 0.64- 0.60 | 38 | 0.913 ( 0.036) | 0.856 ( 0.060) | 1.333 ( 0.473) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.75- 0.60 | 389 | 0.986 ( 0.087) | 1.028 ( 0.278) | 1.143 ( 0.525) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 3 *** Run 3 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=150.000 (rot geo dd=52.800) HKL list info: 734 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 150.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_84.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_84.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_84.rpb 7 of 461 peaks identified as outliers and rejected 454 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_3" 454 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_3.tabbin file 454 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_3.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.77- 1.47 | 45 | 1.018 ( 0.162) | 1.198 ( 0.632) | 1.189 ( 0.728) | 1.41- 1.17 | 45 | 1.038 ( 0.136) | 1.169 ( 0.496) | 0.969 ( 0.420) | 1.17- 1.02 | 45 | 1.015 ( 0.086) | 1.043 ( 0.136) | 0.966 ( 0.404) | 1.02- 0.92 | 45 | 0.999 ( 0.082) | 1.002 ( 0.113) | 1.032 ( 0.416) | 0.92- 0.84 | 45 | 1.011 ( 0.080) | 0.982 ( 0.119) | 1.132 ( 0.420) | 0.84- 0.78 | 45 | 0.999 ( 0.074) | 0.966 ( 0.116) | 1.074 ( 0.413) | 0.78- 0.73 | 45 | 0.991 ( 0.066) | 0.952 ( 0.097) | 1.164 ( 0.465) | 0.73- 0.68 | 45 | 0.970 ( 0.048) | 0.882 ( 0.063) | 1.306 ( 0.503) | 0.68- 0.64 | 45 | 0.941 ( 0.042) | 0.842 ( 0.035) | 1.233 ( 0.476) | 0.64- 0.60 | 49 | 0.916 ( 0.041) | 0.834 ( 0.036) | 1.292 ( 0.574) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.77- 0.60 | 454 | 0.989 ( 0.097) | 0.986 ( 0.292) | 1.137 ( 0.506) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_3" UB fit with 452 obs out of 454 (total:454,skipped:0) (99.56%) UB - matrix: -0.024993 -0.079682 -0.015487 ( 0.000018 0.000016 0.000013 ) 0.072576 -0.029190 0.033144 ( 0.000014 0.000012 0.000010 ) -0.036251 -0.003663 0.076579 ( 0.000014 0.000013 0.000011 ) M - matrix: 0.007206 0.000006 0.000016 ( 0.000002 0.000002 0.000002 ) 0.000006 0.007215 -0.000014 ( 0.000002 0.000003 0.000002 ) 0.000016 -0.000014 0.007203 ( 0.000002 0.000002 0.000002 ) unit cell: 8.3557(13) 8.3507(15) 8.3576(12) 89.890(13) 90.131(12) 90.046(14) V = 583.15(16) OTKP changes: 452 1 1 1 OTKP changes: 452 1 1 1 OTKP changes: 452 1 1 1 No constraint UB - matrix: -0.025038 -0.079521 -0.015498 ( 0.000016 0.000014 0.000012 ) 0.072491 -0.029302 0.032964 ( 0.000012 0.000011 0.000009 ) -0.036309 -0.003586 0.076560 ( 0.000014 0.000012 0.000010 ) M - matrix: 0.007200 -0.000003 -0.000002 ( 0.000002 0.000002 0.000001 ) -0.000003 0.007195 -0.000008 ( 0.000002 0.000002 0.000001 ) -0.000002 -0.000008 0.007188 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025038 -0.079521 -0.015498 ( 0.000016 0.000014 0.000012 ) 0.072491 -0.029302 0.032964 ( 0.000012 0.000011 0.000009 ) -0.036309 -0.003586 0.076560 ( 0.000014 0.000012 0.000010 ) M - matrix: 0.007188 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007188 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007188 ( 0.000000 0.000000 0.000001 ) UB fit with 454 obs out of 454 (total:454,skipped:0) (100.00%) unit cell: 8.3591(12) 8.3621(14) 8.3660(11) 89.936(12) 89.983(11) 89.977(13) V = 584.77(15) unit cell: 8.3624(3) 8.3624(3) 8.3624(3) 90.0 90.0 90.0 V = 584.77(4) *** 3D peak analysis started - run 3 (2nd cycle) *** Run 3 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=150.000 (rot geo dd=52.800) HKL list info: 734 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025038 -0.079521 -0.015498 ( 0.000016 0.000014 0.000012 ) 0.072491 -0.029302 0.032964 ( 0.000012 0.000011 0.000009 ) -0.036309 -0.003586 0.076560 ( 0.000014 0.000012 0.000010 ) M - matrix: 0.007200 -0.000003 -0.000002 ( 0.000002 0.000002 0.000001 ) -0.000003 0.007195 -0.000008 ( 0.000002 0.000002 0.000001 ) -0.000002 -0.000008 0.007188 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025038 -0.079521 -0.015498 ( 0.000016 0.000014 0.000012 ) 0.072491 -0.029302 0.032964 ( 0.000012 0.000011 0.000009 ) -0.036309 -0.003586 0.076560 ( 0.000014 0.000012 0.000010 ) M - matrix: 0.007188 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007188 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007188 ( 0.000000 0.000000 0.000001 ) UB fit with 454 obs out of 454 (total:454,skipped:0) (100.00%) unit cell: 8.3591(12) 8.3621(14) 8.3660(11) 89.936(12) 89.983(11) 89.977(13) V = 584.77(15) unit cell: 8.3624(3) 8.3624(3) 8.3624(3) 90.0 90.0 90.0 V = 584.77(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 454 obs out of 454 (total:454,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 150.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_84.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_84.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_84.rpb 7 of 466 peaks identified as outliers and rejected 459 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_3" 459 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_3.tabbin file 459 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_3.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.83- 1.60 | 46 | 1.015 ( 0.243) | 1.202 ( 0.664) | 1.115 ( 0.636) | 1.48- 1.17 | 46 | 1.022 ( 0.090) | 1.084 ( 0.182) | 0.926 ( 0.377) | 1.17- 1.02 | 46 | 1.011 ( 0.085) | 1.107 ( 0.365) | 0.969 ( 0.416) | 1.02- 0.92 | 46 | 1.004 ( 0.081) | 1.009 ( 0.110) | 1.050 ( 0.438) | 0.92- 0.84 | 46 | 1.014 ( 0.082) | 0.997 ( 0.103) | 1.120 ( 0.406) | 0.84- 0.78 | 46 | 0.997 ( 0.078) | 0.951 ( 0.112) | 1.078 ( 0.389) | 0.78- 0.73 | 46 | 0.991 ( 0.061) | 0.951 ( 0.089) | 1.157 ( 0.460) | 0.72- 0.68 | 46 | 0.968 ( 0.046) | 0.882 ( 0.060) | 1.275 ( 0.506) | 0.68- 0.64 | 46 | 0.937 ( 0.044) | 0.843 ( 0.041) | 1.214 ( 0.451) | 0.64- 0.60 | 45 | 0.916 ( 0.042) | 0.833 ( 0.034) | 1.300 ( 0.588) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.83- 0.60 | 459 | 0.988 ( 0.107) | 0.986 ( 0.281) | 1.120 ( 0.487) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 4 *** Run 4 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=-90.000 (rot geo dd=52.800) HKL list info: 730 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= -90.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_84.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_84.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_84.rpb 8 of 460 peaks identified as outliers and rejected 452 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_4" 452 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_4.tabbin file 452 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_4.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.80- 1.40 | 45 | 1.036 ( 0.159) | 1.136 ( 0.469) | 1.133 ( 0.818) | 1.40- 1.14 | 45 | 1.058 ( 0.110) | 1.304 ( 0.589) | 1.135 ( 0.760) | 1.12- 0.98 | 45 | 1.018 ( 0.104) | 1.048 ( 0.157) | 0.974 ( 0.363) | 0.98- 0.91 | 45 | 1.042 ( 0.080) | 1.047 ( 0.118) | 1.097 ( 0.426) | 0.91- 0.82 | 45 | 1.029 ( 0.095) | 0.993 ( 0.120) | 1.164 ( 0.477) | 0.82- 0.76 | 45 | 1.046 ( 0.079) | 0.995 ( 0.127) | 1.122 ( 0.458) | 0.76- 0.72 | 45 | 1.028 ( 0.057) | 0.947 ( 0.120) | 1.326 ( 0.526) | 0.72- 0.67 | 45 | 1.013 ( 0.041) | 0.905 ( 0.083) | 1.285 ( 0.509) | 0.67- 0.64 | 45 | 0.983 ( 0.040) | 0.855 ( 0.059) | 1.270 ( 0.520) | 0.64- 0.60 | 47 | 0.960 ( 0.047) | 0.829 ( 0.041) | 1.348 ( 0.524) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.80- 0.60 | 452 | 1.021 ( 0.093) | 1.005 ( 0.290) | 1.186 ( 0.566) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_4" UB fit with 450 obs out of 452 (total:452,skipped:0) (99.56%) UB - matrix: -0.024942 -0.079623 -0.015777 ( 0.000009 0.000014 0.000014 ) 0.072590 -0.029325 0.032970 ( 0.000011 0.000018 0.000018 ) -0.036205 -0.003628 0.076592 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007202 -0.000011 0.000014 ( 0.000002 0.000002 0.000002 ) -0.000011 0.007213 0.000012 ( 0.000002 0.000003 0.000002 ) 0.000014 0.000012 0.007202 ( 0.000002 0.000002 0.000002 ) unit cell: 8.3580(13) 8.3517(14) 8.3579(13) 90.092(13) 90.110(13) 89.909(13) V = 583.41(16) OTKP changes: 451 1 1 1 OTKP changes: 451 1 1 1 OTKP changes: 451 1 1 1 No constraint UB - matrix: -0.025098 -0.079488 -0.015711 ( 0.000008 0.000014 0.000014 ) 0.072364 -0.029402 0.032941 ( 0.000009 0.000014 0.000014 ) -0.036249 -0.003722 0.076571 ( 0.000008 0.000012 0.000012 ) M - matrix: 0.007180 0.000002 0.000002 ( 0.000001 0.000001 0.000001 ) 0.000002 0.007197 -0.000005 ( 0.000001 0.000002 0.000002 ) 0.000002 -0.000005 0.007195 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.025098 -0.079488 -0.015711 ( 0.000008 0.000014 0.000014 ) 0.072364 -0.029402 0.032941 ( 0.000009 0.000014 0.000014 ) -0.036249 -0.003722 0.076571 ( 0.000008 0.000012 0.000012 ) M - matrix: 0.007184 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007184 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007184 ( 0.000000 0.000000 0.000001 ) UB fit with 451 obs out of 452 (total:452,skipped:0) (99.78%) unit cell: 8.3706(11) 8.3611(13) 8.3620(11) 89.963(12) 90.020(11) 90.019(12) V = 585.23(14) unit cell: 8.3646(4) 8.3646(4) 8.3646(4) 90.0 90.0 90.0 V = 585.23(5) *** 3D peak analysis started - run 4 (2nd cycle) *** Run 4 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=-90.000 (rot geo dd=52.800) HKL list info: 729 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025098 -0.079488 -0.015711 ( 0.000008 0.000014 0.000014 ) 0.072364 -0.029402 0.032941 ( 0.000009 0.000014 0.000014 ) -0.036249 -0.003722 0.076571 ( 0.000008 0.000012 0.000012 ) M - matrix: 0.007180 0.000002 0.000002 ( 0.000001 0.000001 0.000001 ) 0.000002 0.007197 -0.000005 ( 0.000001 0.000002 0.000002 ) 0.000002 -0.000005 0.007195 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.025098 -0.079488 -0.015711 ( 0.000008 0.000014 0.000014 ) 0.072364 -0.029402 0.032941 ( 0.000009 0.000014 0.000014 ) -0.036249 -0.003722 0.076571 ( 0.000008 0.000012 0.000012 ) M - matrix: 0.007184 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007184 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007184 ( 0.000000 0.000000 0.000001 ) UB fit with 451 obs out of 452 (total:452,skipped:0) (99.78%) unit cell: 8.3706(11) 8.3611(13) 8.3620(11) 89.963(12) 90.020(11) 90.019(12) V = 585.23(14) unit cell: 8.3646(4) 8.3646(4) 8.3646(4) 90.0 90.0 90.0 V = 585.23(5) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 452 obs out of 452 (total:452,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= -90.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_84.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_84.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_84.rpb 8 of 458 peaks identified as outliers and rejected 450 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_4" 450 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_4.tabbin file 450 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_4.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.84- 1.41 | 45 | 1.030 ( 0.151) | 1.121 ( 0.433) | 1.082 ( 0.763) | 1.41- 1.14 | 45 | 1.055 ( 0.100) | 1.235 ( 0.573) | 1.124 ( 0.654) | 1.12- 0.98 | 45 | 1.023 ( 0.108) | 1.044 ( 0.133) | 0.953 ( 0.317) | 0.98- 0.92 | 45 | 1.035 ( 0.085) | 1.041 ( 0.124) | 1.081 ( 0.411) | 0.92- 0.82 | 45 | 1.038 ( 0.093) | 1.017 ( 0.132) | 1.155 ( 0.474) | 0.82- 0.76 | 45 | 1.042 ( 0.078) | 0.985 ( 0.119) | 1.151 ( 0.489) | 0.76- 0.72 | 45 | 1.029 ( 0.057) | 0.952 ( 0.125) | 1.275 ( 0.494) | 0.72- 0.67 | 45 | 1.013 ( 0.040) | 0.908 ( 0.085) | 1.255 ( 0.501) | 0.67- 0.64 | 45 | 0.981 ( 0.040) | 0.851 ( 0.044) | 1.248 ( 0.506) | 0.64- 0.60 | 45 | 0.962 ( 0.047) | 0.830 ( 0.041) | 1.353 ( 0.532) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.84- 0.60 | 450 | 1.021 ( 0.091) | 0.998 ( 0.273) | 1.168 ( 0.539) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 5 *** Run 5 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=-120.000 (rot geo dd=52.800) HKL list info: 697 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= -120.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_76.rpb 3 of 435 peaks identified as outliers and rejected 432 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_5" 432 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_5.tabbin file 432 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_5.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.76- 1.60 | 43 | 0.991 ( 0.226) | 1.152 ( 0.588) | 1.092 ( 0.680) | 1.60- 1.17 | 43 | 1.013 ( 0.081) | 1.137 ( 0.432) | 0.975 ( 0.369) | 1.17- 1.02 | 43 | 1.014 ( 0.086) | 1.046 ( 0.171) | 1.004 ( 0.448) | 1.02- 0.92 | 43 | 0.992 ( 0.084) | 1.003 ( 0.124) | 0.966 ( 0.341) | 0.92- 0.84 | 43 | 1.021 ( 0.063) | 0.991 ( 0.093) | 1.219 ( 0.473) | 0.84- 0.78 | 43 | 1.003 ( 0.083) | 0.969 ( 0.127) | 1.139 ( 0.512) | 0.78- 0.73 | 43 | 0.978 ( 0.051) | 0.941 ( 0.081) | 1.257 ( 0.447) | 0.73- 0.68 | 43 | 0.961 ( 0.048) | 0.886 ( 0.073) | 1.291 ( 0.476) | 0.68- 0.64 | 43 | 0.937 ( 0.034) | 0.867 ( 0.054) | 1.360 ( 0.592) | 0.64- 0.61 | 45 | 0.894 ( 0.032) | 0.825 ( 0.033) | 1.341 ( 0.511) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.76- 0.61 | 432 | 0.980 ( 0.102) | 0.981 ( 0.269) | 1.165 ( 0.514) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_5" UB fit with 431 obs out of 432 (total:432,skipped:0) (99.77%) UB - matrix: -0.025186 -0.079599 -0.015797 ( 0.000012 0.000017 0.000018 ) 0.072422 -0.029419 0.032803 ( 0.000008 0.000012 0.000013 ) -0.036422 -0.003650 0.076647 ( 0.000010 0.000015 0.000016 ) M - matrix: 0.007206 0.000007 -0.000018 ( 0.000002 0.000001 0.000001 ) 0.000007 0.007215 0.000013 ( 0.000001 0.000003 0.000002 ) -0.000018 0.000013 0.007200 ( 0.000001 0.000002 0.000003 ) unit cell: 8.3558(11) 8.3507(16) 8.3591(14) 90.101(14) 89.856(12) 90.057(13) V = 583.26(17) OTKP changes: 431 1 1 1 OTKP changes: 431 1 1 1 OTKP changes: 431 1 1 1 No constraint UB - matrix: -0.025259 -0.079438 -0.015708 ( 0.000011 0.000016 0.000017 ) 0.072414 -0.029429 0.032810 ( 0.000008 0.000012 0.000012 ) -0.036188 -0.003629 0.076664 ( 0.000007 0.000011 0.000012 ) M - matrix: 0.007191 0.000007 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000007 0.007190 0.000004 ( 0.000001 0.000003 0.000002 ) -0.000002 0.000004 0.007201 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.025259 -0.079438 -0.015708 ( 0.000011 0.000016 0.000017 ) 0.072414 -0.029429 0.032810 ( 0.000008 0.000012 0.000012 ) -0.036188 -0.003629 0.076664 ( 0.000007 0.000011 0.000012 ) M - matrix: 0.007190 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007190 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007190 ( 0.000000 0.000000 0.000001 ) UB fit with 431 obs out of 432 (total:432,skipped:0) (99.77%) unit cell: 8.3642(10) 8.3652(15) 8.3589(11) 90.032(13) 89.987(10) 90.054(12) V = 584.85(15) unit cell: 8.3628(3) 8.3628(3) 8.3628(3) 90.0 90.0 90.0 V = 584.85(4) *** 3D peak analysis started - run 5 (2nd cycle) *** Run 5 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=-120.000 (rot geo dd=52.800) HKL list info: 696 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025259 -0.079438 -0.015708 ( 0.000011 0.000016 0.000017 ) 0.072414 -0.029429 0.032810 ( 0.000008 0.000012 0.000012 ) -0.036188 -0.003629 0.076664 ( 0.000007 0.000011 0.000012 ) M - matrix: 0.007191 0.000007 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000007 0.007190 0.000004 ( 0.000001 0.000003 0.000002 ) -0.000002 0.000004 0.007201 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.025259 -0.079438 -0.015708 ( 0.000011 0.000016 0.000017 ) 0.072414 -0.029429 0.032810 ( 0.000008 0.000012 0.000012 ) -0.036188 -0.003629 0.076664 ( 0.000007 0.000011 0.000012 ) M - matrix: 0.007190 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007190 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007190 ( 0.000000 0.000000 0.000001 ) UB fit with 431 obs out of 432 (total:432,skipped:0) (99.77%) unit cell: 8.3642(10) 8.3652(15) 8.3589(11) 90.032(13) 89.987(10) 90.054(12) V = 584.85(15) unit cell: 8.3628(3) 8.3628(3) 8.3628(3) 90.0 90.0 90.0 V = 584.85(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 431 obs out of 432 (total:432,skipped:0) (99.77%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= -120.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_76.rpb 3 of 433 peaks identified as outliers and rejected 430 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_5" 430 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_5.tabbin file 430 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_5.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.83- 1.60 | 43 | 1.000 ( 0.218) | 1.270 ( 0.739) | 1.188 ( 0.853) | 1.60- 1.17 | 43 | 1.021 ( 0.090) | 1.054 ( 0.124) | 1.025 ( 0.422) | 1.17- 1.02 | 43 | 1.007 ( 0.083) | 1.038 ( 0.109) | 0.956 ( 0.398) | 1.02- 0.92 | 43 | 0.998 ( 0.083) | 1.009 ( 0.121) | 0.996 ( 0.382) | 0.92- 0.84 | 43 | 1.015 ( 0.064) | 0.981 ( 0.097) | 1.237 ( 0.472) | 0.84- 0.78 | 43 | 1.004 ( 0.086) | 0.976 ( 0.128) | 1.134 ( 0.503) | 0.78- 0.72 | 43 | 0.973 ( 0.052) | 0.938 ( 0.084) | 1.235 ( 0.453) | 0.72- 0.68 | 43 | 0.967 ( 0.047) | 0.894 ( 0.074) | 1.284 ( 0.474) | 0.68- 0.64 | 43 | 0.930 ( 0.034) | 0.859 ( 0.055) | 1.364 ( 0.597) | 0.64- 0.61 | 43 | 0.895 ( 0.032) | 0.831 ( 0.030) | 1.344 ( 0.499) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.83- 0.61 | 430 | 0.981 ( 0.101) | 0.985 ( 0.278) | 1.176 ( 0.539) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 6 *** Run 6 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=30.000 (rot geo dd=52.800) HKL list info: 740 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 30.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_84.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_84.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_84.rpb 5 of 468 peaks identified as outliers and rejected 463 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_6" 463 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_6.tabbin file 463 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_6.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.82- 1.41 | 46 | 1.029 ( 0.144) | 1.251 ( 0.620) | 1.256 ( 0.910) | 1.41- 1.17 | 46 | 1.002 ( 0.107) | 1.134 ( 0.404) | 1.047 ( 0.554) | 1.17- 1.02 | 46 | 1.018 ( 0.086) | 1.114 ( 0.207) | 0.956 ( 0.402) | 1.02- 0.92 | 46 | 0.993 ( 0.088) | 1.039 ( 0.122) | 1.000 ( 0.468) | 0.92- 0.84 | 46 | 1.008 ( 0.075) | 1.021 ( 0.111) | 1.103 ( 0.414) | 0.84- 0.78 | 46 | 0.988 ( 0.078) | 0.984 ( 0.115) | 1.065 ( 0.403) | 0.76- 0.72 | 46 | 0.973 ( 0.067) | 0.918 ( 0.094) | 1.219 ( 0.470) | 0.72- 0.68 | 46 | 0.963 ( 0.043) | 0.905 ( 0.068) | 1.267 ( 0.463) | 0.68- 0.64 | 46 | 0.940 ( 0.037) | 0.850 ( 0.042) | 1.236 ( 0.422) | 0.64- 0.60 | 49 | 0.907 ( 0.041) | 0.839 ( 0.075) | 1.322 ( 0.535) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.82- 0.60 | 463 | 0.982 ( 0.090) | 1.004 ( 0.284) | 1.148 ( 0.538) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_6" UB fit with 460 obs out of 463 (total:463,skipped:0) (99.35%) UB - matrix: -0.025284 -0.079618 -0.015558 ( 0.000015 0.000011 0.000014 ) 0.072579 -0.029426 0.032781 ( 0.000015 0.000011 0.000014 ) -0.036187 -0.003539 0.076612 ( 0.000013 0.000010 0.000013 ) M - matrix: 0.007216 0.000005 0.000000 ( 0.000002 0.000002 0.000002 ) 0.000005 0.007217 0.000003 ( 0.000002 0.000002 0.000001 ) 0.000000 0.000003 0.007186 ( 0.000002 0.000001 0.000002 ) unit cell: 8.3496(14) 8.3491(12) 8.3673(13) 90.024(12) 90.002(13) 90.043(13) V = 583.30(15) OTKP changes: 461 1 1 1 OTKP changes: 461 1 1 1 OTKP changes: 461 1 1 1 No constraint UB - matrix: -0.025325 -0.079405 -0.015715 ( 0.000011 0.000008 0.000010 ) 0.072422 -0.029504 0.032773 ( 0.000015 0.000011 0.000014 ) -0.036088 -0.003535 0.076660 ( 0.000012 0.000009 0.000011 ) M - matrix: 0.007189 0.000002 0.000005 ( 0.000002 0.000001 0.000002 ) 0.000002 0.007188 0.000010 ( 0.000001 0.000001 0.000001 ) 0.000005 0.000010 0.007198 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.025325 -0.079405 -0.015715 ( 0.000011 0.000008 0.000010 ) 0.072422 -0.029504 0.032773 ( 0.000015 0.000011 0.000014 ) -0.036088 -0.003535 0.076660 ( 0.000012 0.000009 0.000011 ) M - matrix: 0.007186 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007186 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007186 ( 0.000000 0.000000 0.000001 ) UB fit with 462 obs out of 463 (total:463,skipped:0) (99.78%) unit cell: 8.3658(13) 8.3661(9) 8.3605(12) 90.079(10) 90.039(12) 90.014(11) V = 585.14(14) unit cell: 8.3641(3) 8.3641(3) 8.3641(3) 90.0 90.0 90.0 V = 585.14(4) *** 3D peak analysis started - run 6 (2nd cycle) *** Run 6 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=30.000 (rot geo dd=52.800) HKL list info: 738 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025325 -0.079405 -0.015715 ( 0.000011 0.000008 0.000010 ) 0.072422 -0.029504 0.032773 ( 0.000015 0.000011 0.000014 ) -0.036088 -0.003535 0.076660 ( 0.000012 0.000009 0.000011 ) M - matrix: 0.007189 0.000002 0.000005 ( 0.000002 0.000001 0.000002 ) 0.000002 0.007188 0.000010 ( 0.000001 0.000001 0.000001 ) 0.000005 0.000010 0.007198 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.025325 -0.079405 -0.015715 ( 0.000011 0.000008 0.000010 ) 0.072422 -0.029504 0.032773 ( 0.000015 0.000011 0.000014 ) -0.036088 -0.003535 0.076660 ( 0.000012 0.000009 0.000011 ) M - matrix: 0.007186 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007186 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007186 ( 0.000000 0.000000 0.000001 ) UB fit with 462 obs out of 463 (total:463,skipped:0) (99.78%) unit cell: 8.3658(13) 8.3661(9) 8.3605(12) 90.079(10) 90.039(12) 90.014(11) V = 585.14(14) unit cell: 8.3641(3) 8.3641(3) 8.3641(3) 90.0 90.0 90.0 V = 585.14(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 462 obs out of 463 (total:463,skipped:0) (99.78%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 30.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_84.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_84.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_84.rpb 5 of 461 peaks identified as outliers and rejected 456 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_6" 456 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_6.tabbin file 456 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_6.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.84- 1.41 | 46 | 1.038 ( 0.190) | 1.264 ( 0.673) | 1.232 ( 0.910) | 1.41- 1.17 | 46 | 1.028 ( 0.093) | 1.178 ( 0.391) | 1.085 ( 0.566) | 1.17- 1.02 | 46 | 1.003 ( 0.091) | 1.062 ( 0.129) | 0.965 ( 0.367) | 1.01- 0.92 | 46 | 1.017 ( 0.088) | 1.071 ( 0.137) | 1.044 ( 0.523) | 0.92- 0.84 | 46 | 0.994 ( 0.078) | 1.010 ( 0.109) | 1.057 ( 0.384) | 0.84- 0.76 | 46 | 0.992 ( 0.075) | 0.982 ( 0.111) | 1.110 ( 0.421) | 0.76- 0.72 | 46 | 0.970 ( 0.057) | 0.913 ( 0.093) | 1.236 ( 0.468) | 0.72- 0.67 | 46 | 0.957 ( 0.041) | 0.902 ( 0.062) | 1.234 ( 0.418) | 0.67- 0.64 | 46 | 0.928 ( 0.040) | 0.845 ( 0.049) | 1.222 ( 0.427) | 0.64- 0.60 | 42 | 0.911 ( 0.040) | 0.838 ( 0.064) | 1.332 ( 0.540) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.84- 0.60 | 456 | 0.984 ( 0.098) | 1.008 ( 0.295) | 1.150 ( 0.535) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 7 *** Run 7 Omega scan: (-41.000 - 50.000,91 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=150.000 (rot geo dd=52.800) HKL list info: 623 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 150.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=67, end=91, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_67.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_67.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_67.rpb 6 of 386 peaks identified as outliers and rejected 380 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_7" 380 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_7.tabbin file 380 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_7.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.77- 1.60 | 38 | 1.012 ( 0.112) | 1.238 ( 0.614) | 1.183 ( 0.716) | 1.60- 1.17 | 38 | 1.012 ( 0.117) | 1.070 ( 0.335) | 1.115 ( 0.595) | 1.17- 1.02 | 38 | 1.025 ( 0.096) | 1.052 ( 0.112) | 0.945 ( 0.346) | 1.02- 0.91 | 38 | 1.026 ( 0.095) | 1.021 ( 0.110) | 0.994 ( 0.397) | 0.91- 0.82 | 38 | 1.016 ( 0.082) | 1.009 ( 0.107) | 1.121 ( 0.470) | 0.82- 0.76 | 38 | 1.002 ( 0.101) | 0.949 ( 0.120) | 1.108 ( 0.431) | 0.76- 0.72 | 38 | 0.976 ( 0.073) | 0.928 ( 0.111) | 1.116 ( 0.494) | 0.72- 0.68 | 38 | 0.973 ( 0.048) | 0.883 ( 0.050) | 1.318 ( 0.548) | 0.68- 0.64 | 38 | 0.954 ( 0.040) | 0.830 ( 0.042) | 1.302 ( 0.495) | 0.64- 0.60 | 38 | 0.922 ( 0.038) | 0.800 ( 0.040) | 1.092 ( 0.371) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.77- 0.60 | 380 | 0.992 ( 0.091) | 0.978 ( 0.266) | 1.129 ( 0.510) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_7" UB fit with 377 obs out of 380 (total:380,skipped:0) (99.21%) UB - matrix: -0.025208 -0.079381 -0.015716 ( 0.000014 0.000010 0.000011 ) 0.072460 -0.029519 0.033015 ( 0.000020 0.000015 0.000016 ) -0.036249 -0.003427 0.076684 ( 0.000020 0.000015 0.000016 ) M - matrix: 0.007200 -0.000014 0.000009 ( 0.000003 0.000002 0.000002 ) -0.000014 0.007184 0.000010 ( 0.000002 0.000002 0.000002 ) 0.000009 0.000010 0.007217 ( 0.000002 0.000002 0.000003 ) unit cell: 8.3593(17) 8.3683(12) 8.3491(16) 90.081(14) 90.069(16) 89.891(14) V = 584.04(19) OTKP changes: 379 1 1 1 OTKP changes: 379 1 1 1 OTKP changes: 379 1 1 1 No constraint UB - matrix: -0.025227 -0.079378 -0.015728 ( 0.000013 0.000010 0.000011 ) 0.072348 -0.029544 0.032834 ( 0.000019 0.000014 0.000015 ) -0.036197 -0.003673 0.076606 ( 0.000017 0.000013 0.000014 ) M - matrix: 0.007181 -0.000002 -0.000001 ( 0.000003 0.000002 0.000002 ) -0.000002 0.007187 -0.000003 ( 0.000002 0.000002 0.000001 ) -0.000001 -0.000003 0.007194 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.025227 -0.079378 -0.015728 ( 0.000013 0.000010 0.000011 ) 0.072348 -0.029544 0.032834 ( 0.000019 0.000014 0.000015 ) -0.036197 -0.003673 0.076606 ( 0.000017 0.000013 0.000014 ) M - matrix: 0.007186 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007186 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007186 ( 0.000000 0.000000 0.000001 ) UB fit with 380 obs out of 380 (total:380,skipped:0) (100.00%) unit cell: 8.3703(16) 8.3667(11) 8.3627(14) 89.977(12) 89.995(15) 89.984(13) V = 585.65(17) unit cell: 8.3666(3) 8.3666(3) 8.3666(3) 90.0 90.0 90.0 V = 585.65(4) *** 3D peak analysis started - run 7 (2nd cycle) *** Run 7 Omega scan: (-41.000 - 50.000,91 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=150.000 (rot geo dd=52.800) HKL list info: 622 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025227 -0.079378 -0.015728 ( 0.000013 0.000010 0.000011 ) 0.072348 -0.029544 0.032834 ( 0.000019 0.000014 0.000015 ) -0.036197 -0.003673 0.076606 ( 0.000017 0.000013 0.000014 ) M - matrix: 0.007181 -0.000002 -0.000001 ( 0.000003 0.000002 0.000002 ) -0.000002 0.007187 -0.000003 ( 0.000002 0.000002 0.000001 ) -0.000001 -0.000003 0.007194 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.025227 -0.079378 -0.015728 ( 0.000013 0.000010 0.000011 ) 0.072348 -0.029544 0.032834 ( 0.000019 0.000014 0.000015 ) -0.036197 -0.003673 0.076606 ( 0.000017 0.000013 0.000014 ) M - matrix: 0.007186 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007186 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007186 ( 0.000000 0.000000 0.000001 ) UB fit with 380 obs out of 380 (total:380,skipped:0) (100.00%) unit cell: 8.3703(16) 8.3667(11) 8.3627(14) 89.977(12) 89.995(15) 89.984(13) V = 585.65(17) unit cell: 8.3666(3) 8.3666(3) 8.3666(3) 90.0 90.0 90.0 V = 585.65(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 380 obs out of 380 (total:380,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 150.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=67, end=91, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_67.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_67.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_67.rpb 7 of 382 peaks identified as outliers and rejected 375 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_7" 375 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_7.tabbin file 375 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_7.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.82- 1.48 | 38 | 1.035 ( 0.144) | 1.218 ( 0.495) | 1.175 ( 0.711) | 1.41- 1.17 | 38 | 1.025 ( 0.102) | 1.183 ( 0.521) | 1.095 ( 0.529) | 1.17- 0.98 | 38 | 1.023 ( 0.097) | 1.046 ( 0.112) | 0.943 ( 0.367) | 0.98- 0.89 | 38 | 1.019 ( 0.096) | 1.015 ( 0.122) | 0.984 ( 0.336) | 0.89- 0.82 | 38 | 1.024 ( 0.077) | 1.014 ( 0.095) | 1.172 ( 0.504) | 0.82- 0.75 | 38 | 1.009 ( 0.097) | 0.958 ( 0.121) | 1.034 ( 0.373) | 0.75- 0.72 | 38 | 0.973 ( 0.065) | 0.907 ( 0.081) | 1.199 ( 0.522) | 0.72- 0.67 | 38 | 0.965 ( 0.046) | 0.878 ( 0.054) | 1.309 ( 0.563) | 0.67- 0.64 | 38 | 0.951 ( 0.040) | 0.829 ( 0.043) | 1.267 ( 0.452) | 0.64- 0.60 | 33 | 0.920 ( 0.038) | 0.801 ( 0.042) | 1.094 ( 0.361) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.82- 0.60 | 375 | 0.995 ( 0.094) | 0.987 ( 0.276) | 1.128 ( 0.499) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 8 *** Run 8 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=30.000 (rot geo dd=52.800) HKL list info: 693 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 30.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_76.rpb 6 of 437 peaks identified as outliers and rejected 431 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_8" 431 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_8.tabbin file 431 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_8.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.81- 1.48 | 43 | 1.052 ( 0.145) | 1.277 ( 0.670) | 1.181 ( 0.657) | 1.48- 1.17 | 43 | 1.055 ( 0.126) | 1.112 ( 0.354) | 1.132 ( 0.624) | 1.17- 1.08 | 43 | 1.043 ( 0.107) | 1.046 ( 0.118) | 1.055 ( 0.483) | 1.08- 0.92 | 43 | 1.020 ( 0.091) | 0.993 ( 0.114) | 1.112 ( 0.481) | 0.92- 0.84 | 43 | 1.040 ( 0.087) | 1.016 ( 0.134) | 1.134 ( 0.453) | 0.84- 0.78 | 43 | 1.022 ( 0.069) | 0.974 ( 0.092) | 1.171 ( 0.500) | 0.78- 0.73 | 43 | 1.003 ( 0.057) | 0.946 ( 0.083) | 1.137 ( 0.471) | 0.73- 0.68 | 43 | 0.975 ( 0.047) | 0.909 ( 0.066) | 1.144 ( 0.473) | 0.68- 0.64 | 43 | 0.950 ( 0.038) | 0.876 ( 0.057) | 1.263 ( 0.477) | 0.64- 0.60 | 44 | 0.914 ( 0.044) | 0.844 ( 0.037) | 1.371 ( 0.630) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.81- 0.60 | 431 | 1.007 ( 0.099) | 0.999 ( 0.280) | 1.170 ( 0.537) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_8" UB fit with 430 obs out of 431 (total:431,skipped:0) (99.77%) UB - matrix: -0.025397 -0.079481 -0.015635 ( 0.000018 0.000014 0.000015 ) 0.072402 -0.029465 0.032839 ( 0.000013 0.000010 0.000011 ) -0.036129 -0.003741 0.076755 ( 0.000018 0.000014 0.000016 ) M - matrix: 0.007192 0.000020 0.000002 ( 0.000002 0.000002 0.000002 ) 0.000020 0.007199 -0.000012 ( 0.000002 0.000002 0.000002 ) 0.000002 -0.000012 0.007214 ( 0.000002 0.000002 0.000003 ) unit cell: 8.3637(13) 8.3596(14) 8.3510(15) 89.904(14) 90.013(14) 90.163(13) V = 583.87(17) OTKP changes: 430 1 1 1 OTKP changes: 430 1 1 1 OTKP changes: 430 1 1 1 No constraint UB - matrix: -0.025307 -0.079330 -0.015704 ( 0.000017 0.000013 0.000015 ) 0.072349 -0.029563 0.032863 ( 0.000013 0.000010 0.000011 ) -0.036291 -0.003631 0.076570 ( 0.000012 0.000009 0.000010 ) M - matrix: 0.007192 0.000001 -0.000004 ( 0.000002 0.000002 0.000001 ) 0.000001 0.007180 -0.000004 ( 0.000002 0.000002 0.000001 ) -0.000004 -0.000004 0.007190 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025307 -0.079330 -0.015704 ( 0.000017 0.000013 0.000015 ) 0.072349 -0.029563 0.032863 ( 0.000013 0.000010 0.000011 ) -0.036291 -0.003631 0.076570 ( 0.000012 0.000009 0.000010 ) M - matrix: 0.007186 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007186 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007186 ( 0.000000 0.000000 0.000001 ) UB fit with 430 obs out of 431 (total:431,skipped:0) (99.77%) unit cell: 8.3639(12) 8.3706(13) 8.3652(11) 89.970(12) 89.970(11) 90.005(13) V = 585.66(14) unit cell: 8.3666(3) 8.3666(3) 8.3666(3) 90.0 90.0 90.0 V = 585.66(4) *** 3D peak analysis started - run 8 (2nd cycle) *** Run 8 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=30.000 (rot geo dd=52.800) HKL list info: 693 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025307 -0.079330 -0.015704 ( 0.000017 0.000013 0.000015 ) 0.072349 -0.029563 0.032863 ( 0.000013 0.000010 0.000011 ) -0.036291 -0.003631 0.076570 ( 0.000012 0.000009 0.000010 ) M - matrix: 0.007192 0.000001 -0.000004 ( 0.000002 0.000002 0.000001 ) 0.000001 0.007180 -0.000004 ( 0.000002 0.000002 0.000001 ) -0.000004 -0.000004 0.007190 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025307 -0.079330 -0.015704 ( 0.000017 0.000013 0.000015 ) 0.072349 -0.029563 0.032863 ( 0.000013 0.000010 0.000011 ) -0.036291 -0.003631 0.076570 ( 0.000012 0.000009 0.000010 ) M - matrix: 0.007186 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007186 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007186 ( 0.000000 0.000000 0.000001 ) UB fit with 430 obs out of 431 (total:431,skipped:0) (99.77%) unit cell: 8.3639(12) 8.3706(13) 8.3652(11) 89.970(12) 89.970(11) 90.005(13) V = 585.66(14) unit cell: 8.3666(3) 8.3666(3) 8.3666(3) 90.0 90.0 90.0 V = 585.66(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 430 obs out of 431 (total:431,skipped:0) (99.77%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 30.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_76.rpb 7 of 432 peaks identified as outliers and rejected 425 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_8" 425 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_8.tabbin file 425 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_8.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.83- 1.48 | 43 | 1.056 ( 0.135) | 1.278 ( 0.646) | 1.138 ( 0.599) | 1.48- 1.17 | 43 | 1.070 ( 0.120) | 1.120 ( 0.355) | 1.024 ( 0.407) | 1.17- 1.02 | 43 | 1.033 ( 0.102) | 1.037 ( 0.114) | 1.057 ( 0.495) | 1.02- 0.92 | 43 | 1.030 ( 0.092) | 0.994 ( 0.117) | 1.143 ( 0.463) | 0.92- 0.84 | 43 | 1.026 ( 0.089) | 1.009 ( 0.130) | 1.083 ( 0.426) | 0.82- 0.76 | 43 | 1.025 ( 0.070) | 0.972 ( 0.097) | 1.209 ( 0.536) | 0.76- 0.72 | 43 | 0.997 ( 0.054) | 0.939 ( 0.081) | 1.155 ( 0.470) | 0.72- 0.68 | 43 | 0.973 ( 0.040) | 0.917 ( 0.069) | 1.112 ( 0.443) | 0.67- 0.64 | 43 | 0.942 ( 0.042) | 0.868 ( 0.044) | 1.332 ( 0.560) | 0.64- 0.60 | 38 | 0.917 ( 0.045) | 0.844 ( 0.041) | 1.318 ( 0.574) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.83- 0.60 | 425 | 1.008 ( 0.097) | 1.000 ( 0.276) | 1.155 ( 0.510) | 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) | ---------- | ------------ | ------------------- | ------------------- | ------------------- | 0-12.5 | 341 | 1.119 ( 0.116) | 1.230 ( 0.452) | 1.242 ( 0.995) | 12.5-18.0 | 341 | 1.082 ( 0.051) | 1.131 ( 0.265) | 1.167 ( 0.495) | 18.1-22.2 | 341 | 1.067 ( 0.069) | 1.132 ( 0.345) | 1.173 ( 0.534) | 22.3-26.4 | 341 | 1.041 ( 0.079) | 1.085 ( 0.279) | 1.141 ( 0.568) | 26.4-29.8 | 341 | 1.010 ( 0.070) | 1.018 ( 0.273) | 1.189 ( 0.487) | 29.8-33.0 | 341 | 0.978 ( 0.072) | 0.949 ( 0.109) | 1.149 ( 0.491) | 33.0-36.3 | 341 | 0.961 ( 0.066) | 0.910 ( 0.123) | 1.151 ( 0.469) | 36.3-38.8 | 341 | 0.937 ( 0.074) | 0.875 ( 0.104) | 1.192 ( 0.522) | 38.8-41.6 | 341 | 0.927 ( 0.072) | 0.854 ( 0.119) | 1.177 ( 0.556) | 41.6-50.7 | 341 | 0.917 ( 0.083) | 0.823 ( 0.089) | 1.114 ( 0.489) | ---------- | ------------ | ------------------- | ------------------- | ------------------- | 0-50.7 | 3410 | 1.004 ( 0.102) | 1.001 ( 0.279) | 1.169 ( 0.581) | Fitted profile normalization line parameters e1 dimension: a=-0.0050 b=1.16 e2 dimension: a=-0.0094 b=1.24 e3 dimension: a=0.0014 b=1.03 Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_1" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_2" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_3" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_4" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_5" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_6" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_7" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_8" Writing tabbin file: "D:\Data\xs1714a\xs1714a_proffitpeak" Maximum peak integral for reflections I/sig<= 8 - raw: 7487 lp-corr: 5151 Maximum peak integral for reflections I/sig<= 100 - raw: 486360 lp-corr: 709090 Maximum peak integral for reflections I/sig<= 10000 - raw: 28140472 lp-corr: 3701504 PROFFITPEAK - Finished at Tue Mar 27 17:17:45 2018 PROFFITMAIN - Started at Tue Mar 27 17:17:45 2018 OTKP changes: 3398 2 4 6 OTKP changes: 3398 2 4 6 OTKP changes: 3398 2 4 6 No constraint UB - matrix: -0.025086 -0.079488 -0.015637 ( 0.000005 0.000005 0.000005 ) 0.072523 -0.029329 0.032920 ( 0.000005 0.000005 0.000005 ) -0.036246 -0.003613 0.076625 ( 0.000004 0.000004 0.000004 ) M - matrix: 0.007203 -0.000002 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000002 0.007192 0.000001 ( 0.000001 0.000001 0.000001 ) 0.000002 0.000001 0.007200 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.025086 -0.079488 -0.015637 ( 0.000005 0.000005 0.000005 ) 0.072523 -0.029329 0.032920 ( 0.000005 0.000005 0.000005 ) -0.036246 -0.003613 0.076625 ( 0.000004 0.000004 0.000004 ) M - matrix: 0.007197 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007197 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007197 ( 0.000000 0.000000 0.000000 ) UB fit with 3403 obs out of 3410 (total:3410,skipped:0) (99.79%) unit cell: 8.3576(5) 8.3641(5) 8.3593(4) 90.004(4) 90.019(4) 89.984(5) V = 584.35(6) unit cell: 8.36034(13) 8.36034(13) 8.36034(13) 90.0 90.0 90.0 V = 584.349(16) *** 3D integration started - run 1 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -77.13 ph= 0.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_1" UB fit with 425 obs out of 426 (total:426,skipped:0) (99.77%) UB - matrix: -0.024715 -0.079574 -0.015489 ( 0.000014 0.000011 0.000014 ) 0.072576 -0.028946 0.033077 ( 0.000012 0.000011 0.000012 ) -0.036170 -0.003519 0.076598 ( 0.000012 0.000010 0.000012 ) M - matrix: 0.007186 -0.000007 0.000013 ( 0.000002 0.000001 0.000001 ) -0.000007 0.007182 0.000005 ( 0.000001 0.000002 0.000001 ) 0.000013 0.000005 0.007201 ( 0.000001 0.000001 0.000002 ) unit cell: 8.3671(12) 8.3695(12) 8.3584(12) 90.044(12) 90.102(12) 89.946(12) V = 585.33(14) OTKP changes: 424 1 1 1 OTKP changes: 424 1 1 1 OTKP changes: 424 1 1 1 No constraint UB - matrix: -0.024713 -0.079640 -0.015574 ( 0.000014 0.000012 0.000014 ) 0.072648 -0.028929 0.033121 ( 0.000012 0.000010 0.000012 ) -0.036283 -0.003580 0.076687 ( 0.000012 0.000010 0.000012 ) M - matrix: 0.007205 -0.000004 0.000009 ( 0.000002 0.000001 0.000001 ) -0.000004 0.007192 0.000008 ( 0.000001 0.000002 0.000001 ) 0.000009 0.000008 0.007220 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.024713 -0.079640 -0.015574 ( 0.000014 0.000012 0.000014 ) 0.072648 -0.028929 0.033121 ( 0.000012 0.000010 0.000012 ) -0.036283 -0.003580 0.076687 ( 0.000012 0.000010 0.000012 ) M - matrix: 0.007197 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007197 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007197 ( 0.000000 0.000000 0.000001 ) UB fit with 425 obs out of 426 (total:426,skipped:0) (99.77%) unit cell: 8.3563(12) 8.3637(12) 8.3474(12) 90.060(12) 90.068(11) 89.972(12) V = 583.40(14) unit cell: 8.3558(4) 8.3558(4) 8.3558(4) 90.0 90.0 90.0 V = 583.40(5) Run 1 Omega scan: (-107.000 - 2.000,109 frames, 7.500 sec, 1.000 deg) at th=-30.951, ka=-77.000,ph=0.000 (rot geo dd=52.712) HKL list info: 738 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.024713 -0.079640 -0.015574 ( 0.000014 0.000012 0.000014 ) 0.072648 -0.028929 0.033121 ( 0.000012 0.000010 0.000012 ) -0.036283 -0.003580 0.076687 ( 0.000012 0.000010 0.000012 ) M - matrix: 0.007205 -0.000004 0.000009 ( 0.000002 0.000001 0.000001 ) -0.000004 0.007192 0.000008 ( 0.000001 0.000002 0.000001 ) 0.000009 0.000008 0.007220 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.024713 -0.079640 -0.015574 ( 0.000014 0.000012 0.000014 ) 0.072648 -0.028929 0.033121 ( 0.000012 0.000010 0.000012 ) -0.036283 -0.003580 0.076687 ( 0.000012 0.000010 0.000012 ) M - matrix: 0.007197 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007197 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007197 ( 0.000000 0.000000 0.000001 ) UB fit with 425 obs out of 426 (total:426,skipped:0) (99.77%) unit cell: 8.3563(12) 8.3637(12) 8.3474(12) 90.060(12) 90.068(11) 89.972(12) V = 583.40(14) unit cell: 8.3558(4) 8.3558(4) 8.3558(4) 90.0 90.0 90.0 V = 583.40(5) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 425 obs out of 426 (total:426,skipped:0) (99.77%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! *** Best per run unit cell (run 1) ******* No constraint UB - matrix: -0.024713 -0.079640 -0.015574 ( 0.000014 0.000012 0.000014 ) 0.072648 -0.028929 0.033121 ( 0.000012 0.000010 0.000012 ) -0.036283 -0.003580 0.076687 ( 0.000012 0.000010 0.000012 ) M - matrix: 0.007205 -0.000004 0.000009 ( 0.000002 0.000001 0.000001 ) -0.000004 0.007192 0.000008 ( 0.000001 0.000002 0.000001 ) 0.000009 0.000008 0.007220 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.024713 -0.079640 -0.015574 ( 0.000014 0.000012 0.000014 ) 0.072648 -0.028929 0.033121 ( 0.000012 0.000010 0.000012 ) -0.036283 -0.003580 0.076687 ( 0.000012 0.000010 0.000012 ) M - matrix: 0.007197 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007197 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007197 ( 0.000000 0.000000 0.000001 ) UB fit with 425 obs out of 426 (total:426,skipped:0) (99.77%) unit cell: 8.3563(12) 8.3637(12) 8.3474(12) 90.060(12) 90.068(11) 89.972(12) V = 583.40(14) unit cell: 8.3558(4) 8.3558(4) 8.3558(4) 90.0 90.0 90.0 V = 583.40(5) *** End best per run unit cell (run 1) ******* Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_1" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -77.13 ph= 0.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=85, end=109, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_85.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_85.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_85.rpb *** 3D integration started - run 2 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -50.13 ph= 99.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_2" UB fit with 389 obs out of 389 (total:389,skipped:0) (100.00%) UB - matrix: -0.024901 -0.079602 -0.015628 ( 0.000013 0.000014 0.000010 ) 0.072502 -0.029233 0.032890 ( 0.000017 0.000019 0.000014 ) -0.036288 -0.003715 0.076537 ( 0.000011 0.000012 0.000009 ) M - matrix: 0.007193 -0.000002 -0.000004 ( 0.000003 0.000002 0.000001 ) -0.000002 0.007205 -0.000002 ( 0.000002 0.000003 0.000001 ) -0.000004 -0.000002 0.007184 ( 0.000001 0.000001 0.000002 ) unit cell: 8.3630(15) 8.3564(14) 8.3686(10) 89.986(12) 89.971(12) 89.980(14) V = 584.84(16) OTKP changes: 389 1 1 1 OTKP changes: 389 1 1 1 OTKP changes: 389 1 1 1 No constraint UB - matrix: -0.024932 -0.079656 -0.015646 ( 0.000013 0.000014 0.000010 ) 0.072591 -0.029286 0.032869 ( 0.000017 0.000019 0.000014 ) -0.036280 -0.003734 0.076661 ( 0.000011 0.000012 0.000009 ) M - matrix: 0.007207 -0.000004 -0.000005 ( 0.000003 0.000002 0.000001 ) -0.000004 0.007217 -0.000003 ( 0.000002 0.000003 0.000001 ) -0.000005 -0.000003 0.007202 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.024932 -0.079656 -0.015646 ( 0.000013 0.000014 0.000010 ) 0.072591 -0.029286 0.032869 ( 0.000017 0.000019 0.000014 ) -0.036280 -0.003734 0.076661 ( 0.000011 0.000012 0.000009 ) M - matrix: 0.007202 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007202 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007202 ( 0.000000 0.000000 0.000001 ) UB fit with 389 obs out of 389 (total:389,skipped:0) (100.00%) unit cell: 8.3550(15) 8.3495(14) 8.3580(10) 89.980(12) 89.959(12) 89.965(14) V = 583.06(16) unit cell: 8.3542(4) 8.3542(4) 8.3542(4) 90.0 90.0 90.0 V = 583.06(4) Run 2 Omega scan: (-103.000 - -4.000,99 frames, 7.500 sec, 1.000 deg) at th=-30.951, ka=-50.000,ph=99.000 (rot geo dd=52.712) HKL list info: 667 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.024932 -0.079656 -0.015646 ( 0.000013 0.000014 0.000010 ) 0.072591 -0.029286 0.032869 ( 0.000017 0.000019 0.000014 ) -0.036280 -0.003734 0.076661 ( 0.000011 0.000012 0.000009 ) M - matrix: 0.007207 -0.000004 -0.000005 ( 0.000003 0.000002 0.000001 ) -0.000004 0.007217 -0.000003 ( 0.000002 0.000003 0.000001 ) -0.000005 -0.000003 0.007202 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.024932 -0.079656 -0.015646 ( 0.000013 0.000014 0.000010 ) 0.072591 -0.029286 0.032869 ( 0.000017 0.000019 0.000014 ) -0.036280 -0.003734 0.076661 ( 0.000011 0.000012 0.000009 ) M - matrix: 0.007202 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007202 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007202 ( 0.000000 0.000000 0.000001 ) UB fit with 389 obs out of 389 (total:389,skipped:0) (100.00%) unit cell: 8.3550(15) 8.3495(14) 8.3580(10) 89.980(12) 89.959(12) 89.965(14) V = 583.06(16) unit cell: 8.3542(4) 8.3542(4) 8.3542(4) 90.0 90.0 90.0 V = 583.06(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 389 obs out of 389 (total:389,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! *** Best per run unit cell (run 2) ******* No constraint UB - matrix: -0.024932 -0.079656 -0.015646 ( 0.000013 0.000014 0.000010 ) 0.072591 -0.029286 0.032869 ( 0.000017 0.000019 0.000014 ) -0.036280 -0.003734 0.076661 ( 0.000011 0.000012 0.000009 ) M - matrix: 0.007207 -0.000004 -0.000005 ( 0.000003 0.000002 0.000001 ) -0.000004 0.007217 -0.000003 ( 0.000002 0.000003 0.000001 ) -0.000005 -0.000003 0.007202 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.024932 -0.079656 -0.015646 ( 0.000013 0.000014 0.000010 ) 0.072591 -0.029286 0.032869 ( 0.000017 0.000019 0.000014 ) -0.036280 -0.003734 0.076661 ( 0.000011 0.000012 0.000009 ) M - matrix: 0.007202 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007202 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007202 ( 0.000000 0.000000 0.000001 ) UB fit with 389 obs out of 389 (total:389,skipped:0) (100.00%) unit cell: 8.3550(15) 8.3495(14) 8.3580(10) 89.980(12) 89.959(12) 89.965(14) V = 583.06(16) unit cell: 8.3542(4) 8.3542(4) 8.3542(4) 90.0 90.0 90.0 V = 583.06(4) *** End best per run unit cell (run 2) ******* Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_2" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -50.13 ph= 99.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=75, end=99, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_75.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_75.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_75.rpb *** 3D integration started - run 3 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 150.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_3" UB fit with 457 obs out of 459 (total:459,skipped:0) (99.56%) UB - matrix: -0.025023 -0.079554 -0.015497 ( 0.000016 0.000015 0.000012 ) 0.072523 -0.029278 0.032999 ( 0.000012 0.000010 0.000009 ) -0.036299 -0.003608 0.076556 ( 0.000014 0.000013 0.000011 ) M - matrix: 0.007203 -0.000002 0.000002 ( 0.000002 0.000002 0.000001 ) -0.000002 0.007199 -0.000010 ( 0.000002 0.000002 0.000001 ) 0.000002 -0.000010 0.007190 ( 0.000001 0.000001 0.000002 ) unit cell: 8.3573(12) 8.3598(14) 8.3651(12) 89.924(12) 90.016(11) 89.986(13) V = 584.42(15) OTKP changes: 457 1 1 1 OTKP changes: 457 1 1 1 OTKP changes: 457 1 1 1 No constraint UB - matrix: -0.025058 -0.079623 -0.015462 ( 0.000016 0.000015 0.000012 ) 0.072585 -0.029307 0.032999 ( 0.000012 0.000010 0.000009 ) -0.036332 -0.003552 0.076648 ( 0.000015 0.000013 0.000011 ) M - matrix: 0.007216 -0.000003 -0.000002 ( 0.000002 0.000002 0.000001 ) -0.000003 0.007211 -0.000008 ( 0.000002 0.000002 0.000001 ) -0.000002 -0.000008 0.007203 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025058 -0.079623 -0.015462 ( 0.000016 0.000015 0.000012 ) 0.072585 -0.029307 0.032999 ( 0.000012 0.000010 0.000009 ) -0.036332 -0.003552 0.076648 ( 0.000015 0.000013 0.000011 ) M - matrix: 0.007202 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007202 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007202 ( 0.000000 0.000000 0.000001 ) UB fit with 457 obs out of 459 (total:459,skipped:0) (99.56%) unit cell: 8.3496(12) 8.3526(14) 8.3575(12) 89.934(12) 89.984(11) 89.976(13) V = 582.86(15) unit cell: 8.3532(4) 8.3532(4) 8.3532(4) 90.0 90.0 90.0 V = 582.86(4) Run 3 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=150.000 (rot geo dd=52.712) HKL list info: 724 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025058 -0.079623 -0.015462 ( 0.000016 0.000015 0.000012 ) 0.072585 -0.029307 0.032999 ( 0.000012 0.000010 0.000009 ) -0.036332 -0.003552 0.076648 ( 0.000015 0.000013 0.000011 ) M - matrix: 0.007216 -0.000003 -0.000002 ( 0.000002 0.000002 0.000001 ) -0.000003 0.007211 -0.000008 ( 0.000002 0.000002 0.000001 ) -0.000002 -0.000008 0.007203 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025058 -0.079623 -0.015462 ( 0.000016 0.000015 0.000012 ) 0.072585 -0.029307 0.032999 ( 0.000012 0.000010 0.000009 ) -0.036332 -0.003552 0.076648 ( 0.000015 0.000013 0.000011 ) M - matrix: 0.007202 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007202 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007202 ( 0.000000 0.000000 0.000001 ) UB fit with 457 obs out of 459 (total:459,skipped:0) (99.56%) unit cell: 8.3496(12) 8.3526(14) 8.3575(12) 89.934(12) 89.984(11) 89.976(13) V = 582.86(15) unit cell: 8.3532(4) 8.3532(4) 8.3532(4) 90.0 90.0 90.0 V = 582.86(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 457 obs out of 459 (total:459,skipped:0) (99.56%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! *** Best per run unit cell (run 3) ******* No constraint UB - matrix: -0.025058 -0.079623 -0.015462 ( 0.000016 0.000015 0.000012 ) 0.072585 -0.029307 0.032999 ( 0.000012 0.000010 0.000009 ) -0.036332 -0.003552 0.076648 ( 0.000015 0.000013 0.000011 ) M - matrix: 0.007216 -0.000003 -0.000002 ( 0.000002 0.000002 0.000001 ) -0.000003 0.007211 -0.000008 ( 0.000002 0.000002 0.000001 ) -0.000002 -0.000008 0.007203 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025058 -0.079623 -0.015462 ( 0.000016 0.000015 0.000012 ) 0.072585 -0.029307 0.032999 ( 0.000012 0.000010 0.000009 ) -0.036332 -0.003552 0.076648 ( 0.000015 0.000013 0.000011 ) M - matrix: 0.007202 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007202 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007202 ( 0.000000 0.000000 0.000001 ) UB fit with 457 obs out of 459 (total:459,skipped:0) (99.56%) unit cell: 8.3496(12) 8.3526(14) 8.3575(12) 89.934(12) 89.984(11) 89.976(13) V = 582.86(15) unit cell: 8.3532(4) 8.3532(4) 8.3532(4) 90.0 90.0 90.0 V = 582.86(4) *** End best per run unit cell (run 3) ******* Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_3" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 150.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_84.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_84.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_84.rpb *** 3D integration started - run 4 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= -90.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_4" UB fit with 450 obs out of 450 (total:450,skipped:0) (100.00%) UB - matrix: -0.025040 -0.079540 -0.015722 ( 0.000008 0.000013 0.000013 ) 0.072427 -0.029378 0.032929 ( 0.000009 0.000014 0.000014 ) -0.036225 -0.003688 0.076567 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007185 -0.000002 0.000005 ( 0.000001 0.000001 0.000001 ) -0.000002 0.007203 0.000001 ( 0.000001 0.000002 0.000002 ) 0.000005 0.000001 0.007194 ( 0.000001 0.000002 0.000002 ) unit cell: 8.3679(11) 8.3573(12) 8.3627(12) 90.006(12) 90.040(11) 89.981(11) V = 584.83(14) OTKP changes: 450 1 1 1 OTKP changes: 450 1 1 1 OTKP changes: 450 1 1 1 No constraint UB - matrix: -0.025086 -0.079586 -0.015733 ( 0.000008 0.000013 0.000013 ) 0.072431 -0.029405 0.033002 ( 0.000008 0.000014 0.000014 ) -0.036323 -0.003723 0.076626 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007195 0.000002 0.000002 ( 0.000001 0.000001 0.000001 ) 0.000002 0.007212 -0.000004 ( 0.000001 0.000002 0.000002 ) 0.000002 -0.000004 0.007208 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.025086 -0.079586 -0.015733 ( 0.000008 0.000013 0.000013 ) 0.072431 -0.029405 0.033002 ( 0.000008 0.000014 0.000014 ) -0.036323 -0.003723 0.076626 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007199 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007199 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007199 ( 0.000000 0.000000 0.000001 ) UB fit with 450 obs out of 450 (total:450,skipped:0) (100.00%) unit cell: 8.3622(11) 8.3519(12) 8.3544(11) 89.972(12) 90.014(11) 90.015(11) V = 583.47(14) unit cell: 8.3562(3) 8.3562(3) 8.3562(3) 90.0 90.0 90.0 V = 583.47(4) Run 4 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=-90.000 (rot geo dd=52.712) HKL list info: 720 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025086 -0.079586 -0.015733 ( 0.000008 0.000013 0.000013 ) 0.072431 -0.029405 0.033002 ( 0.000008 0.000014 0.000014 ) -0.036323 -0.003723 0.076626 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007195 0.000002 0.000002 ( 0.000001 0.000001 0.000001 ) 0.000002 0.007212 -0.000004 ( 0.000001 0.000002 0.000002 ) 0.000002 -0.000004 0.007208 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.025086 -0.079586 -0.015733 ( 0.000008 0.000013 0.000013 ) 0.072431 -0.029405 0.033002 ( 0.000008 0.000014 0.000014 ) -0.036323 -0.003723 0.076626 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007199 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007199 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007199 ( 0.000000 0.000000 0.000001 ) UB fit with 450 obs out of 450 (total:450,skipped:0) (100.00%) unit cell: 8.3622(11) 8.3519(12) 8.3544(11) 89.972(12) 90.014(11) 90.015(11) V = 583.47(14) unit cell: 8.3562(3) 8.3562(3) 8.3562(3) 90.0 90.0 90.0 V = 583.47(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 450 obs out of 450 (total:450,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! *** Best per run unit cell (run 4) ******* No constraint UB - matrix: -0.025086 -0.079586 -0.015733 ( 0.000008 0.000013 0.000013 ) 0.072431 -0.029405 0.033002 ( 0.000008 0.000014 0.000014 ) -0.036323 -0.003723 0.076626 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007195 0.000002 0.000002 ( 0.000001 0.000001 0.000001 ) 0.000002 0.007212 -0.000004 ( 0.000001 0.000002 0.000002 ) 0.000002 -0.000004 0.007208 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.025086 -0.079586 -0.015733 ( 0.000008 0.000013 0.000013 ) 0.072431 -0.029405 0.033002 ( 0.000008 0.000014 0.000014 ) -0.036323 -0.003723 0.076626 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007199 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007199 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007199 ( 0.000000 0.000000 0.000001 ) UB fit with 450 obs out of 450 (total:450,skipped:0) (100.00%) unit cell: 8.3622(11) 8.3519(12) 8.3544(11) 89.972(12) 90.014(11) 90.015(11) V = 583.47(14) unit cell: 8.3562(3) 8.3562(3) 8.3562(3) 90.0 90.0 90.0 V = 583.47(4) *** End best per run unit cell (run 4) ******* Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_4" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= -90.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_84.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_84.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_84.rpb *** 3D integration started - run 5 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= -120.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_5" UB fit with 429 obs out of 430 (total:430,skipped:0) (99.77%) UB - matrix: -0.025240 -0.079462 -0.015746 ( 0.000011 0.000016 0.000017 ) 0.072398 -0.029418 0.032808 ( 0.000008 0.000012 0.000012 ) -0.036248 -0.003624 0.076661 ( 0.000008 0.000011 0.000012 ) M - matrix: 0.007192 0.000007 -0.000006 ( 0.000001 0.000001 0.000001 ) 0.000007 0.007193 0.000008 ( 0.000001 0.000003 0.000002 ) -0.000006 0.000008 0.007201 ( 0.000001 0.000002 0.000002 ) unit cell: 8.3636(10) 8.3634(15) 8.3585(11) 90.066(13) 89.951(10) 90.057(12) V = 584.66(15) OTKP changes: 429 1 1 1 OTKP changes: 429 1 1 1 OTKP changes: 429 1 1 1 No constraint UB - matrix: -0.025244 -0.079527 -0.015735 ( 0.000011 0.000016 0.000017 ) 0.072512 -0.029420 0.032823 ( 0.000008 0.000012 0.000012 ) -0.036213 -0.003666 0.076753 ( 0.000008 0.000011 0.000012 ) M - matrix: 0.007207 0.000007 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000007 0.007203 0.000004 ( 0.000001 0.000003 0.000002 ) -0.000002 0.000004 0.007216 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.025244 -0.079527 -0.015735 ( 0.000011 0.000016 0.000017 ) 0.072512 -0.029420 0.032823 ( 0.000008 0.000012 0.000012 ) -0.036213 -0.003666 0.076753 ( 0.000008 0.000011 0.000012 ) M - matrix: 0.007204 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007204 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007204 ( 0.000000 0.000000 0.000001 ) UB fit with 429 obs out of 430 (total:430,skipped:0) (99.77%) unit cell: 8.3553(10) 8.3572(15) 8.3499(11) 90.035(13) 89.983(10) 90.056(12) V = 583.05(15) unit cell: 8.3541(3) 8.3541(3) 8.3541(3) 90.0 90.0 90.0 V = 583.05(4) Run 5 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=-120.000 (rot geo dd=52.712) HKL list info: 685 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025244 -0.079527 -0.015735 ( 0.000011 0.000016 0.000017 ) 0.072512 -0.029420 0.032823 ( 0.000008 0.000012 0.000012 ) -0.036213 -0.003666 0.076753 ( 0.000008 0.000011 0.000012 ) M - matrix: 0.007207 0.000007 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000007 0.007203 0.000004 ( 0.000001 0.000003 0.000002 ) -0.000002 0.000004 0.007216 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.025244 -0.079527 -0.015735 ( 0.000011 0.000016 0.000017 ) 0.072512 -0.029420 0.032823 ( 0.000008 0.000012 0.000012 ) -0.036213 -0.003666 0.076753 ( 0.000008 0.000011 0.000012 ) M - matrix: 0.007204 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007204 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007204 ( 0.000000 0.000000 0.000001 ) UB fit with 429 obs out of 430 (total:430,skipped:0) (99.77%) unit cell: 8.3553(10) 8.3572(15) 8.3499(11) 90.035(13) 89.983(10) 90.056(12) V = 583.05(15) unit cell: 8.3541(3) 8.3541(3) 8.3541(3) 90.0 90.0 90.0 V = 583.05(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 429 obs out of 430 (total:430,skipped:0) (99.77%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! *** Best per run unit cell (run 5) ******* No constraint UB - matrix: 0.084887 0.000073 -0.000016 ( 0.000009 0.000013 0.000013 ) -0.000016 0.084868 0.000046 ( 0.000011 0.000016 0.000017 ) -0.000007 -0.000005 0.084951 ( 0.000007 0.000010 0.000011 ) M - matrix: 0.007206 0.000005 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000005 0.007203 0.000003 ( 0.000001 0.000003 0.000002 ) -0.000002 0.000003 0.007217 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: 0.084887 0.000073 -0.000016 ( 0.000009 0.000013 0.000013 ) -0.000016 0.084868 0.000046 ( 0.000011 0.000016 0.000017 ) -0.000007 -0.000005 0.084951 ( 0.000007 0.000010 0.000011 ) M - matrix: 0.007204 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007204 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007204 ( 0.000000 0.000000 0.000001 ) UB fit with 429 obs out of 430 (total:430,skipped:0) (99.77%) unit cell: 8.3559(8) 8.3577(16) 8.3496(10) 90.027(13) 89.985(10) 90.039(11) V = 583.10(14) unit cell: 8.3544(3) 8.3544(3) 8.3544(3) 90.0 90.0 90.0 V = 583.10(4) *** End best per run unit cell (run 5) ******* Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_5" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= -120.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_76.rpb *** 3D integration started - run 6 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 30.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_6" UB fit with 454 obs out of 456 (total:456,skipped:0) (99.56%) UB - matrix: -0.025320 -0.079471 -0.015668 ( 0.000011 0.000008 0.000010 ) 0.072464 -0.029465 0.032788 ( 0.000015 0.000011 0.000014 ) -0.036114 -0.003529 0.076635 ( 0.000013 0.000010 0.000012 ) M - matrix: 0.007196 0.000005 0.000005 ( 0.000002 0.000001 0.000002 ) 0.000005 0.007196 0.000009 ( 0.000001 0.000001 0.000001 ) 0.000005 0.000009 0.007193 ( 0.000002 0.000001 0.000002 ) unit cell: 8.3613(13) 8.3614(9) 8.3630(12) 90.068(10) 90.040(12) 90.036(10) V = 584.67(14) OTKP changes: 454 1 1 1 OTKP changes: 454 1 1 1 OTKP changes: 454 1 1 1 No constraint UB - matrix: -0.025322 -0.079499 -0.015745 ( 0.000011 0.000009 0.000011 ) 0.072520 -0.029500 0.032788 ( 0.000015 0.000011 0.000014 ) -0.036100 -0.003573 0.076743 ( 0.000012 0.000009 0.000012 ) M - matrix: 0.007204 0.000003 0.000006 ( 0.000002 0.000001 0.000002 ) 0.000003 0.007203 0.000010 ( 0.000001 0.000002 0.000001 ) 0.000006 0.000010 0.007212 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.025322 -0.079499 -0.015745 ( 0.000011 0.000009 0.000011 ) 0.072520 -0.029500 0.032788 ( 0.000015 0.000011 0.000014 ) -0.036100 -0.003573 0.076743 ( 0.000012 0.000009 0.000012 ) M - matrix: 0.007200 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007200 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007200 ( 0.000000 0.000000 0.000001 ) UB fit with 455 obs out of 456 (total:456,skipped:0) (99.78%) unit cell: 8.3571(13) 8.3574(9) 8.3520(12) 90.082(10) 90.048(12) 90.022(11) V = 583.33(14) unit cell: 8.3555(3) 8.3555(3) 8.3555(3) 90.0 90.0 90.0 V = 583.33(4) Run 6 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=30.000 (rot geo dd=52.712) HKL list info: 733 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025322 -0.079499 -0.015745 ( 0.000011 0.000009 0.000011 ) 0.072520 -0.029500 0.032788 ( 0.000015 0.000011 0.000014 ) -0.036100 -0.003573 0.076743 ( 0.000012 0.000009 0.000012 ) M - matrix: 0.007204 0.000003 0.000006 ( 0.000002 0.000001 0.000002 ) 0.000003 0.007203 0.000010 ( 0.000001 0.000002 0.000001 ) 0.000006 0.000010 0.007212 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.025322 -0.079499 -0.015745 ( 0.000011 0.000009 0.000011 ) 0.072520 -0.029500 0.032788 ( 0.000015 0.000011 0.000014 ) -0.036100 -0.003573 0.076743 ( 0.000012 0.000009 0.000012 ) M - matrix: 0.007200 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007200 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007200 ( 0.000000 0.000000 0.000001 ) UB fit with 455 obs out of 456 (total:456,skipped:0) (99.78%) unit cell: 8.3571(13) 8.3574(9) 8.3520(12) 90.082(10) 90.048(12) 90.022(11) V = 583.33(14) unit cell: 8.3555(3) 8.3555(3) 8.3555(3) 90.0 90.0 90.0 V = 583.33(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 455 obs out of 456 (total:456,skipped:0) (99.78%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! *** Best per run unit cell (run 6) ******* No constraint UB - matrix: -0.025322 -0.079499 -0.015745 ( 0.000011 0.000009 0.000011 ) 0.072520 -0.029500 0.032788 ( 0.000015 0.000011 0.000014 ) -0.036100 -0.003573 0.076743 ( 0.000012 0.000009 0.000012 ) M - matrix: 0.007204 0.000003 0.000006 ( 0.000002 0.000001 0.000002 ) 0.000003 0.007203 0.000010 ( 0.000001 0.000002 0.000001 ) 0.000006 0.000010 0.007212 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.025322 -0.079499 -0.015745 ( 0.000011 0.000009 0.000011 ) 0.072520 -0.029500 0.032788 ( 0.000015 0.000011 0.000014 ) -0.036100 -0.003573 0.076743 ( 0.000012 0.000009 0.000012 ) M - matrix: 0.007200 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007200 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007200 ( 0.000000 0.000000 0.000001 ) UB fit with 455 obs out of 456 (total:456,skipped:0) (99.78%) unit cell: 8.3571(13) 8.3574(9) 8.3520(12) 90.082(10) 90.048(12) 90.022(11) V = 583.33(14) unit cell: 8.3555(3) 8.3555(3) 8.3555(3) 90.0 90.0 90.0 V = 583.33(4) *** End best per run unit cell (run 6) ******* Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_6" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 30.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_84.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_84.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_84.rpb *** 3D integration started - run 7 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 150.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_7" UB fit with 375 obs out of 375 (total:375,skipped:0) (100.00%) UB - matrix: -0.025234 -0.079354 -0.015706 ( 0.000015 0.000011 0.000012 ) 0.072359 -0.029540 0.032900 ( 0.000018 0.000014 0.000015 ) -0.036194 -0.003584 0.076629 ( 0.000017 0.000013 0.000013 ) M - matrix: 0.007183 -0.000005 0.000003 ( 0.000003 0.000002 0.000002 ) -0.000005 0.007182 -0.000000 ( 0.000002 0.000002 0.000002 ) 0.000003 -0.000000 0.007201 ( 0.000002 0.000002 0.000002 ) unit cell: 8.3693(16) 8.3694(12) 8.3585(14) 89.999(13) 90.027(15) 89.957(14) V = 585.48(17) OTKP changes: 375 1 1 1 OTKP changes: 375 1 1 1 OTKP changes: 375 1 1 1 No constraint UB - matrix: -0.025223 -0.079452 -0.015740 ( 0.000014 0.000011 0.000012 ) 0.072408 -0.029543 0.032900 ( 0.000019 0.000014 0.000015 ) -0.036250 -0.003680 0.076666 ( 0.000016 0.000012 0.000013 ) M - matrix: 0.007193 -0.000002 0.000000 ( 0.000003 0.000002 0.000002 ) -0.000002 0.007199 -0.000004 ( 0.000002 0.000002 0.000001 ) 0.000000 -0.000004 0.007208 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.025223 -0.079452 -0.015740 ( 0.000014 0.000011 0.000012 ) 0.072408 -0.029543 0.032900 ( 0.000019 0.000014 0.000015 ) -0.036250 -0.003680 0.076666 ( 0.000016 0.000012 0.000013 ) M - matrix: 0.007198 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007198 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007198 ( 0.000000 0.000000 0.000001 ) UB fit with 375 obs out of 375 (total:375,skipped:0) (100.00%) unit cell: 8.3632(16) 8.3597(12) 8.3547(14) 89.972(13) 90.001(14) 89.986(14) V = 584.11(17) unit cell: 8.3592(3) 8.3592(3) 8.3592(3) 90.0 90.0 90.0 V = 584.11(4) Run 7 Omega scan: (-41.000 - 50.000,91 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=150.000 (rot geo dd=52.712) HKL list info: 617 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025223 -0.079452 -0.015740 ( 0.000014 0.000011 0.000012 ) 0.072408 -0.029543 0.032900 ( 0.000019 0.000014 0.000015 ) -0.036250 -0.003680 0.076666 ( 0.000016 0.000012 0.000013 ) M - matrix: 0.007193 -0.000002 0.000000 ( 0.000003 0.000002 0.000002 ) -0.000002 0.007199 -0.000004 ( 0.000002 0.000002 0.000001 ) 0.000000 -0.000004 0.007208 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.025223 -0.079452 -0.015740 ( 0.000014 0.000011 0.000012 ) 0.072408 -0.029543 0.032900 ( 0.000019 0.000014 0.000015 ) -0.036250 -0.003680 0.076666 ( 0.000016 0.000012 0.000013 ) M - matrix: 0.007198 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007198 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007198 ( 0.000000 0.000000 0.000001 ) UB fit with 375 obs out of 375 (total:375,skipped:0) (100.00%) unit cell: 8.3632(16) 8.3597(12) 8.3547(14) 89.972(13) 90.001(14) 89.986(14) V = 584.11(17) unit cell: 8.3592(3) 8.3592(3) 8.3592(3) 90.0 90.0 90.0 V = 584.11(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 375 obs out of 375 (total:375,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! *** Best per run unit cell (run 7) ******* No constraint UB - matrix: -0.025223 -0.079452 -0.015740 ( 0.000014 0.000011 0.000012 ) 0.072408 -0.029543 0.032900 ( 0.000019 0.000014 0.000015 ) -0.036250 -0.003680 0.076666 ( 0.000016 0.000012 0.000013 ) M - matrix: 0.007193 -0.000002 0.000000 ( 0.000003 0.000002 0.000002 ) -0.000002 0.007199 -0.000004 ( 0.000002 0.000002 0.000001 ) 0.000000 -0.000004 0.007208 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.025223 -0.079452 -0.015740 ( 0.000014 0.000011 0.000012 ) 0.072408 -0.029543 0.032900 ( 0.000019 0.000014 0.000015 ) -0.036250 -0.003680 0.076666 ( 0.000016 0.000012 0.000013 ) M - matrix: 0.007198 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007198 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007198 ( 0.000000 0.000000 0.000001 ) UB fit with 375 obs out of 375 (total:375,skipped:0) (100.00%) unit cell: 8.3632(16) 8.3597(12) 8.3547(14) 89.972(13) 90.001(14) 89.986(14) V = 584.11(17) unit cell: 8.3592(3) 8.3592(3) 8.3592(3) 90.0 90.0 90.0 V = 584.11(4) *** End best per run unit cell (run 7) ******* Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_7" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 150.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=67, end=91, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_67.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_67.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_67.rpb *** 3D integration started - run 8 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 30.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_8" UB fit with 424 obs out of 425 (total:425,skipped:0) (99.76%) UB - matrix: -0.025342 -0.079362 -0.015678 ( 0.000017 0.000013 0.000015 ) 0.072362 -0.029530 0.032828 ( 0.000012 0.000009 0.000010 ) -0.036235 -0.003677 0.076626 ( 0.000012 0.000009 0.000010 ) M - matrix: 0.007191 0.000008 -0.000004 ( 0.000002 0.000002 0.000001 ) 0.000008 0.007184 -0.000007 ( 0.000002 0.000002 0.000001 ) -0.000004 -0.000007 0.007195 ( 0.000001 0.000001 0.000002 ) unit cell: 8.3642(12) 8.3686(13) 8.3621(11) 89.945(12) 89.971(11) 90.061(13) V = 585.31(14) OTKP changes: 424 1 1 1 OTKP changes: 424 1 1 1 OTKP changes: 424 1 1 1 No constraint UB - matrix: -0.025317 -0.079431 -0.015675 ( 0.000017 0.000013 0.000015 ) 0.072431 -0.029564 0.032913 ( 0.000012 0.000009 0.000010 ) -0.036319 -0.003598 0.076657 ( 0.000012 0.000009 0.000010 ) M - matrix: 0.007206 0.000000 -0.000003 ( 0.000002 0.000002 0.000001 ) 0.000000 0.007196 -0.000004 ( 0.000002 0.000002 0.000001 ) -0.000003 -0.000004 0.007205 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025317 -0.079431 -0.015675 ( 0.000017 0.000013 0.000015 ) 0.072431 -0.029564 0.032913 ( 0.000012 0.000009 0.000010 ) -0.036319 -0.003598 0.076657 ( 0.000012 0.000009 0.000010 ) M - matrix: 0.007201 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007201 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007201 ( 0.000000 0.000000 0.000001 ) UB fit with 424 obs out of 425 (total:425,skipped:0) (99.76%) unit cell: 8.3555(12) 8.3614(13) 8.3562(10) 89.970(12) 89.974(11) 90.002(13) V = 583.79(14) unit cell: 8.3577(3) 8.3577(3) 8.3577(3) 90.0 90.0 90.0 V = 583.79(4) Run 8 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=30.000 (rot geo dd=52.712) HKL list info: 687 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025317 -0.079431 -0.015675 ( 0.000017 0.000013 0.000015 ) 0.072431 -0.029564 0.032913 ( 0.000012 0.000009 0.000010 ) -0.036319 -0.003598 0.076657 ( 0.000012 0.000009 0.000010 ) M - matrix: 0.007206 0.000000 -0.000003 ( 0.000002 0.000002 0.000001 ) 0.000000 0.007196 -0.000004 ( 0.000002 0.000002 0.000001 ) -0.000003 -0.000004 0.007205 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025317 -0.079431 -0.015675 ( 0.000017 0.000013 0.000015 ) 0.072431 -0.029564 0.032913 ( 0.000012 0.000009 0.000010 ) -0.036319 -0.003598 0.076657 ( 0.000012 0.000009 0.000010 ) M - matrix: 0.007201 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007201 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007201 ( 0.000000 0.000000 0.000001 ) UB fit with 424 obs out of 425 (total:425,skipped:0) (99.76%) unit cell: 8.3555(12) 8.3614(13) 8.3562(10) 89.970(12) 89.974(11) 90.002(13) V = 583.79(14) unit cell: 8.3577(3) 8.3577(3) 8.3577(3) 90.0 90.0 90.0 V = 583.79(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 424 obs out of 425 (total:425,skipped:0) (99.76%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! *** Best per run unit cell (run 8) ******* No constraint UB - matrix: -0.025317 -0.079431 -0.015675 ( 0.000017 0.000013 0.000015 ) 0.072431 -0.029564 0.032913 ( 0.000012 0.000009 0.000010 ) -0.036319 -0.003598 0.076657 ( 0.000012 0.000009 0.000010 ) M - matrix: 0.007206 0.000000 -0.000003 ( 0.000002 0.000002 0.000001 ) 0.000000 0.007196 -0.000004 ( 0.000002 0.000002 0.000001 ) -0.000003 -0.000004 0.007205 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025317 -0.079431 -0.015675 ( 0.000017 0.000013 0.000015 ) 0.072431 -0.029564 0.032913 ( 0.000012 0.000009 0.000010 ) -0.036319 -0.003598 0.076657 ( 0.000012 0.000009 0.000010 ) M - matrix: 0.007201 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007201 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007201 ( 0.000000 0.000000 0.000001 ) UB fit with 424 obs out of 425 (total:425,skipped:0) (99.76%) unit cell: 8.3555(12) 8.3614(13) 8.3562(10) 89.970(12) 89.974(11) 90.002(13) V = 583.79(14) unit cell: 8.3577(3) 8.3577(3) 8.3577(3) 90.0 90.0 90.0 V = 583.79(4) *** End best per run unit cell (run 8) ******* Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_8" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 30.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_76.rpb Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_1" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_2" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_3" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_4" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_5" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_6" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_7" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_8" PROFFIT INFO: Final refinement of average UB and unit cell No constraint UB - matrix: -0.025103 -0.079492 -0.015654 ( 0.000005 0.000005 0.000005 ) 0.072543 -0.029352 0.032925 ( 0.000006 0.000006 0.000006 ) -0.036263 -0.003630 0.076656 ( 0.000004 0.000004 0.000004 ) M - matrix: 0.007208 -0.000002 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000002 0.007194 -0.000000 ( 0.000001 0.000001 0.000001 ) 0.000002 -0.000000 0.007205 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.025103 -0.079492 -0.015654 ( 0.000005 0.000005 0.000005 ) 0.072543 -0.029352 0.032925 ( 0.000006 0.000006 0.000006 ) -0.036263 -0.003630 0.076656 ( 0.000004 0.000004 0.000004 ) M - matrix: 0.007200 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007200 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007200 ( 0.000000 0.000000 0.000000 ) UB fit with 3404 obs out of 3410 (total:3410,skipped:0) (99.82%) unit cell: 8.3548(5) 8.3629(5) 8.3561(4) 89.998(4) 90.013(5) 89.983(5) V = 583.84(6) unit cell: 8.35791(13) 8.35791(13) 8.35791(13) 90.0 90.0 90.0 V = 583.840(15) Writing tabbin file: "D:\Data\xs1714a\xs1714a_proffitpeak" Discarded reflections: 55 reflections under beam stop or inside a detector rejection region Merging .rrpprof files... Adding file D:\Data\xs1714a\tmp\xs1714a_1.rrpprof Adding file D:\Data\xs1714a\tmp\xs1714a_2.rrpprof Adding file D:\Data\xs1714a\tmp\xs1714a_3.rrpprof Adding file D:\Data\xs1714a\tmp\xs1714a_4.rrpprof Adding file D:\Data\xs1714a\tmp\xs1714a_5.rrpprof Adding file D:\Data\xs1714a\tmp\xs1714a_6.rrpprof Adding file D:\Data\xs1714a\tmp\xs1714a_7.rrpprof Adding file D:\Data\xs1714a\tmp\xs1714a_8.rrpprof 4576 reflections saved to the file D:\Data\xs1714a\test.rrpprof PROFFITMAIN - Finished at Tue Mar 27 17:17:54 2018 * * * CRYSALIS DATA REDUCTION FINALIZING (39.29c (release 19-06-2017)) * * * INPUT: D:\Data\xs1714a\test.rrpprof OUTPUT: D:\Data\xs1714a\test Laue class: 4/m3bar2/m - Friedel mate is equivalent Lattice type: F-lattice (extinction condition applied) Resolution limits (Ang): 1000.0000- 0.6000 Negative intensity sigma limit: -3.0 Scan speed scaling applied! Run 1 Omega scan: (-107.000 - 2.000,109 frames, 7.500 sec, 1.000 deg) at th=-30.951, ka=-77.000,ph=0.000 (rot geo dd=52.712) Run 2 Omega scan: (-103.000 - -4.000,99 frames, 7.500 sec, 1.000 deg) at th=-30.951, ka=-50.000,ph=99.000 (rot geo dd=52.712) Run 3 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=150.000 (rot geo dd=52.712) Run 4 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=-90.000 (rot geo dd=52.712) Run 5 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=-120.000 (rot geo dd=52.712) Run 6 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=30.000 (rot geo dd=52.712) Run 7 Omega scan: (-41.000 - 50.000,91 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=150.000 (rot geo dd=52.712) Run 8 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=30.000 (rot geo dd=52.712) PROFFIT INFO: signal sum: min=219.0000 max=22925760.0000 PROFFIT INFO: signal sum lp corr: min=343.2438 max=3383039.2158 PROFFIT INFO: background sum: min=616.0000 max=26226.0000 PROFFIT INFO: background sum sig2: min=553.0000 max=12206.0000 PROFFIT INFO: num of signal pixels: min=0 max=88 PROFFIT INFO: Inet: min=549.1901 max=5030233.0000 PROFFIT INFO: sig(Inet): min=133.4817 max=47842.1289 PROFFIT INFO: Inet/sig(Inet): min=0.48 max=258.61 I/Sigma < 0 1 2 3 4 8 16 32 64 128 max N(Refl) 0 2092 2118 2212 2334 2573 2630 3057 3728 4373 4576 Percent 0.0 45.7 46.3 48.3 51.0 56.2 57.5 66.8 81.5 95.6 100.0 Overlap statistics (higher percentage means higher overlapping) Percent frequency relative 0- 10 2487 54.35 (completely separated) 10- 20 0 0.00 20- 30 0 0.00 30- 40 0 0.00 40- 50 0 0.00 50- 60 0 0.00 60- 70 0 0.00 70- 80 0 0.00 80- 90 0 0.00 90-100 2089 45.65 (completely overlapped) Overall 4576 100.00% Overall 0.00% overlapped pixels All reflections intensity statistics mean mean % intensity # F2 F2/sig(F2) >3*F2/sig(F2) ------------------------------------------------------------------------------------ 5030233- 1088983 248 1817205.16 128.43 100.00 1088348- 650507 248 844813.64 103.98 100.00 643968- 256464 248 418828.96 92.65 100.00 256218- 170036 248 202843.29 71.31 100.00 170003- 123324 248 145220.21 50.24 100.00 123221- 93627 248 107641.94 38.13 100.00 93604- 68612 248 82399.10 30.52 100.00 68525- 6232 248 44631.42 22.43 100.00 6199- 2996 248 4109.60 5.65 98.39 2989- 549 255 2097.35 3.57 53.33 ------------------------------------------------------------------------------------ 5030233- 549 2487 365952.06 54.55 95.05 All reflections resolution statistics mean mean % resolution # F2 F2/sig(F2) >3*F2/sig(F2) ------------------------------------------------------------------------------------ 4.82- 1.39 248 715263.64 91.25 100.00 1.39- 1.09 248 665589.70 67.77 100.00 1.09- 0.96 248 344319.53 62.81 96.37 0.96- 0.85 248 389126.59 64.89 93.15 0.85- 0.81 248 453771.33 69.37 99.60 0.81- 0.74 248 246653.51 42.78 96.37 0.74- 0.71 248 207191.28 39.78 96.77 0.71- 0.67 248 273396.05 42.57 84.68 0.67- 0.64 248 191771.66 32.92 92.34 0.64- 0.60 255 177749.46 31.96 91.37 ------------------------------------------------------------------------------------ 4.82- 0.60 2487 365952.06 54.55 95.05 SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7) (C) 2005-2016 Rigaku Oxford Diffraction Output file (*.dat):D:\Data\xs1714a\plots_red\test_absscale.dat Started at Tue Mar 27 17:17:55 2018 Sorting 2487 observations 79 unique observations with > 7.00 F2/sig(F2) 2487 observations in 8 runs Run # start # end # total # 1 0 107 108 2 1 98 206 3 0 106 313 4 1 107 420 5 0 98 519 6 0 106 626 7 0 88 715 8 1 99 814 Total number of frames 814 Maximum number of 79 frame scales suggested for reliable scaling Glued frame scales: 11 frame = 1 scale 2487 observations in 8 runs Run # start # end # total # 1 0 9 10 2 0 8 19 3 0 9 29 4 0 9 39 5 0 8 48 6 0 9 58 7 0 8 67 8 0 9 77 Total number of frames 77 2018 observations > 7.00 F2/sig(F2) 2018 observations in 8 runs Run # start # end # total # 1 0 9 10 2 0 8 19 3 0 9 29 4 0 9 39 5 0 8 48 6 0 9 58 7 0 8 67 8 0 9 77 Total number of frames 77 Removing 'redundancy=1' reflections Average redundancy: 24.5 (Out of 2018 removed 5 = 2013, unique = 82) SCALE3 ABSPACK SYMMETRY INFORMATION Using point Laue symmetry! Flags: friedel mate:1; friedel mate on for non-centro:1 Laue group (Hermann Mauguin): 4/m3bar2/m 2013 observations in 8 runs Run # start # end # total # 1 0 9 10 2 0 8 19 3 0 9 29 4 0 9 39 5 0 8 48 6 0 9 58 7 0 8 67 8 0 9 77 Total number of frames 77 82 unique data precomputed (should be 82) 82 unique data with 2013 observations Determining an optimal absorption correction model Removing 'redundancy=1' reflections Average redundancy: 24.5 (Out of 2013 removed 0 = 2013, unique = 82) 82 unique data precomputed (should be 82) 82 unique data with 2013 observations RMS deviation of equivalent data = 0.25669 Rint = 0.20145 3 observations identified as outliers and rejected Too little observations for validation data set Test data: Rint= 0.19868, wR= 0.27160 Trying model 1 (ne=2, no=0)... Results: Rint= 0.15471, wR= 0.20752, Acormin=0.613, Acormax=1.313, Acor_av=0.998 F test: Probability=1.000, F= 1.645 Trying model 2 (ne=2, no=1)... Results: Rint= 0.13716, wR= 0.18034, Acormin=0.588, Acormax=1.375, Acor_av=0.970 F test: Probability=1.000, F= 1.270 Trying model 3 (ne=4, no=0)... Results: Rint= 0.13474, wR= 0.18332, Acormin=0.572, Acormax=1.513, Acor_av=0.978 F test: Probability=0.762, F= 1.033 Trying model 4 (ne=4, no=1)... Results: Rint= 0.11607, wR= 0.15991, Acormin=0.557, Acormax=1.460, Acor_av=0.957 F test: Probability=1.000, F= 1.390 Trying model 5 (ne=4, no=3)... Results: Rint= 0.10781, wR= 0.14436, Acormin=0.498, Acormax=1.546, Acor_av=0.961 F test: Probability=0.999, F= 1.155 Trying model 6 (ne=6, no=0)... Results: Rint= 0.12574, wR= 0.16871, Acormin=0.587, Acormax=1.655, Acor_av=0.985 F test: Probability=0.000, F= 0.734 Trying model 7 (ne=6, no=1)... Results: Rint= 0.10729, wR= 0.14669, Acormin=0.516, Acormax=1.613, Acor_av=0.961 F test: Probability=0.556, F= 1.007 Trying model 8 (ne=6, no=3)... Results: Rint= 0.09740, wR= 0.13215, Acormin=0.456, Acormax=1.703, Acor_av=0.970 F test: Probability=1.000, F= 1.217 Trying model 9 (ne=6, no=5)... Results: Rint= 0.09391, wR= 0.12688, Acormin=0.364, Acormax=1.599, Acor_av=0.896 F test: Probability=0.927, F= 1.069 Trying model 10 (ne=8, no=0)... Results: Rint= 0.11666, wR= 0.15388, Acormin=0.445, Acormax=1.509, Acor_av=0.867 F test: Probability=0.000, F= 0.694 Trying model 11 (ne=8, no=1)... Results: Rint= 0.10825, wR= 0.14417, Acormin=0.505, Acormax=1.591, Acor_av=0.896 F test: Probability=0.000, F= 0.805 Trying model 12 (ne=8, no=3)... Results: Rint= 0.10412, wR= 0.13511, Acormin=0.073, Acormax=0.298, Acor_av=0.158 F test: Probability=0.000, F= 0.867 Trying model 13 (ne=8, no=5)... Results: Rint= 0.09552, wR= 0.12582, Acormin=0.075, Acormax=0.327, Acor_av=0.172 F test: Probability=0.698, F= 1.024 Trying model 14 (ne=8, no=7)... Results: Rint= 0.08876, wR= 0.11722, Acormin=0.077, Acormax=0.346, Acor_av=0.181 F test: Probability=1.000, F= 1.177 Final absorption model (ne=6, no=3): Rint= 0.09740, Acormin=0.456, Acormax=1.703, Acor_av=0.970 Combined refinement in use Rint: 0.20155 There are 77 active scales (one needs to be fixed) Refinement control: frame scale #34 fixed Refinement control: frame scale esd restraint = 0.20000 Absorption correction model - max even order: 6, max odd order: 3 (37 parameters) Refinement control: 113 pars with 6441 matrix size Enough LS memory for 4 threads! Cycle 1 wR= 0.25669 Using Levenberg-Marquardt: 0.00010 New wR= 0.07658 There are no clusters with unrefined scales! Interpolation skipped! Rint for refined data: 0.20145 with corrections 0.06017 Rint for all data: 0.20155 with corrections 0.06040 1 observations identified as outliers and rejected Cycle 2 wR= 0.07651 Using Levenberg-Marquardt: 0.00001 New wR= 0.06694 There are no clusters with unrefined scales! Interpolation skipped! Rint for refined data: 0.20153 with corrections 0.05112 Rint for all data: 0.20155 with corrections 0.05164 0 observations identified as outliers and rejected Cycle 3 wR= 0.06694 Using Levenberg-Marquardt: 0.00000 New wR= 0.06453 There are no clusters with unrefined scales! Interpolation skipped! Rint for refined data: 0.20153 with corrections 0.04905 Rint for all data: 0.20155 with corrections 0.04957 1 observations identified as outliers and rejected Cycle 4 wR= 0.06421 Using Levenberg-Marquardt: 0.00000 New wR= 0.06313 There are no clusters with unrefined scales! Interpolation skipped! Rint for refined data: 0.20192 with corrections 0.04781 Rint for all data: 0.20155 with corrections 0.04890 0 observations identified as outliers and rejected Cycle 5 wR= 0.06313 Using Levenberg-Marquardt: 0.00000 New wR= 0.06277 There are no clusters with unrefined scales! Interpolation skipped! Rint for refined data: 0.20192 with corrections 0.04755 Rint for all data: 0.20155 with corrections 0.04866 0 observations identified as outliers and rejected Final wR= 0.06277 Final frame scales: Min= 0.7808 Max= 1.4796 Final absorption correction factors: Amin= 0.4631 Amax= 1.4275 PROFFIT INFO: Inet (after scale3 abspack): min=431.4685 max=4514029.0000 PROFFIT INFO: sig(Inet) (after scale3 abspack): min=163.7783 max=52406.9453 ****************************************************************************** * E R R O R M O D E L C A L C U L A T I O N * ****************************************************************************** Input file: D:\Data\xs1714a\test.tmp Laue: 13, Friedel: 1 Min/max for: run:1/8 frame:1/108 2487 reflections read from tmp file 596 reflections are rejected (596 as outliers, 0 as groups of 1 refl) Redundancy: 1 2 3 4 5 6 7 8 9 10+ Number of groups: 0 2 1 2 5 5 1 3 3 77 Initial Chi^2= 0.41627 Negative value encountered! Resetting parameters to initial values... Cycle 1, Chi^2= 0.92579 Current error model SIG(F2)^2 = 120.36*I_RAW + 0.00*I_BACK+(0.02436*)^2 Cycle 2, Chi^2= 1.00210 Current error model SIG(F2)^2 = 128.35*I_RAW + 0.00*I_BACK+(0.02015*)^2 Cycle 3, Chi^2= 0.99998 Current error model SIG(F2)^2 = 125.16*I_RAW + 0.00*I_BACK+(0.02076*)^2 Cycle 4, Chi^2= 1.00003 Current error model SIG(F2)^2 = 125.99*I_RAW + 0.00*I_BACK+(0.02062*)^2 Cycle 5, Chi^2= 0.99999 Current error model SIG(F2)^2 = 125.80*I_RAW + 0.00*I_BACK+(0.02065*)^2 Final Chi^2= 0.99999 Final error model SIG(F2)^2 = 125.80*I_RAW + 0.00*I_BACK+(0.02065*)^2 ************************************************* All reflections intensity statistics mean mean % intensity # F2 F2/sig(F2) >3*F2/sig(F2) ------------------------------------------------------------------------------------ 4514029- 1018600 248 1701325.75 44.30 100.00 1013916- 599915 248 785197.03 37.58 100.00 598566- 258623 248 415240.96 35.50 100.00 258359- 153323 248 192517.47 31.08 100.00 153306- 125075 248 138882.66 25.08 100.00 124970- 89148 248 104487.32 19.85 100.00 89115- 70321 248 79556.69 17.07 100.00 70294- 5704 248 47441.48 13.50 100.00 5664- 2830 248 3815.39 4.59 96.77 2824- 431 255 2098.03 3.56 65.88 ------------------------------------------------------------------------------------ 4514029- 431 2487 346085.35 23.16 96.18 All reflections resolution statistics mean mean % resolution # F2 F2/sig(F2) >3*F2/sig(F2) ------------------------------------------------------------------------------------ 4.82- 1.39 248 719627.92 36.10 100.00 1.39- 1.09 248 626051.44 28.83 100.00 1.09- 0.96 248 316672.76 25.36 98.39 0.96- 0.85 248 379356.34 24.50 93.95 0.85- 0.81 248 412783.34 26.88 99.60 0.81- 0.74 248 229977.24 18.88 97.18 0.74- 0.71 248 193230.15 19.15 97.98 0.71- 0.67 248 254148.01 19.46 87.90 0.67- 0.64 248 174929.47 16.32 92.74 0.64- 0.60 255 159347.62 16.28 94.12 ------------------------------------------------------------------------------------ 4.82- 0.60 2487 346085.35 23.16 96.18 All reflections cumulative resolution statistics mean mean % resolution # F2 F2/sig(F2) >3*F2/sig(F2) ------------------------------------------------------------------------------------ 4.82- 1.39 248 719627.92 36.10 100.00 4.82- 1.09 496 672839.68 32.46 100.00 4.82- 0.96 744 554117.37 30.09 99.46 4.82- 0.85 992 510427.11 28.70 98.08 4.82- 0.81 1240 490898.36 28.33 98.39 4.82- 0.74 1488 447411.51 26.76 98.19 4.82- 0.71 1736 411099.88 25.67 98.16 4.82- 0.67 1984 391480.90 24.89 96.88 4.82- 0.64 2232 367419.63 23.94 96.42 4.82- 0.60 2487 346085.35 23.16 96.18 ------------------------------------------------------------------------------------ 4.82- 0.60 2487 346085.35 23.16 96.18 Scale applied to data: s=0.221531 (maximum obs:4514029.000,used system gain:90.0,electrons/ADU:2.10)! Without outlier rejection... Rint 0.049; Rsigma 0.028: data 2487 -> merged 99 With outlier rejection... Rint 0.047; Rsigma 0.028: data 2477 -> merged 99 Rejected total: 10, method kkm 8, method Blessing 2 Completeness direct cell (a, b, c) = (8.358, 8.358, 8.358), (alpha, beta, gamma) = (90.000, 90.000, 90.000) wavelength: 0.709300 dmin, dmax value (Ang): 0.603181, 4.825444 completeness table (Laue group: Fm-3m, Friedel couples are equivalent) range data theory redun '%' total 8.36 - 1.71 10 10 13.10 100.00 131 1.61 - 1.21 10 10 22.80 100.00 228 1.17 - 1.01 10 10 27.60 100.00 276 0.98 - 0.89 10 10 29.30 100.00 293 0.88 - 0.81 10 10 29.90 100.00 299 0.81 - 0.74 10 10 25.60 100.00 256 0.73 - 0.71 10 10 28.80 100.00 288 0.70 - 0.66 10 10 25.10 100.00 251 0.65 - 0.64 10 10 23.40 100.00 234 0.63 - 0.60 10 10 22.30 100.00 223 --------------------------------------------------------------- 8.36 - 0.60 100 100 24.79 100.00 2479 Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only! Mean F2 and F2/sig(F2) are given for all measured values! Note: The RsigmaA values are computed for all measured values! Help: For more information about computations of rint and rsigma please look into Crysalis help: file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html Statistics vs intensity - point group symmetry: Fm-3m # # # average mean mean intensity measured kept unique redundancy F2 F2/sig(F2) Rint Rsigma --------------------------------------------------------------------------------------------- 4047848- 267758 762 758 33 23.0 939414.48 38.89 0.046 0.053 245167- 74940 964 962 33 29.2 126673.51 23.09 0.053 0.068 70118- 1838 761 757 33 22.9 18740.31 7.32 0.086 0.111 ------------------------------------------------------------------------------------------- 4047848- 1838 2487 2477 99 25.0 342399.07 23.10 0.047 0.055 Statistics vs resolution - point group symmetry: Fm-3m resolu- # # # average mean mean tion(A) measured kept unique redundancy F2 F2/sig(F2) Rint Rsigma RsigmaA ------------------------------------------------------------------------------------------------------ inf-0.97 737 728 33 22.1 549958.96 30.24 0.039 0.048 0.024 0.96-0.72 941 941 33 28.5 315202.39 22.54 0.047 0.059 0.029 0.71-0.60 809 808 33 24.5 187063.03 17.32 0.069 0.075 0.038 ------------------------------------------------------------------------------------------------------ inf-0.60 2487 2477 99 25.0 342399.07 23.10 0.047 0.055 0.028 Statistics vs resolution (taking redundancy into account) - point group symmetry: Fm-3m resolu- # # # % average mean mean tion(A) kept theory unique complete redundancy F2 F2/sig(F2) Rint RsigmaB -------------------------------------------------------------------------------------------- inf-0.97 728 33 33 100.0 22.1 549958.96 159.43 0.039 0.007 0.96-0.72 941 33 33 100.0 28.5 315202.39 129.13 0.047 0.006 0.71-0.60 808 33 33 100.0 24.5 187063.03 92.53 0.069 0.009 -------------------------------------------------------------------------------------------- inf-0.60 2477 99 99 100.0 25.0 342399.07 126.10 0.047 0.007 Reading tabbin file: "D:\Data\xs1714a\xs1714a_proffitpeak" Data reduction ended at Tue Mar 27 17:17:55 2018 PRO INFO: Start data reduction with options MEMORY INFO: Memory PF:206.0, Ph:390.0, V:455.0; MEMORY INFO: Process info - Handles: 521, Memory: PF:188.2,peak PF: 290.2, WS: 159.5, peak WS: 172.7 MEMORY INFO: RED G:3.0,H:24.9 (#1027),V:62.0 (#24) MEMORY INFO: Tracker: RED 62.4 (#5) MEMORY INFO: Image pool: RED 6.0/100.0 (#6, page size: 4096) DELETE INFO: Deleting rpi files... (D:\Data\xs1714a\tmp\xs1714a_proffitpea*.rpi) DELETE INFO: Deleting tab files... (D:\Data\xs1714a\tmp\xs1714a_proffitpea*.tabbin) DELETE INFO: Deleting rrpprof files... (D:\Data\xs1714a\tmp\xs1714a*.rrpprof) DELETE INFO: Deleting rrpprofinfo files... (D:\Data\xs1714a\tmp\xs1714a*.rrpprofinfo) DELETE INFO: Deleting dat files... (D:\Data\xs1714a\tmp\xs1714a*.dat) DELETE INFO: Deleting ppc2 files... (D:\Data\xs1714a\tmp\xs1714a*.ppc2) DELETE INFO: Deleting bbm files... (D:\Data\xs1714a\tmp\xs1714a*.bbm) DELETE INFO: Deleting pcorr files... (D:\Data\xs1714a\tmp\xs1714a*.pcorr) DELETE INFO: Deleting tab files... (D:\Data\xs1714a\tmp\xs1714a_proffitpea*.tab) PRO INFO: Start data reduction with options MEMORY INFO: Memory PF:207.0, Ph:390.0, V:455.0; MEMORY INFO: Process info - Handles: 521, Memory: PF:188.2,peak PF: 290.2, WS: 159.5, peak WS: 172.7 MEMORY INFO: RED G:3.0,H:24.9 (#1027),V:62.0 (#24) MEMORY INFO: Tracker: RED 62.4 (#5) MEMORY INFO: Image pool: RED 6.0/100.0 (#6, page size: 4096) DC HKLREDUCTIONLIST INFO: List cleared DC PROFFIT - Profile-fitting data reduction algorithm (39.29c (release 19-06-2017),compiled Jun 19 2017,17:34:21) DC PROFFIT - Started at Tue Mar 27 17:18:32 2018 Experiment file name: D:\Data\xs1714a\xs1714a Output file name: D:\Data\xs1714a\test Data reduction with user settings (from the wizard) UB - matrix: -0.025103 -0.079492 -0.015655 ( 0.000005 0.000005 0.000005 ) 0.072543 -0.029352 0.032925 ( 0.000006 0.000006 0.000006 ) -0.036263 -0.003630 0.076656 ( 0.000004 0.000004 0.000004 ) M - matrix: 0.007208 -0.000002 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000002 0.007194 -0.000000 ( 0.000001 0.000001 0.000001 ) 0.000002 -0.000000 0.007205 ( 0.000001 0.000001 0.000001 ) unit cell: 8.3548(5) 8.3628(5) 8.3561(4) 89.998(4) 90.013(5) 89.983(5) V = 583.84(6) unit cell: 8.35790(13) 8.35790(13) 8.35790(13) 90.0 90.0 90.0 V = 583.837(15) Lattice type F selected Background parameters (old style): 10 10 SHORT follow:0 DELETE INFO: Deleting dat file... 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(D:\Data\xs1714a\test.errmod) Per-frame model refinement: ON Instrument model dd at start: 52.80 mm Single frame average background scaling: OFF Dual wavelength al1-al2: ON 2-cycle 3D peak analysis: ON Background computed as FLOAT type: OFF 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 Overflow threshold: 230000 Overflow marker: -9999999 Use JETSHADOW for masking shadowed areas: OFF 0 Extinction conditions: PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2015) PROFFITPEAK - Started at Tue Mar 27 17:18:32 2018 Experiment file name: D:\Data\xs1714a\xs1714a Maximum reflection width (in deg): 2.00 I/sigma threshold: 7.00 UB - matrix: -0.025103 -0.079492 -0.015655 ( 0.000005 0.000005 0.000005 ) 0.072543 -0.029352 0.032925 ( 0.000006 0.000006 0.000006 ) -0.036263 -0.003630 0.076656 ( 0.000004 0.000004 0.000004 ) M - matrix: 0.007208 -0.000002 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000002 0.007194 -0.000000 ( 0.000001 0.000001 0.000001 ) 0.000002 -0.000000 0.007205 ( 0.000001 0.000001 0.000001 ) unit cell: 8.3548(5) 8.3628(5) 8.3561(4) 89.998(4) 90.013(5) 89.983(5) V = 583.84(6) unit cell: 8.35790(13) 8.35790(13) 8.35790(13) 90.0 90.0 90.0 V = 583.837(15) Lattice type F used *** 3D peak analysis started - run 1 *** Run 1 Omega scan: (-107.000 - 2.000,109 frames, 7.500 sec, 1.000 deg) at th=-30.951, ka=-77.000,ph=0.000 (rot geo dd=52.800) HKL list info: 738 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -77.13 ph= 0.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_1_11.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_11.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_1_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_1_21.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_21.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_1_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_1_31.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_31.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_1_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_1_41.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_41.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_1_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_1_61.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_61.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_1_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_1_71.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_71.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_1_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_1_81.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_81.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_1_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_1_91.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_91.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_1_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=100, end=109, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_1_100.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_100.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_1_100.rpb 7 of 424 peaks identified as outliers and rejected 417 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_1" 417 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_1.tabbin file 417 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.73- 1.33 | 42 | 0.965 ( 0.148) | 1.294 ( 0.764) | 1.223 ( 0.769) | 1.33- 1.09 | 42 | 1.067 ( 0.112) | 1.090 ( 0.137) | 1.153 ( 0.526) | 1.09- 0.96 | 42 | 1.080 ( 0.142) | 1.075 ( 0.140) | 1.096 ( 0.446) | 0.96- 0.85 | 42 | 1.073 ( 0.115) | 1.052 ( 0.128) | 1.137 ( 0.439) | 0.85- 0.81 | 42 | 1.115 ( 0.096) | 1.048 ( 0.129) | 1.365 ( 0.502) | 0.81- 0.75 | 42 | 1.089 ( 0.090) | 1.021 ( 0.132) | 1.227 ( 0.526) | 0.74- 0.71 | 42 | 1.108 ( 0.079) | 0.969 ( 0.114) | 1.416 ( 0.470) | 0.71- 0.67 | 42 | 1.083 ( 0.070) | 0.892 ( 0.061) | 1.367 ( 0.463) | 0.67- 0.64 | 42 | 1.075 ( 0.058) | 0.876 ( 0.069) | 1.402 ( 0.565) | 0.64- 0.60 | 39 | 1.038 ( 0.083) | 0.832 ( 0.046) | 1.304 ( 0.554) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.73- 0.60 | 417 | 1.069 ( 0.111) | 1.016 ( 0.293) | 1.269 ( 0.545) | Optimal grid size for profile fitting: 9 x 9 Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_1" UB fit with 417 obs out of 417 (total:417,skipped:0) (100.00%) UB - matrix: -0.024701 -0.079520 -0.015430 ( 0.000014 0.000012 0.000014 ) 0.072546 -0.029067 0.033012 ( 0.000015 0.000013 0.000015 ) -0.036098 -0.003415 0.076495 ( 0.000015 0.000012 0.000015 ) M - matrix: 0.007176 -0.000021 0.000015 ( 0.000003 0.000002 0.000002 ) -0.000021 0.007180 0.000006 ( 0.000002 0.000002 0.000002 ) 0.000015 0.000006 0.007179 ( 0.000002 0.000002 0.000002 ) unit cell: 8.3731(14) 8.3709(12) 8.3712(14) 90.050(13) 90.117(14) 89.831(13) V = 586.74(17) OTKP changes: 417 1 1 1 OTKP changes: 417 1 1 1 OTKP changes: 417 1 1 1 No constraint UB - matrix: -0.024673 -0.079567 -0.015528 ( 0.000013 0.000011 0.000013 ) 0.072594 -0.028864 0.033067 ( 0.000013 0.000011 0.000013 ) -0.036249 -0.003553 0.076627 ( 0.000012 0.000010 0.000012 ) M - matrix: 0.007193 -0.000003 0.000006 ( 0.000002 0.000001 0.000002 ) -0.000003 0.007177 0.000009 ( 0.000001 0.000002 0.000001 ) 0.000006 0.000009 0.007206 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.024673 -0.079567 -0.015528 ( 0.000013 0.000011 0.000013 ) 0.072594 -0.028864 0.033067 ( 0.000013 0.000011 0.000013 ) -0.036249 -0.003553 0.076627 ( 0.000012 0.000010 0.000012 ) M - matrix: 0.007183 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007183 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007183 ( 0.000000 0.000000 0.000001 ) UB fit with 417 obs out of 417 (total:417,skipped:0) (100.00%) unit cell: 8.3635(12) 8.3727(11) 8.3556(12) 90.070(11) 90.047(12) 89.973(11) V = 585.10(14) unit cell: 8.3639(4) 8.3639(4) 8.3639(4) 90.0 90.0 90.0 V = 585.10(4) *** 3D peak analysis started - run 1 (2nd cycle) *** Run 1 Omega scan: (-107.000 - 2.000,109 frames, 7.500 sec, 1.000 deg) at th=-30.951, ka=-77.000,ph=0.000 (rot geo dd=52.800) HKL list info: 738 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.024673 -0.079567 -0.015528 ( 0.000013 0.000011 0.000013 ) 0.072594 -0.028864 0.033067 ( 0.000013 0.000011 0.000013 ) -0.036249 -0.003553 0.076627 ( 0.000012 0.000010 0.000012 ) M - matrix: 0.007193 -0.000003 0.000006 ( 0.000002 0.000001 0.000002 ) -0.000003 0.007177 0.000009 ( 0.000001 0.000002 0.000001 ) 0.000006 0.000009 0.007206 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.024673 -0.079567 -0.015528 ( 0.000013 0.000011 0.000013 ) 0.072594 -0.028864 0.033067 ( 0.000013 0.000011 0.000013 ) -0.036249 -0.003553 0.076627 ( 0.000012 0.000010 0.000012 ) M - matrix: 0.007183 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007183 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007183 ( 0.000000 0.000000 0.000001 ) UB fit with 417 obs out of 417 (total:417,skipped:0) (100.00%) unit cell: 8.3635(12) 8.3727(11) 8.3556(12) 90.070(11) 90.047(12) 89.973(11) V = 585.10(14) unit cell: 8.3639(4) 8.3639(4) 8.3639(4) 90.0 90.0 90.0 V = 585.10(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 417 obs out of 417 (total:417,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -77.13 ph= 0.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_11.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_11.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_21.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_21.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_31.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_31.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_41.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_41.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_61.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_61.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_71.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_71.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_81.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_81.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_91.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_91.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=100, end=109, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_100.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_100.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_100.rpb 6 of 431 peaks identified as outliers and rejected 425 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_1" 425 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_1.tabbin file 425 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.76- 1.37 | 43 | 0.958 ( 0.140) | 1.268 ( 0.646) | 1.138 ( 0.697) | 1.36- 1.12 | 43 | 1.060 ( 0.111) | 1.132 ( 0.343) | 1.151 ( 0.459) | 1.12- 0.96 | 43 | 1.091 ( 0.137) | 1.084 ( 0.140) | 1.146 ( 0.502) | 0.96- 0.88 | 43 | 1.067 ( 0.118) | 1.047 ( 0.135) | 1.134 ( 0.410) | 0.87- 0.82 | 43 | 1.095 ( 0.105) | 1.041 ( 0.141) | 1.321 ( 0.463) | 0.81- 0.75 | 43 | 1.105 ( 0.088) | 1.019 ( 0.120) | 1.262 ( 0.543) | 0.75- 0.71 | 43 | 1.098 ( 0.082) | 0.950 ( 0.100) | 1.412 ( 0.472) | 0.71- 0.67 | 43 | 1.089 ( 0.073) | 0.912 ( 0.113) | 1.368 ( 0.470) | 0.67- 0.64 | 43 | 1.069 ( 0.061) | 0.870 ( 0.056) | 1.363 ( 0.536) | 0.64- 0.60 | 38 | 1.027 ( 0.077) | 0.830 ( 0.044) | 1.252 ( 0.542) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.76- 0.60 | 425 | 1.066 ( 0.111) | 1.017 ( 0.282) | 1.255 ( 0.525) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 2 *** Run 2 Omega scan: (-103.000 - -4.000,99 frames, 7.500 sec, 1.000 deg) at th=-30.951, ka=-50.000,ph=99.000 (rot geo dd=52.800) HKL list info: 672 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -50.13 ph= 99.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_2_11.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_11.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_2_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_2_21.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_21.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_2_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_2_31.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_31.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_2_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_2_41.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_41.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_2_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_2_61.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_61.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_2_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_2_71.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_71.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_2_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_2_81.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_81.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_2_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=91, end=100, - Adjusted required frames (end): #=10, start=90, end=99, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_2_90.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_90.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_2_90.rpb 2 of 392 peaks identified as outliers and rejected 390 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_2" 390 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_2.tabbin file 390 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_2.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.71- 1.33 | 39 | 0.984 ( 0.140) | 1.226 ( 0.618) | 1.189 ( 0.981) | 1.33- 1.11 | 39 | 1.022 ( 0.085) | 1.102 ( 0.115) | 1.065 ( 0.503) | 1.09- 0.97 | 39 | 1.032 ( 0.085) | 1.176 ( 0.385) | 1.028 ( 0.372) | 0.97- 0.88 | 39 | 1.006 ( 0.100) | 1.061 ( 0.138) | 1.146 ( 0.486) | 0.88- 0.82 | 39 | 1.011 ( 0.085) | 1.057 ( 0.145) | 1.061 ( 0.322) | 0.82- 0.75 | 39 | 0.982 ( 0.077) | 1.017 ( 0.118) | 1.108 ( 0.361) | 0.75- 0.71 | 39 | 0.992 ( 0.056) | 1.013 ( 0.150) | 1.186 ( 0.793) | 0.71- 0.68 | 39 | 0.965 ( 0.045) | 0.908 ( 0.085) | 1.139 ( 0.452) | 0.67- 0.64 | 39 | 0.945 ( 0.035) | 0.878 ( 0.070) | 1.084 ( 0.419) | 0.64- 0.60 | 39 | 0.913 ( 0.035) | 0.852 ( 0.051) | 1.373 ( 0.473) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.71- 0.60 | 390 | 0.985 ( 0.087) | 1.029 ( 0.277) | 1.138 ( 0.561) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_2" UB fit with 390 obs out of 390 (total:390,skipped:0) (100.00%) UB - matrix: -0.024969 -0.079591 -0.015590 ( 0.000013 0.000015 0.000011 ) 0.072376 -0.029188 0.032909 ( 0.000018 0.000020 0.000015 ) -0.036371 -0.003751 0.076389 ( 0.000013 0.000015 0.000011 ) M - matrix: 0.007185 0.000011 -0.000007 ( 0.000003 0.000002 0.000002 ) 0.000011 0.007201 -0.000006 ( 0.000002 0.000003 0.000002 ) -0.000007 -0.000006 0.007161 ( 0.000002 0.000002 0.000002 ) unit cell: 8.3681(16) 8.3587(15) 8.3817(12) 89.950(13) 89.942(14) 90.090(15) V = 586.27(18) OTKP changes: 390 1 1 1 OTKP changes: 390 1 1 1 OTKP changes: 390 1 1 1 No constraint UB - matrix: -0.024877 -0.079593 -0.015610 ( 0.000013 0.000014 0.000010 ) 0.072520 -0.029218 0.032872 ( 0.000017 0.000019 0.000014 ) -0.036267 -0.003717 0.076587 ( 0.000011 0.000012 0.000009 ) M - matrix: 0.007193 -0.000004 -0.000005 ( 0.000003 0.000002 0.000001 ) -0.000004 0.007203 -0.000003 ( 0.000002 0.000003 0.000001 ) -0.000005 -0.000003 0.007190 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.024877 -0.079593 -0.015610 ( 0.000013 0.000014 0.000010 ) 0.072520 -0.029218 0.032872 ( 0.000017 0.000019 0.000014 ) -0.036267 -0.003717 0.076587 ( 0.000011 0.000012 0.000009 ) M - matrix: 0.007189 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007189 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007189 ( 0.000000 0.000000 0.000001 ) UB fit with 390 obs out of 390 (total:390,skipped:0) (100.00%) unit cell: 8.3630(15) 8.3577(14) 8.3651(11) 89.979(12) 89.957(12) 89.968(14) V = 584.69(16) unit cell: 8.3619(4) 8.3619(4) 8.3619(4) 90.0 90.0 90.0 V = 584.69(5) *** 3D peak analysis started - run 2 (2nd cycle) *** Run 2 Omega scan: (-103.000 - -4.000,99 frames, 7.500 sec, 1.000 deg) at th=-30.951, ka=-50.000,ph=99.000 (rot geo dd=52.800) HKL list info: 672 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.024877 -0.079593 -0.015610 ( 0.000013 0.000014 0.000010 ) 0.072520 -0.029218 0.032872 ( 0.000017 0.000019 0.000014 ) -0.036267 -0.003717 0.076587 ( 0.000011 0.000012 0.000009 ) M - matrix: 0.007193 -0.000004 -0.000005 ( 0.000003 0.000002 0.000001 ) -0.000004 0.007203 -0.000003 ( 0.000002 0.000003 0.000001 ) -0.000005 -0.000003 0.007190 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.024877 -0.079593 -0.015610 ( 0.000013 0.000014 0.000010 ) 0.072520 -0.029218 0.032872 ( 0.000017 0.000019 0.000014 ) -0.036267 -0.003717 0.076587 ( 0.000011 0.000012 0.000009 ) M - matrix: 0.007189 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007189 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007189 ( 0.000000 0.000000 0.000001 ) UB fit with 390 obs out of 390 (total:390,skipped:0) (100.00%) unit cell: 8.3630(15) 8.3577(14) 8.3651(11) 89.979(12) 89.957(12) 89.968(14) V = 584.69(16) unit cell: 8.3619(4) 8.3619(4) 8.3619(4) 90.0 90.0 90.0 V = 584.69(5) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 390 obs out of 390 (total:390,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -50.13 ph= 99.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_11.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_11.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_21.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_21.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_31.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_31.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_41.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_41.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_61.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_61.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_71.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_71.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_81.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_81.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=91, end=100, - Adjusted required frames (end): #=10, start=90, end=99, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_90.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_90.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_90.rpb 1 of 390 peaks identified as outliers and rejected 389 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_2" 389 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_2.tabbin file 389 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_2.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.75- 1.32 | 39 | 0.985 ( 0.139) | 1.312 ( 0.735) | 1.239 ( 1.026) | 1.32- 1.09 | 39 | 1.036 ( 0.077) | 1.111 ( 0.098) | 1.108 ( 0.488) | 1.09- 0.96 | 39 | 1.020 ( 0.088) | 1.081 ( 0.124) | 1.099 ( 0.463) | 0.96- 0.88 | 39 | 1.011 ( 0.090) | 1.061 ( 0.136) | 1.112 ( 0.434) | 0.88- 0.82 | 39 | 1.001 ( 0.088) | 1.033 ( 0.150) | 1.059 ( 0.296) | 0.81- 0.75 | 39 | 0.996 ( 0.070) | 1.061 ( 0.129) | 1.093 ( 0.374) | 0.75- 0.71 | 39 | 0.982 ( 0.059) | 1.003 ( 0.173) | 1.156 ( 0.516) | 0.71- 0.67 | 39 | 0.968 ( 0.045) | 0.899 ( 0.076) | 1.191 ( 0.450) | 0.67- 0.64 | 39 | 0.935 ( 0.033) | 0.871 ( 0.071) | 1.115 ( 0.466) | 0.64- 0.60 | 38 | 0.912 ( 0.034) | 0.850 ( 0.050) | 1.316 ( 0.458) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.75- 0.60 | 389 | 0.985 ( 0.086) | 1.029 ( 0.289) | 1.148 ( 0.536) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 3 *** Run 3 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=150.000 (rot geo dd=52.800) HKL list info: 732 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 150.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_3_11.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_11.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_3_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_3_21.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_21.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_3_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_3_31.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_31.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_3_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_3_41.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_41.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_3_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_3_61.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_61.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_3_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_3_71.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_71.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_3_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_3_81.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_81.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_3_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_3_91.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_91.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_3_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=99, end=108, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_3_99.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_99.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_3_99.rpb 6 of 463 peaks identified as outliers and rejected 457 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_3" 457 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_3.tabbin file 457 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_3.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.77- 1.47 | 46 | 1.025 ( 0.228) | 1.182 ( 0.607) | 1.087 ( 0.583) | 1.41- 1.17 | 46 | 1.032 ( 0.110) | 1.183 ( 0.469) | 0.962 ( 0.381) | 1.17- 1.02 | 46 | 1.016 ( 0.088) | 1.026 ( 0.123) | 1.008 ( 0.433) | 1.02- 0.92 | 46 | 0.994 ( 0.083) | 0.997 ( 0.110) | 1.010 ( 0.389) | 0.92- 0.84 | 46 | 1.019 ( 0.079) | 0.997 ( 0.120) | 1.089 ( 0.412) | 0.84- 0.77 | 46 | 0.989 ( 0.087) | 0.962 ( 0.113) | 1.050 ( 0.383) | 0.76- 0.72 | 46 | 0.996 ( 0.049) | 0.947 ( 0.086) | 1.142 ( 0.436) | 0.72- 0.68 | 46 | 0.968 ( 0.049) | 0.879 ( 0.061) | 1.255 ( 0.476) | 0.68- 0.64 | 46 | 0.935 ( 0.039) | 0.844 ( 0.038) | 1.226 ( 0.462) | 0.64- 0.60 | 43 | 0.914 ( 0.041) | 0.833 ( 0.037) | 1.306 ( 0.577) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.77- 0.60 | 457 | 0.989 ( 0.107) | 0.986 ( 0.282) | 1.112 ( 0.471) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_3" UB fit with 455 obs out of 457 (total:457,skipped:0) (99.56%) UB - matrix: -0.024988 -0.079686 -0.015493 ( 0.000017 0.000015 0.000013 ) 0.072580 -0.029197 0.033147 ( 0.000013 0.000012 0.000010 ) -0.036248 -0.003663 0.076578 ( 0.000014 0.000012 0.000010 ) M - matrix: 0.007206 0.000005 0.000017 ( 0.000002 0.000002 0.000001 ) 0.000005 0.007216 -0.000014 ( 0.000002 0.000002 0.000001 ) 0.000017 -0.000014 0.007203 ( 0.000001 0.000001 0.000002 ) unit cell: 8.3557(13) 8.3501(15) 8.3575(11) 89.891(12) 90.137(11) 90.039(13) V = 583.11(16) OTKP changes: 455 1 1 1 OTKP changes: 455 1 1 1 OTKP changes: 455 1 1 1 No constraint UB - matrix: -0.025038 -0.079534 -0.015501 ( 0.000016 0.000014 0.000012 ) 0.072491 -0.029305 0.032969 ( 0.000010 0.000009 0.000008 ) -0.036301 -0.003582 0.076566 ( 0.000013 0.000012 0.000010 ) M - matrix: 0.007200 -0.000003 -0.000001 ( 0.000002 0.000002 0.000001 ) -0.000003 0.007197 -0.000008 ( 0.000002 0.000002 0.000001 ) -0.000001 -0.000008 0.007190 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025038 -0.079534 -0.015501 ( 0.000016 0.000014 0.000012 ) 0.072491 -0.029305 0.032969 ( 0.000010 0.000009 0.000008 ) -0.036301 -0.003582 0.076566 ( 0.000013 0.000012 0.000010 ) M - matrix: 0.007190 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007190 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007190 ( 0.000000 0.000000 0.000001 ) UB fit with 456 obs out of 457 (total:457,skipped:0) (99.78%) unit cell: 8.3594(10) 8.3607(14) 8.3652(11) 89.940(12) 89.989(10) 89.977(12) V = 584.65(14) unit cell: 8.3618(3) 8.3618(3) 8.3618(3) 90.0 90.0 90.0 V = 584.65(3) *** 3D peak analysis started - run 3 (2nd cycle) *** Run 3 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=150.000 (rot geo dd=52.800) HKL list info: 734 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025038 -0.079534 -0.015501 ( 0.000016 0.000014 0.000012 ) 0.072491 -0.029305 0.032969 ( 0.000010 0.000009 0.000008 ) -0.036301 -0.003582 0.076566 ( 0.000013 0.000012 0.000010 ) M - matrix: 0.007200 -0.000003 -0.000001 ( 0.000002 0.000002 0.000001 ) -0.000003 0.007197 -0.000008 ( 0.000002 0.000002 0.000001 ) -0.000001 -0.000008 0.007190 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025038 -0.079534 -0.015501 ( 0.000016 0.000014 0.000012 ) 0.072491 -0.029305 0.032969 ( 0.000010 0.000009 0.000008 ) -0.036301 -0.003582 0.076566 ( 0.000013 0.000012 0.000010 ) M - matrix: 0.007190 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007190 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007190 ( 0.000000 0.000000 0.000001 ) UB fit with 456 obs out of 457 (total:457,skipped:0) (99.78%) unit cell: 8.3594(10) 8.3607(14) 8.3652(11) 89.940(12) 89.989(10) 89.977(12) V = 584.65(14) unit cell: 8.3618(3) 8.3618(3) 8.3618(3) 90.0 90.0 90.0 V = 584.65(3) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 456 obs out of 457 (total:457,skipped:0) (99.78%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 150.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_11.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_11.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_21.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_21.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_31.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_31.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_41.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_41.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_61.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_61.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_71.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_71.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_81.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_81.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_91.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_91.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=99, end=108, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_99.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_99.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_99.rpb 7 of 461 peaks identified as outliers and rejected 454 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_3" 454 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_3.tabbin file 454 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_3.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.83- 1.47 | 45 | 0.991 ( 0.138) | 1.115 ( 0.486) | 1.087 ( 0.596) | 1.41- 1.17 | 45 | 1.026 ( 0.124) | 1.172 ( 0.491) | 0.977 ( 0.483) | 1.17- 1.04 | 45 | 1.015 ( 0.088) | 1.103 ( 0.429) | 0.986 ( 0.428) | 1.02- 0.92 | 45 | 1.007 ( 0.078) | 1.013 ( 0.101) | 1.048 ( 0.423) | 0.92- 0.84 | 45 | 1.014 ( 0.084) | 0.999 ( 0.109) | 1.112 ( 0.417) | 0.84- 0.78 | 45 | 0.997 ( 0.078) | 0.953 ( 0.113) | 1.077 ( 0.360) | 0.78- 0.73 | 45 | 0.993 ( 0.060) | 0.951 ( 0.087) | 1.122 ( 0.453) | 0.73- 0.68 | 45 | 0.968 ( 0.048) | 0.882 ( 0.061) | 1.250 ( 0.473) | 0.68- 0.64 | 45 | 0.939 ( 0.039) | 0.845 ( 0.039) | 1.215 ( 0.454) | 0.64- 0.60 | 49 | 0.913 ( 0.044) | 0.831 ( 0.035) | 1.289 ( 0.557) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.83- 0.60 | 454 | 0.986 ( 0.091) | 0.985 ( 0.288) | 1.118 ( 0.481) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 4 *** Run 4 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=-90.000 (rot geo dd=52.800) HKL list info: 728 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= -90.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_4_11.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_11.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_4_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_4_21.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_21.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_4_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_4_31.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_31.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_4_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_4_41.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_41.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_4_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_4_61.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_61.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_4_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_4_71.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_71.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_4_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_4_81.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_81.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_4_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_4_91.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_91.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_4_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=99, end=108, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_4_99.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_99.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_4_99.rpb 10 of 464 peaks identified as outliers and rejected 454 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_4" 454 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_4.tabbin file 454 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_4.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.81- 1.41 | 45 | 1.031 ( 0.156) | 1.118 ( 0.435) | 1.129 ( 0.860) | 1.40- 1.14 | 45 | 1.062 ( 0.092) | 1.243 ( 0.514) | 1.167 ( 0.716) | 1.12- 0.98 | 45 | 1.015 ( 0.114) | 1.092 ( 0.370) | 1.000 ( 0.455) | 0.98- 0.91 | 45 | 1.044 ( 0.082) | 1.055 ( 0.119) | 1.074 ( 0.415) | 0.91- 0.82 | 45 | 1.020 ( 0.097) | 0.988 ( 0.124) | 1.169 ( 0.472) | 0.82- 0.76 | 45 | 1.046 ( 0.079) | 0.998 ( 0.129) | 1.122 ( 0.464) | 0.76- 0.72 | 45 | 1.029 ( 0.057) | 0.952 ( 0.122) | 1.313 ( 0.521) | 0.72- 0.68 | 45 | 1.013 ( 0.041) | 0.910 ( 0.096) | 1.253 ( 0.476) | 0.68- 0.64 | 45 | 0.984 ( 0.042) | 0.869 ( 0.071) | 1.263 ( 0.520) | 0.64- 0.60 | 49 | 0.960 ( 0.048) | 0.829 ( 0.037) | 1.342 ( 0.517) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.81- 0.60 | 454 | 1.020 ( 0.092) | 1.004 ( 0.283) | 1.185 ( 0.566) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_4" UB fit with 453 obs out of 454 (total:454,skipped:0) (99.78%) UB - matrix: -0.024947 -0.079631 -0.015774 ( 0.000009 0.000014 0.000014 ) 0.072595 -0.029328 0.032965 ( 0.000011 0.000018 0.000018 ) -0.036208 -0.003624 0.076591 ( 0.000008 0.000014 0.000013 ) M - matrix: 0.007203 -0.000011 0.000013 ( 0.000002 0.000002 0.000002 ) -0.000011 0.007214 0.000012 ( 0.000002 0.000002 0.000002 ) 0.000013 0.000012 0.007202 ( 0.000002 0.000002 0.000002 ) unit cell: 8.3572(13) 8.3509(14) 8.3582(13) 90.093(13) 90.107(13) 89.910(13) V = 583.32(16) OTKP changes: 453 1 1 1 OTKP changes: 453 1 1 1 OTKP changes: 453 1 1 1 No constraint UB - matrix: -0.025098 -0.079499 -0.015710 ( 0.000008 0.000014 0.000013 ) 0.072376 -0.029402 0.032937 ( 0.000009 0.000014 0.000014 ) -0.036251 -0.003719 0.076573 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007182 0.000002 0.000002 ( 0.000001 0.000001 0.000001 ) 0.000002 0.007198 -0.000004 ( 0.000001 0.000002 0.000002 ) 0.000002 -0.000004 0.007195 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.025098 -0.079499 -0.015710 ( 0.000008 0.000014 0.000013 ) 0.072376 -0.029402 0.032937 ( 0.000009 0.000014 0.000014 ) -0.036251 -0.003719 0.076573 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007186 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007186 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007186 ( 0.000000 0.000000 0.000001 ) UB fit with 454 obs out of 454 (total:454,skipped:0) (100.00%) unit cell: 8.3694(11) 8.3601(13) 8.3620(12) 89.966(12) 90.018(11) 90.017(12) V = 585.08(14) unit cell: 8.3638(4) 8.3638(4) 8.3638(4) 90.0 90.0 90.0 V = 585.08(5) *** 3D peak analysis started - run 4 (2nd cycle) *** Run 4 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=-90.000 (rot geo dd=52.800) HKL list info: 729 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025098 -0.079499 -0.015710 ( 0.000008 0.000014 0.000013 ) 0.072376 -0.029402 0.032937 ( 0.000009 0.000014 0.000014 ) -0.036251 -0.003719 0.076573 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007182 0.000002 0.000002 ( 0.000001 0.000001 0.000001 ) 0.000002 0.007198 -0.000004 ( 0.000001 0.000002 0.000002 ) 0.000002 -0.000004 0.007195 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.025098 -0.079499 -0.015710 ( 0.000008 0.000014 0.000013 ) 0.072376 -0.029402 0.032937 ( 0.000009 0.000014 0.000014 ) -0.036251 -0.003719 0.076573 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007186 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007186 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007186 ( 0.000000 0.000000 0.000001 ) UB fit with 454 obs out of 454 (total:454,skipped:0) (100.00%) unit cell: 8.3694(11) 8.3601(13) 8.3620(12) 89.966(12) 90.018(11) 90.017(12) V = 585.08(14) unit cell: 8.3638(4) 8.3638(4) 8.3638(4) 90.0 90.0 90.0 V = 585.08(5) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 454 obs out of 454 (total:454,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= -90.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_11.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_11.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_21.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_21.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_31.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_31.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_41.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_41.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_61.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_61.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_71.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_71.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_81.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_81.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_91.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_91.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=99, end=108, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_99.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_99.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_99.rpb 10 of 465 peaks identified as outliers and rejected 455 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_4" 455 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_4.tabbin file 455 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_4.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.84- 1.41 | 46 | 1.034 ( 0.153) | 1.141 ( 0.509) | 1.110 ( 0.788) | 1.41- 1.12 | 46 | 1.058 ( 0.095) | 1.238 ( 0.512) | 1.069 ( 0.593) | 1.12- 0.98 | 46 | 1.014 ( 0.112) | 1.074 ( 0.230) | 1.011 ( 0.413) | 0.98- 0.92 | 46 | 1.029 ( 0.087) | 1.037 ( 0.125) | 1.071 ( 0.406) | 0.91- 0.82 | 46 | 1.037 ( 0.094) | 1.009 ( 0.129) | 1.162 ( 0.480) | 0.82- 0.76 | 46 | 1.043 ( 0.077) | 0.986 ( 0.116) | 1.128 ( 0.479) | 0.76- 0.72 | 46 | 1.027 ( 0.055) | 0.952 ( 0.127) | 1.283 ( 0.501) | 0.72- 0.67 | 46 | 1.008 ( 0.041) | 0.907 ( 0.087) | 1.218 ( 0.484) | 0.67- 0.64 | 46 | 0.975 ( 0.042) | 0.850 ( 0.047) | 1.291 ( 0.535) | 0.64- 0.60 | 41 | 0.963 ( 0.050) | 0.830 ( 0.038) | 1.345 ( 0.516) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.84- 0.60 | 455 | 1.019 ( 0.092) | 1.004 ( 0.283) | 1.167 ( 0.540) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 5 *** Run 5 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=-120.000 (rot geo dd=52.800) HKL list info: 695 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= -120.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_5_11.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_11.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_5_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_5_21.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_21.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_5_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_5_31.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_31.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_5_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_5_41.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_41.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_5_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_5_61.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_61.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_5_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_5_71.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_71.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_5_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_5_81.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_81.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_5_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_5_91.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_91.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_5_91.rpb 2 of 432 peaks identified as outliers and rejected 430 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_5" 430 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_5.tabbin file 430 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_5.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.86- 1.60 | 43 | 0.963 ( 0.128) | 1.134 ( 0.596) | 1.084 ( 0.643) | 1.48- 1.17 | 43 | 1.005 ( 0.088) | 1.140 ( 0.532) | 0.938 ( 0.430) | 1.17- 1.04 | 43 | 1.025 ( 0.088) | 1.043 ( 0.185) | 0.970 ( 0.399) | 1.02- 0.92 | 43 | 0.990 ( 0.085) | 1.007 ( 0.125) | 0.954 ( 0.361) | 0.92- 0.84 | 43 | 1.020 ( 0.063) | 0.989 ( 0.092) | 1.235 ( 0.489) | 0.84- 0.78 | 43 | 1.007 ( 0.082) | 0.977 ( 0.123) | 1.142 ( 0.483) | 0.78- 0.72 | 43 | 0.971 ( 0.051) | 0.929 ( 0.075) | 1.240 ( 0.458) | 0.72- 0.68 | 44 | 0.963 ( 0.047) | 0.891 ( 0.071) | 1.273 ( 0.467) | 0.68- 0.64 | 43 | 0.929 ( 0.034) | 0.859 ( 0.056) | 1.315 ( 0.537) | 0.64- 0.61 | 42 | 0.895 ( 0.031) | 0.830 ( 0.029) | 1.349 ( 0.515) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.86- 0.61 | 430 | 0.977 ( 0.085) | 0.980 ( 0.288) | 1.150 ( 0.506) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_5" UB fit with 430 obs out of 430 (total:430,skipped:0) (100.00%) UB - matrix: -0.025187 -0.079598 -0.015800 ( 0.000011 0.000016 0.000017 ) 0.072428 -0.029423 0.032805 ( 0.000009 0.000013 0.000014 ) -0.036423 -0.003650 0.076652 ( 0.000010 0.000015 0.000016 ) M - matrix: 0.007207 0.000007 -0.000018 ( 0.000002 0.000001 0.000001 ) 0.000007 0.007215 0.000013 ( 0.000001 0.000003 0.000002 ) -0.000018 0.000013 0.007201 ( 0.000001 0.000002 0.000003 ) unit cell: 8.3552(11) 8.3506(15) 8.3585(14) 90.101(14) 89.857(12) 90.054(13) V = 583.18(16) OTKP changes: 430 1 1 1 OTKP changes: 430 1 1 1 OTKP changes: 430 1 1 1 No constraint UB - matrix: -0.025259 -0.079437 -0.015711 ( 0.000010 0.000015 0.000016 ) 0.072418 -0.029432 0.032814 ( 0.000008 0.000012 0.000013 ) -0.036190 -0.003628 0.076666 ( 0.000007 0.000010 0.000011 ) M - matrix: 0.007192 0.000006 -0.000001 ( 0.000001 0.000001 0.000001 ) 0.000006 0.007190 0.000004 ( 0.000001 0.000003 0.000002 ) -0.000001 0.000004 0.007201 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.025259 -0.079437 -0.015711 ( 0.000010 0.000015 0.000016 ) 0.072418 -0.029432 0.032814 ( 0.000008 0.000012 0.000013 ) -0.036190 -0.003628 0.076666 ( 0.000007 0.000010 0.000011 ) M - matrix: 0.007190 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007190 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007190 ( 0.000000 0.000000 0.000001 ) UB fit with 430 obs out of 430 (total:430,skipped:0) (100.00%) unit cell: 8.3637(10) 8.3652(14) 8.3584(10) 90.033(12) 89.989(10) 90.051(12) V = 584.79(14) unit cell: 8.3624(3) 8.3624(3) 8.3624(3) 90.0 90.0 90.0 V = 584.79(4) *** 3D peak analysis started - run 5 (2nd cycle) *** Run 5 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=-120.000 (rot geo dd=52.800) HKL list info: 695 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025259 -0.079437 -0.015711 ( 0.000010 0.000015 0.000016 ) 0.072418 -0.029432 0.032814 ( 0.000008 0.000012 0.000013 ) -0.036190 -0.003628 0.076666 ( 0.000007 0.000010 0.000011 ) M - matrix: 0.007192 0.000006 -0.000001 ( 0.000001 0.000001 0.000001 ) 0.000006 0.007190 0.000004 ( 0.000001 0.000003 0.000002 ) -0.000001 0.000004 0.007201 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.025259 -0.079437 -0.015711 ( 0.000010 0.000015 0.000016 ) 0.072418 -0.029432 0.032814 ( 0.000008 0.000012 0.000013 ) -0.036190 -0.003628 0.076666 ( 0.000007 0.000010 0.000011 ) M - matrix: 0.007190 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007190 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007190 ( 0.000000 0.000000 0.000001 ) UB fit with 430 obs out of 430 (total:430,skipped:0) (100.00%) unit cell: 8.3637(10) 8.3652(14) 8.3584(10) 90.033(12) 89.989(10) 90.051(12) V = 584.79(14) unit cell: 8.3624(3) 8.3624(3) 8.3624(3) 90.0 90.0 90.0 V = 584.79(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 430 obs out of 430 (total:430,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= -120.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_11.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_11.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_21.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_21.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_31.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_31.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_41.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_41.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_61.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_61.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_71.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_71.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_81.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_81.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_91.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_91.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_91.rpb 2 of 431 peaks identified as outliers and rejected 429 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_5" 429 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_5.tabbin file 429 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_5.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.83- 1.60 | 43 | 0.993 ( 0.202) | 1.234 ( 0.742) | 1.185 ( 0.830) | 1.60- 1.17 | 43 | 1.019 ( 0.089) | 1.077 ( 0.235) | 0.961 ( 0.354) | 1.17- 1.02 | 43 | 1.007 ( 0.087) | 1.051 ( 0.129) | 0.936 ( 0.397) | 1.02- 0.92 | 43 | 0.996 ( 0.087) | 1.008 ( 0.123) | 0.957 ( 0.362) | 0.92- 0.84 | 43 | 1.009 ( 0.069) | 0.978 ( 0.101) | 1.233 ( 0.484) | 0.84- 0.78 | 43 | 1.004 ( 0.083) | 0.974 ( 0.121) | 1.162 ( 0.536) | 0.76- 0.72 | 43 | 0.975 ( 0.052) | 0.933 ( 0.073) | 1.216 ( 0.456) | 0.72- 0.68 | 43 | 0.964 ( 0.044) | 0.893 ( 0.073) | 1.286 ( 0.472) | 0.68- 0.64 | 43 | 0.928 ( 0.034) | 0.859 ( 0.056) | 1.350 ( 0.574) | 0.64- 0.61 | 42 | 0.896 ( 0.031) | 0.831 ( 0.029) | 1.332 ( 0.503) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.83- 0.61 | 429 | 0.979 ( 0.098) | 0.984 ( 0.284) | 1.162 ( 0.535) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 6 *** Run 6 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=30.000 (rot geo dd=52.800) HKL list info: 740 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 30.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_6_11.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_11.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_6_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_6_21.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_21.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_6_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_6_31.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_31.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_6_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_6_41.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_41.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_6_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_6_61.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_61.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_6_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_6_71.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_71.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_6_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_6_81.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_81.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_6_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_6_91.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_91.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_6_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=99, end=108, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_6_99.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_99.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_6_99.rpb 6 of 462 peaks identified as outliers and rejected 456 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_6" 456 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_6.tabbin file 456 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_6.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.82- 1.41 | 46 | 1.020 ( 0.139) | 1.266 ( 0.638) | 1.260 ( 0.941) | 1.41- 1.17 | 46 | 1.002 ( 0.087) | 1.124 ( 0.382) | 1.049 ( 0.552) | 1.17- 1.02 | 46 | 1.012 ( 0.090) | 1.070 ( 0.115) | 0.922 ( 0.366) | 1.02- 0.92 | 46 | 0.998 ( 0.091) | 1.043 ( 0.175) | 0.991 ( 0.435) | 0.92- 0.84 | 46 | 1.012 ( 0.076) | 1.020 ( 0.109) | 1.099 ( 0.379) | 0.84- 0.76 | 46 | 0.987 ( 0.074) | 0.978 ( 0.119) | 1.092 ( 0.423) | 0.76- 0.72 | 46 | 0.974 ( 0.067) | 0.917 ( 0.089) | 1.179 ( 0.441) | 0.72- 0.68 | 46 | 0.959 ( 0.042) | 0.901 ( 0.073) | 1.259 ( 0.437) | 0.68- 0.64 | 46 | 0.930 ( 0.038) | 0.852 ( 0.058) | 1.216 ( 0.423) | 0.64- 0.60 | 42 | 0.909 ( 0.040) | 0.836 ( 0.061) | 1.330 ( 0.551) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.82- 0.60 | 456 | 0.981 ( 0.087) | 1.002 ( 0.284) | 1.138 ( 0.534) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_6" UB fit with 454 obs out of 456 (total:456,skipped:0) (99.56%) UB - matrix: -0.025280 -0.079621 -0.015559 ( 0.000015 0.000011 0.000014 ) 0.072577 -0.029431 0.032782 ( 0.000015 0.000011 0.000014 ) -0.036187 -0.003537 0.076620 ( 0.000013 0.000010 0.000013 ) M - matrix: 0.007216 0.000005 -0.000000 ( 0.000002 0.000002 0.000002 ) 0.000005 0.007218 0.000003 ( 0.000002 0.000002 0.000001 ) -0.000000 0.000003 0.007187 ( 0.000002 0.000001 0.000002 ) unit cell: 8.3499(14) 8.3486(12) 8.3665(13) 90.024(12) 89.999(13) 90.038(12) V = 583.23(15) OTKP changes: 454 1 1 1 OTKP changes: 454 1 1 1 OTKP changes: 454 1 1 1 No constraint UB - matrix: -0.025319 -0.079409 -0.015710 ( 0.000010 0.000008 0.000009 ) 0.072428 -0.029512 0.032775 ( 0.000015 0.000011 0.000014 ) -0.036092 -0.003539 0.076672 ( 0.000012 0.000009 0.000012 ) M - matrix: 0.007190 0.000001 0.000004 ( 0.000002 0.000001 0.000002 ) 0.000001 0.007189 0.000009 ( 0.000001 0.000001 0.000001 ) 0.000004 0.000009 0.007200 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.025319 -0.079409 -0.015710 ( 0.000010 0.000008 0.000009 ) 0.072428 -0.029512 0.032775 ( 0.000015 0.000011 0.000014 ) -0.036092 -0.003539 0.076672 ( 0.000012 0.000009 0.000012 ) M - matrix: 0.007187 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007187 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007187 ( 0.000000 0.000000 0.000001 ) UB fit with 455 obs out of 456 (total:456,skipped:0) (99.78%) unit cell: 8.3653(13) 8.3654(8) 8.3594(12) 90.071(10) 90.034(12) 90.006(10) V = 584.98(14) unit cell: 8.3634(3) 8.3634(3) 8.3634(3) 90.0 90.0 90.0 V = 584.98(4) *** 3D peak analysis started - run 6 (2nd cycle) *** Run 6 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=30.000 (rot geo dd=52.800) HKL list info: 738 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025319 -0.079409 -0.015710 ( 0.000010 0.000008 0.000009 ) 0.072428 -0.029512 0.032775 ( 0.000015 0.000011 0.000014 ) -0.036092 -0.003539 0.076672 ( 0.000012 0.000009 0.000012 ) M - matrix: 0.007190 0.000001 0.000004 ( 0.000002 0.000001 0.000002 ) 0.000001 0.007189 0.000009 ( 0.000001 0.000001 0.000001 ) 0.000004 0.000009 0.007200 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.025319 -0.079409 -0.015710 ( 0.000010 0.000008 0.000009 ) 0.072428 -0.029512 0.032775 ( 0.000015 0.000011 0.000014 ) -0.036092 -0.003539 0.076672 ( 0.000012 0.000009 0.000012 ) M - matrix: 0.007187 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007187 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007187 ( 0.000000 0.000000 0.000001 ) UB fit with 455 obs out of 456 (total:456,skipped:0) (99.78%) unit cell: 8.3653(13) 8.3654(8) 8.3594(12) 90.071(10) 90.034(12) 90.006(10) V = 584.98(14) unit cell: 8.3634(3) 8.3634(3) 8.3634(3) 90.0 90.0 90.0 V = 584.98(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 455 obs out of 456 (total:456,skipped:0) (99.78%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 30.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_11.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_11.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_21.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_21.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_31.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_31.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_41.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_41.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_61.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_61.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_71.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_71.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_81.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_81.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_91.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_91.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=99, end=108, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_99.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_99.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_99.rpb 6 of 466 peaks identified as outliers and rejected 460 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_6" 460 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_6.tabbin file 460 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_6.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.84- 1.47 | 46 | 1.014 ( 0.161) | 1.224 ( 0.621) | 1.152 ( 0.794) | 1.41- 1.17 | 46 | 1.023 ( 0.104) | 1.169 ( 0.431) | 1.027 ( 0.519) | 1.17- 1.02 | 46 | 1.000 ( 0.093) | 1.051 ( 0.127) | 0.958 ( 0.363) | 1.02- 0.92 | 46 | 1.001 ( 0.090) | 1.040 ( 0.123) | 1.017 ( 0.497) | 0.92- 0.84 | 46 | 0.999 ( 0.082) | 1.026 ( 0.121) | 1.036 ( 0.366) | 0.84- 0.76 | 46 | 0.989 ( 0.076) | 0.981 ( 0.114) | 1.091 ( 0.397) | 0.76- 0.72 | 46 | 0.973 ( 0.068) | 0.918 ( 0.093) | 1.164 ( 0.437) | 0.72- 0.68 | 46 | 0.962 ( 0.044) | 0.902 ( 0.068) | 1.258 ( 0.460) | 0.68- 0.64 | 46 | 0.929 ( 0.041) | 0.851 ( 0.055) | 1.177 ( 0.394) | 0.64- 0.60 | 46 | 0.910 ( 0.039) | 0.834 ( 0.054) | 1.348 ( 0.543) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.84- 0.60 | 460 | 0.980 ( 0.094) | 1.000 ( 0.283) | 1.123 ( 0.505) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 7 *** Run 7 Omega scan: (-41.000 - 50.000,91 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=150.000 (rot geo dd=52.800) HKL list info: 622 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 150.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_7_11.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_11.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_7_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_7_21.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_21.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_7_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_7_31.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_31.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_7_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_7_41.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_41.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_7_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_7_61.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_61.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_7_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_7_71.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_71.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_7_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_7_81.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_81.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_7_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=91, end=100, - Adjusted required frames (end): #=10, start=82, end=91, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_7_82.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_82.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_7_82.rpb 5 of 383 peaks identified as outliers and rejected 378 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_7" 378 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_7.tabbin file 378 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_7.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.77- 1.60 | 38 | 1.005 ( 0.107) | 1.278 ( 0.614) | 1.181 ( 0.763) | 1.60- 1.20 | 38 | 1.017 ( 0.110) | 1.077 ( 0.307) | 0.991 ( 0.470) | 1.17- 1.02 | 38 | 1.021 ( 0.099) | 1.051 ( 0.111) | 0.925 ( 0.326) | 1.02- 0.91 | 38 | 1.025 ( 0.095) | 1.020 ( 0.116) | 0.990 ( 0.398) | 0.91- 0.82 | 38 | 1.012 ( 0.084) | 1.008 ( 0.108) | 1.107 ( 0.469) | 0.82- 0.76 | 38 | 1.008 ( 0.097) | 0.955 ( 0.119) | 1.111 ( 0.441) | 0.76- 0.72 | 38 | 0.972 ( 0.074) | 0.920 ( 0.106) | 1.113 ( 0.479) | 0.72- 0.68 | 38 | 0.975 ( 0.043) | 0.888 ( 0.052) | 1.295 ( 0.516) | 0.68- 0.64 | 38 | 0.955 ( 0.038) | 0.832 ( 0.041) | 1.308 ( 0.480) | 0.64- 0.60 | 36 | 0.916 ( 0.036) | 0.798 ( 0.041) | 1.070 ( 0.354) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.77- 0.60 | 378 | 0.991 ( 0.089) | 0.984 ( 0.267) | 1.109 ( 0.498) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_7" UB fit with 378 obs out of 378 (total:378,skipped:0) (100.00%) UB - matrix: -0.025212 -0.079386 -0.015720 ( 0.000013 0.000010 0.000010 ) 0.072451 -0.029522 0.033025 ( 0.000020 0.000015 0.000015 ) -0.036253 -0.003435 0.076701 ( 0.000022 0.000017 0.000017 ) M - matrix: 0.007199 -0.000013 0.000008 ( 0.000003 0.000002 0.000002 ) -0.000013 0.007186 0.000010 ( 0.000002 0.000002 0.000002 ) 0.000008 0.000010 0.007221 ( 0.000002 0.000002 0.000003 ) unit cell: 8.3597(18) 8.3676(11) 8.3472(18) 90.076(14) 90.067(17) 89.897(14) V = 583.89(19) OTKP changes: 378 1 1 1 OTKP changes: 378 1 1 1 OTKP changes: 378 1 1 1 No constraint UB - matrix: -0.025236 -0.079383 -0.015730 ( 0.000013 0.000010 0.000010 ) 0.072344 -0.029547 0.032830 ( 0.000018 0.000014 0.000015 ) -0.036195 -0.003683 0.076608 ( 0.000016 0.000012 0.000013 ) M - matrix: 0.007181 -0.000001 -0.000001 ( 0.000003 0.000002 0.000002 ) -0.000001 0.007188 -0.000003 ( 0.000002 0.000002 0.000001 ) -0.000001 -0.000003 0.007194 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.025236 -0.079383 -0.015730 ( 0.000013 0.000010 0.000010 ) 0.072344 -0.029547 0.032830 ( 0.000018 0.000014 0.000015 ) -0.036195 -0.003683 0.076608 ( 0.000016 0.000012 0.000013 ) M - matrix: 0.007186 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007186 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007186 ( 0.000000 0.000000 0.000001 ) UB fit with 378 obs out of 378 (total:378,skipped:0) (100.00%) unit cell: 8.3705(16) 8.3660(11) 8.3626(14) 89.972(12) 89.993(14) 89.993(13) V = 585.62(17) unit cell: 8.3664(3) 8.3664(3) 8.3664(3) 90.0 90.0 90.0 V = 585.62(4) *** 3D peak analysis started - run 7 (2nd cycle) *** Run 7 Omega scan: (-41.000 - 50.000,91 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=150.000 (rot geo dd=52.800) HKL list info: 622 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025236 -0.079383 -0.015730 ( 0.000013 0.000010 0.000010 ) 0.072344 -0.029547 0.032830 ( 0.000018 0.000014 0.000015 ) -0.036195 -0.003683 0.076608 ( 0.000016 0.000012 0.000013 ) M - matrix: 0.007181 -0.000001 -0.000001 ( 0.000003 0.000002 0.000002 ) -0.000001 0.007188 -0.000003 ( 0.000002 0.000002 0.000001 ) -0.000001 -0.000003 0.007194 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.025236 -0.079383 -0.015730 ( 0.000013 0.000010 0.000010 ) 0.072344 -0.029547 0.032830 ( 0.000018 0.000014 0.000015 ) -0.036195 -0.003683 0.076608 ( 0.000016 0.000012 0.000013 ) M - matrix: 0.007186 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007186 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007186 ( 0.000000 0.000000 0.000001 ) UB fit with 378 obs out of 378 (total:378,skipped:0) (100.00%) unit cell: 8.3705(16) 8.3660(11) 8.3626(14) 89.972(12) 89.993(14) 89.993(13) V = 585.62(17) unit cell: 8.3664(3) 8.3664(3) 8.3664(3) 90.0 90.0 90.0 V = 585.62(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 378 obs out of 378 (total:378,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 150.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_11.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_11.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_21.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_21.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_31.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_31.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_41.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_41.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_61.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_61.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_71.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_71.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_81.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_81.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=91, end=100, - Adjusted required frames (end): #=10, start=82, end=91, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_82.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_82.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_82.rpb 5 of 385 peaks identified as outliers and rejected 380 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_7" 380 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_7.tabbin file 380 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_7.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.83- 1.61 | 38 | 1.026 ( 0.156) | 1.324 ( 0.555) | 1.207 ( 0.746) | 1.61- 1.21 | 38 | 1.027 ( 0.097) | 1.122 ( 0.402) | 1.005 ( 0.448) | 1.17- 1.02 | 38 | 1.025 ( 0.094) | 1.054 ( 0.107) | 0.951 ( 0.344) | 1.02- 0.92 | 38 | 1.030 ( 0.090) | 1.031 ( 0.111) | 0.963 ( 0.348) | 0.92- 0.82 | 38 | 1.005 ( 0.092) | 1.001 ( 0.111) | 1.047 ( 0.420) | 0.82- 0.76 | 38 | 1.003 ( 0.096) | 0.930 ( 0.103) | 1.102 ( 0.444) | 0.76- 0.73 | 38 | 0.976 ( 0.073) | 0.931 ( 0.103) | 1.097 ( 0.459) | 0.72- 0.68 | 38 | 0.974 ( 0.046) | 0.884 ( 0.053) | 1.316 ( 0.526) | 0.68- 0.64 | 38 | 0.955 ( 0.039) | 0.838 ( 0.047) | 1.293 ( 0.484) | 0.64- 0.60 | 38 | 0.918 ( 0.038) | 0.801 ( 0.042) | 1.085 ( 0.358) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.83- 0.60 | 380 | 0.994 ( 0.095) | 0.992 ( 0.273) | 1.106 ( 0.487) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 8 *** Run 8 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=30.000 (rot geo dd=52.800) HKL list info: 692 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 30.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_8_11.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_11.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_8_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_8_21.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_21.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_8_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_8_31.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_31.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_8_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_8_41.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_41.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_8_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_8_61.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_61.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_8_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_8_71.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_71.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_8_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_8_81.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_81.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_8_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Creating background file D:\Data\xs1714a\tmp\xs1714a_back_8_91.img BACKGROUND INFO: Creating background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_91.img BACKGROUND INFO: Creating background info file D:\Data\xs1714a\tmp\xs1714a_back_8_91.rpb 7 of 434 peaks identified as outliers and rejected 427 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_8" 427 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_8.tabbin file 427 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_8.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.81- 1.48 | 43 | 1.032 ( 0.152) | 1.268 ( 0.644) | 1.110 ( 0.669) | 1.48- 1.17 | 43 | 1.068 ( 0.123) | 1.129 ( 0.385) | 1.001 ( 0.455) | 1.17- 1.08 | 43 | 1.034 ( 0.107) | 1.038 ( 0.114) | 1.017 ( 0.491) | 1.04- 0.92 | 43 | 1.023 ( 0.092) | 0.998 ( 0.121) | 1.081 ( 0.427) | 0.92- 0.84 | 43 | 1.042 ( 0.081) | 1.017 ( 0.126) | 1.104 ( 0.448) | 0.84- 0.78 | 43 | 1.014 ( 0.074) | 0.968 ( 0.096) | 1.153 ( 0.516) | 0.76- 0.72 | 43 | 0.999 ( 0.058) | 0.940 ( 0.081) | 1.118 ( 0.426) | 0.72- 0.68 | 43 | 0.976 ( 0.044) | 0.909 ( 0.055) | 1.123 ( 0.480) | 0.68- 0.64 | 43 | 0.944 ( 0.041) | 0.869 ( 0.045) | 1.310 ( 0.494) | 0.64- 0.60 | 40 | 0.914 ( 0.045) | 0.841 ( 0.036) | 1.298 ( 0.577) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.81- 0.60 | 427 | 1.005 ( 0.100) | 0.999 ( 0.279) | 1.130 ( 0.512) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_8" UB fit with 426 obs out of 427 (total:427,skipped:0) (99.77%) UB - matrix: -0.025395 -0.079484 -0.015633 ( 0.000018 0.000014 0.000016 ) 0.072402 -0.029470 0.032843 ( 0.000013 0.000010 0.000011 ) -0.036126 -0.003737 0.076758 ( 0.000017 0.000013 0.000015 ) M - matrix: 0.007192 0.000020 0.000002 ( 0.000002 0.000002 0.000002 ) 0.000020 0.007200 -0.000012 ( 0.000002 0.000002 0.000002 ) 0.000002 -0.000012 0.007215 ( 0.000002 0.000002 0.000002 ) unit cell: 8.3638(13) 8.3591(14) 8.3506(15) 89.903(14) 90.015(14) 90.158(14) V = 583.82(17) OTKP changes: 425 1 1 1 OTKP changes: 425 1 1 1 OTKP changes: 425 1 1 1 No constraint UB - matrix: -0.025308 -0.079340 -0.015700 ( 0.000017 0.000013 0.000015 ) 0.072351 -0.029566 0.032870 ( 0.000013 0.000010 0.000011 ) -0.036286 -0.003632 0.076577 ( 0.000011 0.000008 0.000010 ) M - matrix: 0.007192 0.000001 -0.000003 ( 0.000002 0.000002 0.000001 ) 0.000001 0.007182 -0.000004 ( 0.000002 0.000002 0.000001 ) -0.000003 -0.000004 0.007191 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025308 -0.079340 -0.015700 ( 0.000017 0.000013 0.000015 ) 0.072351 -0.029566 0.032870 ( 0.000013 0.000010 0.000011 ) -0.036286 -0.003632 0.076577 ( 0.000011 0.000008 0.000010 ) M - matrix: 0.007188 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007188 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007188 ( 0.000000 0.000000 0.000001 ) UB fit with 426 obs out of 427 (total:427,skipped:0) (99.77%) unit cell: 8.3639(12) 8.3696(13) 8.3644(10) 89.965(12) 89.975(11) 90.005(13) V = 585.53(14) unit cell: 8.3660(3) 8.3660(3) 8.3660(3) 90.0 90.0 90.0 V = 585.53(4) *** 3D peak analysis started - run 8 (2nd cycle) *** Run 8 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=30.000 (rot geo dd=52.800) HKL list info: 693 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025308 -0.079340 -0.015700 ( 0.000017 0.000013 0.000015 ) 0.072351 -0.029566 0.032870 ( 0.000013 0.000010 0.000011 ) -0.036286 -0.003632 0.076577 ( 0.000011 0.000008 0.000010 ) M - matrix: 0.007192 0.000001 -0.000003 ( 0.000002 0.000002 0.000001 ) 0.000001 0.007182 -0.000004 ( 0.000002 0.000002 0.000001 ) -0.000003 -0.000004 0.007191 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025308 -0.079340 -0.015700 ( 0.000017 0.000013 0.000015 ) 0.072351 -0.029566 0.032870 ( 0.000013 0.000010 0.000011 ) -0.036286 -0.003632 0.076577 ( 0.000011 0.000008 0.000010 ) M - matrix: 0.007188 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007188 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007188 ( 0.000000 0.000000 0.000001 ) UB fit with 426 obs out of 427 (total:427,skipped:0) (99.77%) unit cell: 8.3639(12) 8.3696(13) 8.3644(10) 89.965(12) 89.975(11) 90.005(13) V = 585.53(14) unit cell: 8.3660(3) 8.3660(3) 8.3660(3) 90.0 90.0 90.0 V = 585.53(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 426 obs out of 427 (total:427,skipped:0) (99.77%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 30.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_11.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_11.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_21.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_21.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_31.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_31.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_41.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_41.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_61.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_61.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_71.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_71.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_81.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_81.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_91.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_91.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_91.rpb 7 of 434 peaks identified as outliers and rejected 427 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_8" 427 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_8.tabbin file 427 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_8.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.83- 1.60 | 43 | 1.052 ( 0.151) | 1.284 ( 0.663) | 1.072 ( 0.560) | 1.48- 1.17 | 43 | 1.067 ( 0.131) | 1.126 ( 0.388) | 0.964 ( 0.405) | 1.17- 1.04 | 43 | 1.035 ( 0.103) | 1.040 ( 0.113) | 1.027 ( 0.455) | 1.02- 0.92 | 43 | 1.027 ( 0.092) | 0.992 ( 0.114) | 1.137 ( 0.461) | 0.92- 0.84 | 43 | 1.040 ( 0.079) | 1.023 ( 0.122) | 1.072 ( 0.439) | 0.84- 0.78 | 43 | 1.011 ( 0.076) | 0.965 ( 0.102) | 1.195 ( 0.533) | 0.76- 0.72 | 43 | 1.001 ( 0.058) | 0.944 ( 0.080) | 1.139 ( 0.432) | 0.72- 0.68 | 43 | 0.976 ( 0.040) | 0.916 ( 0.054) | 1.142 ( 0.477) | 0.68- 0.64 | 43 | 0.944 ( 0.040) | 0.868 ( 0.046) | 1.330 ( 0.508) | 0.64- 0.60 | 40 | 0.915 ( 0.046) | 0.841 ( 0.036) | 1.276 ( 0.559) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.83- 0.60 | 427 | 1.007 ( 0.100) | 1.001 ( 0.285) | 1.134 ( 0.496) | 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) | ---------- | ------------ | ------------------- | ------------------- | ------------------- | 0-12.6 | 342 | 1.116 ( 0.092) | 1.220 ( 0.448) | 1.170 ( 0.565) | 12.6-18.0 | 342 | 1.083 ( 0.063) | 1.151 ( 0.338) | 1.174 ( 0.522) | 18.0-22.2 | 342 | 1.067 ( 0.073) | 1.138 ( 0.361) | 1.164 ( 0.524) | 22.2-26.4 | 342 | 1.036 ( 0.064) | 1.072 ( 0.213) | 1.129 ( 0.552) | 26.4-29.8 | 342 | 1.008 ( 0.073) | 1.001 ( 0.193) | 1.181 ( 0.491) | 29.8-33.0 | 342 | 0.978 ( 0.073) | 0.958 ( 0.174) | 1.120 ( 0.471) | 33.0-36.3 | 342 | 0.959 ( 0.067) | 0.916 ( 0.164) | 1.124 ( 0.453) | 36.4-38.8 | 342 | 0.936 ( 0.075) | 0.876 ( 0.106) | 1.177 ( 0.511) | 38.8-41.6 | 342 | 0.924 ( 0.070) | 0.852 ( 0.114) | 1.175 ( 0.560) | 41.6-50.7 | 341 | 0.915 ( 0.084) | 0.827 ( 0.152) | 1.104 ( 0.486) | ---------- | ------------ | ------------------- | ------------------- | ------------------- | 0-50.7 | 3419 | 1.002 ( 0.100) | 1.001 ( 0.284) | 1.152 ( 0.515) | Fitted profile normalization line parameters e1 dimension: a=-0.0051 b=1.16 e2 dimension: a=-0.0094 b=1.24 e3 dimension: a=0.0013 b=1.04 Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_1" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_2" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_3" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_4" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_5" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_6" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_7" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_8" Writing tabbin file: "D:\Data\xs1714a\xs1714a_proffitpeak" Maximum peak integral for reflections I/sig<= 8 - raw: 7523 lp-corr: 5240 Maximum peak integral for reflections I/sig<= 100 - raw: 488449 lp-corr: 695138 Maximum peak integral for reflections I/sig<= 10000 - raw: 27430312 lp-corr: 3694627 PROFFITPEAK - Finished at Tue Mar 27 17:19:26 2018 PROFFITMAIN - Started at Tue Mar 27 17:19:26 2018 OTKP changes: 3411 2 4 6 OTKP changes: 3411 2 4 6 OTKP changes: 3411 2 4 6 No constraint UB - matrix: -0.025089 -0.079485 -0.015637 ( 0.000005 0.000005 0.000005 ) 0.072521 -0.029331 0.032920 ( 0.000005 0.000005 0.000005 ) -0.036245 -0.003614 0.076624 ( 0.000004 0.000004 0.000004 ) M - matrix: 0.007203 -0.000002 0.000003 ( 0.000001 0.000001 0.000001 ) -0.000002 0.007191 0.000000 ( 0.000001 0.000001 0.000001 ) 0.000003 0.000000 0.007200 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.025089 -0.079485 -0.015637 ( 0.000005 0.000005 0.000005 ) 0.072521 -0.029331 0.032920 ( 0.000005 0.000005 0.000005 ) -0.036245 -0.003614 0.076624 ( 0.000004 0.000004 0.000004 ) M - matrix: 0.007197 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007197 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007197 ( 0.000000 0.000000 0.000000 ) UB fit with 3416 obs out of 3419 (total:3419,skipped:0) (99.91%) unit cell: 8.3577(5) 8.3643(5) 8.3594(4) 90.003(4) 90.020(4) 89.985(5) V = 584.38(6) unit cell: 8.36049(13) 8.36049(13) 8.36049(13) 90.0 90.0 90.0 V = 584.379(16) *** 3D integration started - run 1 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -77.13 ph= 0.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_1" UB fit with 425 obs out of 425 (total:425,skipped:0) (100.00%) UB - matrix: -0.024717 -0.079572 -0.015494 ( 0.000013 0.000011 0.000013 ) 0.072579 -0.028945 0.033076 ( 0.000013 0.000011 0.000013 ) -0.036180 -0.003517 0.076598 ( 0.000012 0.000010 0.000012 ) M - matrix: 0.007188 -0.000007 0.000012 ( 0.000002 0.000001 0.000002 ) -0.000007 0.007182 0.000006 ( 0.000001 0.000002 0.000001 ) 0.000012 0.000006 0.007201 ( 0.000002 0.000001 0.000002 ) unit cell: 8.3664(12) 8.3698(11) 8.3584(12) 90.048(11) 90.098(12) 89.946(11) V = 585.29(14) OTKP changes: 425 1 1 1 OTKP changes: 425 1 1 1 OTKP changes: 425 1 1 1 No constraint UB - matrix: -0.024704 -0.079632 -0.015578 ( 0.000013 0.000011 0.000013 ) 0.072651 -0.028915 0.033114 ( 0.000013 0.000011 0.000013 ) -0.036299 -0.003579 0.076685 ( 0.000012 0.000010 0.000012 ) M - matrix: 0.007206 -0.000004 0.000007 ( 0.000002 0.000001 0.000001 ) -0.000004 0.007190 0.000009 ( 0.000001 0.000002 0.000001 ) 0.000007 0.000009 0.007220 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.024704 -0.079632 -0.015578 ( 0.000013 0.000011 0.000013 ) 0.072651 -0.028915 0.033114 ( 0.000013 0.000011 0.000013 ) -0.036299 -0.003579 0.076685 ( 0.000012 0.000010 0.000012 ) M - matrix: 0.007196 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007196 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007196 ( 0.000000 0.000000 0.000001 ) UB fit with 425 obs out of 425 (total:425,skipped:0) (100.00%) unit cell: 8.3556(12) 8.3649(11) 8.3477(12) 90.068(11) 90.056(12) 89.972(11) V = 583.45(14) unit cell: 8.3561(4) 8.3561(4) 8.3561(4) 90.0 90.0 90.0 V = 583.45(4) Run 1 Omega scan: (-107.000 - 2.000,109 frames, 7.500 sec, 1.000 deg) at th=-30.951, ka=-77.000,ph=0.000 (rot geo dd=52.715) HKL list info: 738 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.024704 -0.079632 -0.015578 ( 0.000013 0.000011 0.000013 ) 0.072651 -0.028915 0.033114 ( 0.000013 0.000011 0.000013 ) -0.036299 -0.003579 0.076685 ( 0.000012 0.000010 0.000012 ) M - matrix: 0.007206 -0.000004 0.000007 ( 0.000002 0.000001 0.000001 ) -0.000004 0.007190 0.000009 ( 0.000001 0.000002 0.000001 ) 0.000007 0.000009 0.007220 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.024704 -0.079632 -0.015578 ( 0.000013 0.000011 0.000013 ) 0.072651 -0.028915 0.033114 ( 0.000013 0.000011 0.000013 ) -0.036299 -0.003579 0.076685 ( 0.000012 0.000010 0.000012 ) M - matrix: 0.007196 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007196 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007196 ( 0.000000 0.000000 0.000001 ) UB fit with 425 obs out of 425 (total:425,skipped:0) (100.00%) unit cell: 8.3556(12) 8.3649(11) 8.3477(12) 90.068(11) 90.056(12) 89.972(11) V = 583.45(14) unit cell: 8.3561(4) 8.3561(4) 8.3561(4) 90.0 90.0 90.0 V = 583.45(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 425 obs out of 425 (total:425,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! *** Best per run unit cell (run 1) ******* No constraint UB - matrix: -0.024704 -0.079632 -0.015578 ( 0.000013 0.000011 0.000013 ) 0.072651 -0.028915 0.033114 ( 0.000013 0.000011 0.000013 ) -0.036299 -0.003579 0.076685 ( 0.000012 0.000010 0.000012 ) M - matrix: 0.007206 -0.000004 0.000007 ( 0.000002 0.000001 0.000001 ) -0.000004 0.007190 0.000009 ( 0.000001 0.000002 0.000001 ) 0.000007 0.000009 0.007220 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.024704 -0.079632 -0.015578 ( 0.000013 0.000011 0.000013 ) 0.072651 -0.028915 0.033114 ( 0.000013 0.000011 0.000013 ) -0.036299 -0.003579 0.076685 ( 0.000012 0.000010 0.000012 ) M - matrix: 0.007196 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007196 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007196 ( 0.000000 0.000000 0.000001 ) UB fit with 425 obs out of 425 (total:425,skipped:0) (100.00%) unit cell: 8.3556(12) 8.3649(11) 8.3477(12) 90.068(11) 90.056(12) 89.972(11) V = 583.45(14) unit cell: 8.3561(4) 8.3561(4) 8.3561(4) 90.0 90.0 90.0 V = 583.45(4) *** End best per run unit cell (run 1) ******* Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_1" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -77.13 ph= 0.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_11.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_11.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_21.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_21.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_31.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_31.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_41.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_41.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_61.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_61.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_71.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_71.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_81.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_81.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_91.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_91.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=100, end=109, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_100.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_100.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_100.rpb *** 3D integration started - run 2 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -50.13 ph= 99.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_2" UB fit with 389 obs out of 389 (total:389,skipped:0) (100.00%) UB - matrix: -0.024902 -0.079598 -0.015628 ( 0.000013 0.000014 0.000010 ) 0.072504 -0.029231 0.032888 ( 0.000017 0.000019 0.000014 ) -0.036287 -0.003716 0.076540 ( 0.000011 0.000012 0.000009 ) M - matrix: 0.007194 -0.000002 -0.000004 ( 0.000003 0.000002 0.000001 ) -0.000002 0.007204 -0.000002 ( 0.000002 0.000003 0.000001 ) -0.000004 -0.000002 0.007184 ( 0.000001 0.000001 0.000002 ) unit cell: 8.3628(15) 8.3568(14) 8.3683(11) 89.985(12) 89.970(12) 89.981(15) V = 584.84(17) OTKP changes: 389 1 1 1 OTKP changes: 389 1 1 1 OTKP changes: 389 1 1 1 No constraint UB - matrix: -0.024927 -0.079647 -0.015640 ( 0.000013 0.000014 0.000010 ) 0.072590 -0.029279 0.032864 ( 0.000017 0.000019 0.000014 ) -0.036277 -0.003737 0.076666 ( 0.000011 0.000012 0.000009 ) M - matrix: 0.007207 -0.000004 -0.000006 ( 0.000003 0.000002 0.000002 ) -0.000004 0.007215 -0.000003 ( 0.000002 0.000003 0.000001 ) -0.000006 -0.000003 0.007202 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.024927 -0.079647 -0.015640 ( 0.000013 0.000014 0.000010 ) 0.072590 -0.029279 0.032864 ( 0.000017 0.000019 0.000014 ) -0.036277 -0.003737 0.076666 ( 0.000011 0.000012 0.000009 ) M - matrix: 0.007201 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007201 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007201 ( 0.000000 0.000000 0.000001 ) UB fit with 389 obs out of 389 (total:389,skipped:0) (100.00%) unit cell: 8.3553(15) 8.3506(14) 8.3579(11) 89.976(12) 89.954(12) 89.965(15) V = 583.15(16) unit cell: 8.3546(3) 8.3546(3) 8.3546(3) 90.0 90.0 90.0 V = 583.15(4) Run 2 Omega scan: (-103.000 - -4.000,99 frames, 7.500 sec, 1.000 deg) at th=-30.951, ka=-50.000,ph=99.000 (rot geo dd=52.715) HKL list info: 667 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.024927 -0.079647 -0.015640 ( 0.000013 0.000014 0.000010 ) 0.072590 -0.029279 0.032864 ( 0.000017 0.000019 0.000014 ) -0.036277 -0.003737 0.076666 ( 0.000011 0.000012 0.000009 ) M - matrix: 0.007207 -0.000004 -0.000006 ( 0.000003 0.000002 0.000002 ) -0.000004 0.007215 -0.000003 ( 0.000002 0.000003 0.000001 ) -0.000006 -0.000003 0.007202 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.024927 -0.079647 -0.015640 ( 0.000013 0.000014 0.000010 ) 0.072590 -0.029279 0.032864 ( 0.000017 0.000019 0.000014 ) -0.036277 -0.003737 0.076666 ( 0.000011 0.000012 0.000009 ) M - matrix: 0.007201 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007201 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007201 ( 0.000000 0.000000 0.000001 ) UB fit with 389 obs out of 389 (total:389,skipped:0) (100.00%) unit cell: 8.3553(15) 8.3506(14) 8.3579(11) 89.976(12) 89.954(12) 89.965(15) V = 583.15(16) unit cell: 8.3546(3) 8.3546(3) 8.3546(3) 90.0 90.0 90.0 V = 583.15(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 389 obs out of 389 (total:389,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! *** Best per run unit cell (run 2) ******* No constraint UB - matrix: -0.024927 -0.079647 -0.015640 ( 0.000013 0.000014 0.000010 ) 0.072590 -0.029279 0.032864 ( 0.000017 0.000019 0.000014 ) -0.036277 -0.003737 0.076666 ( 0.000011 0.000012 0.000009 ) M - matrix: 0.007207 -0.000004 -0.000006 ( 0.000003 0.000002 0.000002 ) -0.000004 0.007215 -0.000003 ( 0.000002 0.000003 0.000001 ) -0.000006 -0.000003 0.007202 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.024927 -0.079647 -0.015640 ( 0.000013 0.000014 0.000010 ) 0.072590 -0.029279 0.032864 ( 0.000017 0.000019 0.000014 ) -0.036277 -0.003737 0.076666 ( 0.000011 0.000012 0.000009 ) M - matrix: 0.007201 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007201 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007201 ( 0.000000 0.000000 0.000001 ) UB fit with 389 obs out of 389 (total:389,skipped:0) (100.00%) unit cell: 8.3553(15) 8.3506(14) 8.3579(11) 89.976(12) 89.954(12) 89.965(15) V = 583.15(16) unit cell: 8.3546(3) 8.3546(3) 8.3546(3) 90.0 90.0 90.0 V = 583.15(4) *** End best per run unit cell (run 2) ******* Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_2" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -50.13 ph= 99.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_11.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_11.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_21.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_21.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_31.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_31.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_41.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_41.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_61.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_61.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_71.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_71.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_81.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_81.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=91, end=100, - Adjusted required frames (end): #=10, start=90, end=99, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_90.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_90.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_90.rpb *** 3D integration started - run 3 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 150.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_3" UB fit with 454 obs out of 454 (total:454,skipped:0) (100.00%) UB - matrix: -0.025027 -0.079546 -0.015499 ( 0.000016 0.000014 0.000012 ) 0.072518 -0.029281 0.033001 ( 0.000011 0.000010 0.000008 ) -0.036289 -0.003608 0.076550 ( 0.000014 0.000012 0.000010 ) M - matrix: 0.007202 -0.000002 0.000003 ( 0.000002 0.000002 0.000001 ) -0.000002 0.007198 -0.000010 ( 0.000002 0.000002 0.000001 ) 0.000003 -0.000010 0.007189 ( 0.000001 0.000001 0.000002 ) unit cell: 8.3580(11) 8.3604(14) 8.3655(11) 89.923(12) 90.025(11) 89.987(12) V = 584.55(14) OTKP changes: 454 1 1 1 OTKP changes: 454 1 1 1 OTKP changes: 454 1 1 1 No constraint UB - matrix: -0.025069 -0.079612 -0.015464 ( 0.000016 0.000014 0.000012 ) 0.072569 -0.029317 0.032991 ( 0.000011 0.000010 0.000008 ) -0.036322 -0.003547 0.076647 ( 0.000014 0.000012 0.000010 ) M - matrix: 0.007214 -0.000003 -0.000002 ( 0.000002 0.000002 0.000001 ) -0.000003 0.007210 -0.000008 ( 0.000002 0.000002 0.000001 ) -0.000002 -0.000008 0.007202 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025069 -0.079612 -0.015464 ( 0.000016 0.000014 0.000012 ) 0.072569 -0.029317 0.032991 ( 0.000011 0.000010 0.000008 ) -0.036322 -0.003547 0.076647 ( 0.000014 0.000012 0.000010 ) M - matrix: 0.007202 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007202 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007202 ( 0.000000 0.000000 0.000001 ) UB fit with 454 obs out of 454 (total:454,skipped:0) (100.00%) unit cell: 8.3510(11) 8.3533(14) 8.3578(11) 89.937(12) 89.983(11) 89.977(12) V = 583.03(14) unit cell: 8.3540(3) 8.3540(3) 8.3540(3) 90.0 90.0 90.0 V = 583.03(4) Run 3 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=150.000 (rot geo dd=52.715) HKL list info: 724 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025069 -0.079612 -0.015464 ( 0.000016 0.000014 0.000012 ) 0.072569 -0.029317 0.032991 ( 0.000011 0.000010 0.000008 ) -0.036322 -0.003547 0.076647 ( 0.000014 0.000012 0.000010 ) M - matrix: 0.007214 -0.000003 -0.000002 ( 0.000002 0.000002 0.000001 ) -0.000003 0.007210 -0.000008 ( 0.000002 0.000002 0.000001 ) -0.000002 -0.000008 0.007202 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025069 -0.079612 -0.015464 ( 0.000016 0.000014 0.000012 ) 0.072569 -0.029317 0.032991 ( 0.000011 0.000010 0.000008 ) -0.036322 -0.003547 0.076647 ( 0.000014 0.000012 0.000010 ) M - matrix: 0.007202 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007202 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007202 ( 0.000000 0.000000 0.000001 ) UB fit with 454 obs out of 454 (total:454,skipped:0) (100.00%) unit cell: 8.3510(11) 8.3533(14) 8.3578(11) 89.937(12) 89.983(11) 89.977(12) V = 583.03(14) unit cell: 8.3540(3) 8.3540(3) 8.3540(3) 90.0 90.0 90.0 V = 583.03(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 454 obs out of 454 (total:454,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! *** Best per run unit cell (run 3) ******* No constraint UB - matrix: -0.025069 -0.079612 -0.015464 ( 0.000016 0.000014 0.000012 ) 0.072569 -0.029317 0.032991 ( 0.000011 0.000010 0.000008 ) -0.036322 -0.003547 0.076647 ( 0.000014 0.000012 0.000010 ) M - matrix: 0.007214 -0.000003 -0.000002 ( 0.000002 0.000002 0.000001 ) -0.000003 0.007210 -0.000008 ( 0.000002 0.000002 0.000001 ) -0.000002 -0.000008 0.007202 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025069 -0.079612 -0.015464 ( 0.000016 0.000014 0.000012 ) 0.072569 -0.029317 0.032991 ( 0.000011 0.000010 0.000008 ) -0.036322 -0.003547 0.076647 ( 0.000014 0.000012 0.000010 ) M - matrix: 0.007202 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007202 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007202 ( 0.000000 0.000000 0.000001 ) UB fit with 454 obs out of 454 (total:454,skipped:0) (100.00%) unit cell: 8.3510(11) 8.3533(14) 8.3578(11) 89.937(12) 89.983(11) 89.977(12) V = 583.03(14) unit cell: 8.3540(3) 8.3540(3) 8.3540(3) 90.0 90.0 90.0 V = 583.03(4) *** End best per run unit cell (run 3) ******* Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_3" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 150.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_11.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_11.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_21.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_21.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_31.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_31.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_41.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_41.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_61.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_61.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_71.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_71.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_81.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_81.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_91.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_91.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=99, end=108, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_99.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_99.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_99.rpb *** 3D integration started - run 4 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= -90.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_4" UB fit with 455 obs out of 455 (total:455,skipped:0) (100.00%) UB - matrix: -0.025045 -0.079540 -0.015722 ( 0.000008 0.000013 0.000013 ) 0.072430 -0.029383 0.032940 ( 0.000009 0.000015 0.000015 ) -0.036225 -0.003691 0.076570 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007186 -0.000002 0.000006 ( 0.000001 0.000001 0.000001 ) -0.000002 0.007204 -0.000000 ( 0.000001 0.000002 0.000002 ) 0.000006 -0.000000 0.007195 ( 0.000001 0.000002 0.000002 ) unit cell: 8.3676(11) 8.3571(12) 8.3620(12) 90.000(12) 90.046(11) 89.981(12) V = 584.74(14) OTKP changes: 455 1 1 1 OTKP changes: 455 1 1 1 OTKP changes: 455 1 1 1 No constraint UB - matrix: -0.025091 -0.079583 -0.015729 ( 0.000008 0.000013 0.000013 ) 0.072427 -0.029411 0.033008 ( 0.000009 0.000015 0.000014 ) -0.036319 -0.003728 0.076625 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007194 0.000002 0.000002 ( 0.000001 0.000001 0.000001 ) 0.000002 0.007212 -0.000005 ( 0.000001 0.000002 0.000002 ) 0.000002 -0.000005 0.007208 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.025091 -0.079583 -0.015729 ( 0.000008 0.000013 0.000013 ) 0.072427 -0.029411 0.033008 ( 0.000009 0.000015 0.000014 ) -0.036319 -0.003728 0.076625 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007198 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007198 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007198 ( 0.000000 0.000000 0.000001 ) UB fit with 455 obs out of 455 (total:455,skipped:0) (100.00%) unit cell: 8.3625(11) 8.3520(13) 8.3543(12) 89.963(12) 90.019(11) 90.017(12) V = 583.50(14) unit cell: 8.3563(4) 8.3563(4) 8.3563(4) 90.0 90.0 90.0 V = 583.50(5) Run 4 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=-90.000 (rot geo dd=52.715) HKL list info: 720 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025091 -0.079583 -0.015729 ( 0.000008 0.000013 0.000013 ) 0.072427 -0.029411 0.033008 ( 0.000009 0.000015 0.000014 ) -0.036319 -0.003728 0.076625 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007194 0.000002 0.000002 ( 0.000001 0.000001 0.000001 ) 0.000002 0.007212 -0.000005 ( 0.000001 0.000002 0.000002 ) 0.000002 -0.000005 0.007208 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.025091 -0.079583 -0.015729 ( 0.000008 0.000013 0.000013 ) 0.072427 -0.029411 0.033008 ( 0.000009 0.000015 0.000014 ) -0.036319 -0.003728 0.076625 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007198 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007198 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007198 ( 0.000000 0.000000 0.000001 ) UB fit with 455 obs out of 455 (total:455,skipped:0) (100.00%) unit cell: 8.3625(11) 8.3520(13) 8.3543(12) 89.963(12) 90.019(11) 90.017(12) V = 583.50(14) unit cell: 8.3563(4) 8.3563(4) 8.3563(4) 90.0 90.0 90.0 V = 583.50(5) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 455 obs out of 455 (total:455,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! *** Best per run unit cell (run 4) ******* No constraint UB - matrix: -0.025091 -0.079583 -0.015729 ( 0.000008 0.000013 0.000013 ) 0.072427 -0.029411 0.033008 ( 0.000009 0.000015 0.000014 ) -0.036319 -0.003728 0.076625 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007194 0.000002 0.000002 ( 0.000001 0.000001 0.000001 ) 0.000002 0.007212 -0.000005 ( 0.000001 0.000002 0.000002 ) 0.000002 -0.000005 0.007208 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.025091 -0.079583 -0.015729 ( 0.000008 0.000013 0.000013 ) 0.072427 -0.029411 0.033008 ( 0.000009 0.000015 0.000014 ) -0.036319 -0.003728 0.076625 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007198 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007198 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007198 ( 0.000000 0.000000 0.000001 ) UB fit with 455 obs out of 455 (total:455,skipped:0) (100.00%) unit cell: 8.3625(11) 8.3520(13) 8.3543(12) 89.963(12) 90.019(11) 90.017(12) V = 583.50(14) unit cell: 8.3563(4) 8.3563(4) 8.3563(4) 90.0 90.0 90.0 V = 583.50(5) *** End best per run unit cell (run 4) ******* Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_4" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= -90.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_11.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_11.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_21.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_21.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_31.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_31.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_41.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_41.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_61.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_61.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_71.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_71.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_81.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_81.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_91.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_91.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=99, end=108, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_99.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_99.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_99.rpb *** 3D integration started - run 5 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= -120.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_5" UB fit with 428 obs out of 429 (total:429,skipped:0) (99.77%) UB - matrix: -0.025243 -0.079463 -0.015742 ( 0.000011 0.000016 0.000017 ) 0.072397 -0.029420 0.032807 ( 0.000008 0.000011 0.000012 ) -0.036246 -0.003624 0.076656 ( 0.000007 0.000011 0.000012 ) M - matrix: 0.007192 0.000007 -0.000006 ( 0.000001 0.000001 0.000001 ) 0.000007 0.007193 0.000008 ( 0.000001 0.000003 0.000002 ) -0.000006 0.000008 0.007200 ( 0.000001 0.000002 0.000002 ) unit cell: 8.3637(10) 8.3632(15) 8.3590(11) 90.063(12) 89.952(10) 90.058(12) V = 584.69(15) OTKP changes: 428 1 1 1 OTKP changes: 428 1 1 1 OTKP changes: 428 1 1 1 No constraint UB - matrix: -0.025246 -0.079529 -0.015733 ( 0.000011 0.000016 0.000017 ) 0.072508 -0.029422 0.032822 ( 0.000008 0.000011 0.000012 ) -0.036214 -0.003665 0.076746 ( 0.000007 0.000011 0.000011 ) M - matrix: 0.007206 0.000007 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000007 0.007204 0.000004 ( 0.000001 0.000003 0.000002 ) -0.000002 0.000004 0.007215 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.025246 -0.079529 -0.015733 ( 0.000011 0.000016 0.000017 ) 0.072508 -0.029422 0.032822 ( 0.000008 0.000011 0.000012 ) -0.036214 -0.003665 0.076746 ( 0.000007 0.000011 0.000011 ) M - matrix: 0.007204 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007204 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007204 ( 0.000000 0.000000 0.000001 ) UB fit with 428 obs out of 429 (total:429,skipped:0) (99.77%) unit cell: 8.3555(10) 8.3569(15) 8.3506(11) 90.034(12) 89.982(10) 90.057(12) V = 583.09(14) unit cell: 8.3544(3) 8.3544(3) 8.3544(3) 90.0 90.0 90.0 V = 583.09(4) Run 5 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=-120.000 (rot geo dd=52.715) HKL list info: 685 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025246 -0.079529 -0.015733 ( 0.000011 0.000016 0.000017 ) 0.072508 -0.029422 0.032822 ( 0.000008 0.000011 0.000012 ) -0.036214 -0.003665 0.076746 ( 0.000007 0.000011 0.000011 ) M - matrix: 0.007206 0.000007 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000007 0.007204 0.000004 ( 0.000001 0.000003 0.000002 ) -0.000002 0.000004 0.007215 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.025246 -0.079529 -0.015733 ( 0.000011 0.000016 0.000017 ) 0.072508 -0.029422 0.032822 ( 0.000008 0.000011 0.000012 ) -0.036214 -0.003665 0.076746 ( 0.000007 0.000011 0.000011 ) M - matrix: 0.007204 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007204 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007204 ( 0.000000 0.000000 0.000001 ) UB fit with 428 obs out of 429 (total:429,skipped:0) (99.77%) unit cell: 8.3555(10) 8.3569(15) 8.3506(11) 90.034(12) 89.982(10) 90.057(12) V = 583.09(14) unit cell: 8.3544(3) 8.3544(3) 8.3544(3) 90.0 90.0 90.0 V = 583.09(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 428 obs out of 429 (total:429,skipped:0) (99.77%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! *** Best per run unit cell (run 5) ******* No constraint UB - matrix: -0.025246 -0.079529 -0.015733 ( 0.000011 0.000016 0.000017 ) 0.072508 -0.029422 0.032822 ( 0.000008 0.000011 0.000012 ) -0.036214 -0.003665 0.076746 ( 0.000007 0.000011 0.000011 ) M - matrix: 0.007206 0.000007 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000007 0.007204 0.000004 ( 0.000001 0.000003 0.000002 ) -0.000002 0.000004 0.007215 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.025246 -0.079529 -0.015733 ( 0.000011 0.000016 0.000017 ) 0.072508 -0.029422 0.032822 ( 0.000008 0.000011 0.000012 ) -0.036214 -0.003665 0.076746 ( 0.000007 0.000011 0.000011 ) M - matrix: 0.007204 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007204 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007204 ( 0.000000 0.000000 0.000001 ) UB fit with 428 obs out of 429 (total:429,skipped:0) (99.77%) unit cell: 8.3555(10) 8.3569(15) 8.3506(11) 90.034(12) 89.982(10) 90.057(12) V = 583.09(14) unit cell: 8.3544(3) 8.3544(3) 8.3544(3) 90.0 90.0 90.0 V = 583.09(4) *** End best per run unit cell (run 5) ******* Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_5" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= -120.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_11.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_11.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_21.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_21.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_31.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_31.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_41.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_41.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_61.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_61.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_71.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_71.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_81.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_81.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_91.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_91.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_91.rpb *** 3D integration started - run 6 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 30.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_6" UB fit with 459 obs out of 460 (total:460,skipped:0) (99.78%) UB - matrix: -0.025323 -0.079470 -0.015672 ( 0.000011 0.000008 0.000011 ) 0.072461 -0.029467 0.032787 ( 0.000014 0.000011 0.000014 ) -0.036115 -0.003530 0.076635 ( 0.000012 0.000009 0.000012 ) M - matrix: 0.007196 0.000005 0.000005 ( 0.000002 0.000001 0.000002 ) 0.000005 0.007196 0.000009 ( 0.000001 0.000001 0.000001 ) 0.000005 0.000009 0.007194 ( 0.000002 0.000001 0.000002 ) unit cell: 8.3614(13) 8.3614(9) 8.3630(12) 90.070(10) 90.040(12) 90.037(11) V = 584.68(14) OTKP changes: 459 1 1 1 OTKP changes: 459 1 1 1 OTKP changes: 459 1 1 1 No constraint UB - matrix: -0.025325 -0.079488 -0.015747 ( 0.000011 0.000008 0.000010 ) 0.072516 -0.029509 0.032785 ( 0.000015 0.000011 0.000014 ) -0.036101 -0.003578 0.076748 ( 0.000012 0.000009 0.000012 ) M - matrix: 0.007203 0.000002 0.000006 ( 0.000002 0.000001 0.000002 ) 0.000002 0.007202 0.000010 ( 0.000001 0.000001 0.000001 ) 0.000006 0.000010 0.007213 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.025325 -0.079488 -0.015747 ( 0.000011 0.000008 0.000010 ) 0.072516 -0.029509 0.032785 ( 0.000015 0.000011 0.000014 ) -0.036101 -0.003578 0.076748 ( 0.000012 0.000009 0.000012 ) M - matrix: 0.007200 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007200 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007200 ( 0.000000 0.000000 0.000001 ) UB fit with 459 obs out of 460 (total:460,skipped:0) (99.78%) unit cell: 8.3573(13) 8.3581(9) 8.3516(12) 90.077(10) 90.044(12) 90.018(11) V = 583.37(14) unit cell: 8.3557(3) 8.3557(3) 8.3557(3) 90.0 90.0 90.0 V = 583.37(4) Run 6 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=30.000 (rot geo dd=52.715) HKL list info: 732 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025325 -0.079488 -0.015747 ( 0.000011 0.000008 0.000010 ) 0.072516 -0.029509 0.032785 ( 0.000015 0.000011 0.000014 ) -0.036101 -0.003578 0.076748 ( 0.000012 0.000009 0.000012 ) M - matrix: 0.007203 0.000002 0.000006 ( 0.000002 0.000001 0.000002 ) 0.000002 0.007202 0.000010 ( 0.000001 0.000001 0.000001 ) 0.000006 0.000010 0.007213 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.025325 -0.079488 -0.015747 ( 0.000011 0.000008 0.000010 ) 0.072516 -0.029509 0.032785 ( 0.000015 0.000011 0.000014 ) -0.036101 -0.003578 0.076748 ( 0.000012 0.000009 0.000012 ) M - matrix: 0.007200 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007200 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007200 ( 0.000000 0.000000 0.000001 ) UB fit with 459 obs out of 460 (total:460,skipped:0) (99.78%) unit cell: 8.3573(13) 8.3581(9) 8.3516(12) 90.077(10) 90.044(12) 90.018(11) V = 583.37(14) unit cell: 8.3557(3) 8.3557(3) 8.3557(3) 90.0 90.0 90.0 V = 583.37(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 459 obs out of 460 (total:460,skipped:0) (99.78%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! *** Best per run unit cell (run 6) ******* No constraint UB - matrix: -0.025325 -0.079488 -0.015747 ( 0.000011 0.000008 0.000010 ) 0.072516 -0.029509 0.032785 ( 0.000015 0.000011 0.000014 ) -0.036101 -0.003578 0.076748 ( 0.000012 0.000009 0.000012 ) M - matrix: 0.007203 0.000002 0.000006 ( 0.000002 0.000001 0.000002 ) 0.000002 0.007202 0.000010 ( 0.000001 0.000001 0.000001 ) 0.000006 0.000010 0.007213 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.025325 -0.079488 -0.015747 ( 0.000011 0.000008 0.000010 ) 0.072516 -0.029509 0.032785 ( 0.000015 0.000011 0.000014 ) -0.036101 -0.003578 0.076748 ( 0.000012 0.000009 0.000012 ) M - matrix: 0.007200 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007200 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007200 ( 0.000000 0.000000 0.000001 ) UB fit with 459 obs out of 460 (total:460,skipped:0) (99.78%) unit cell: 8.3573(13) 8.3581(9) 8.3516(12) 90.077(10) 90.044(12) 90.018(11) V = 583.37(14) unit cell: 8.3557(3) 8.3557(3) 8.3557(3) 90.0 90.0 90.0 V = 583.37(4) *** End best per run unit cell (run 6) ******* Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_6" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 30.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_11.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_11.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_21.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_21.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_31.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_31.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_41.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_41.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_61.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_61.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_71.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_71.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_81.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_81.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_91.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_91.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=99, end=108, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_99.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_99.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_99.rpb *** 3D integration started - run 7 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 150.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_7" UB fit with 380 obs out of 380 (total:380,skipped:0) (100.00%) UB - matrix: -0.025235 -0.079361 -0.015699 ( 0.000015 0.000012 0.000012 ) 0.072351 -0.029547 0.032904 ( 0.000019 0.000014 0.000015 ) -0.036196 -0.003590 0.076633 ( 0.000017 0.000013 0.000014 ) M - matrix: 0.007182 -0.000005 0.000003 ( 0.000003 0.000002 0.000002 ) -0.000005 0.007184 -0.000001 ( 0.000002 0.000002 0.000002 ) 0.000003 -0.000001 0.007202 ( 0.000002 0.000002 0.000002 ) unit cell: 8.3699(16) 8.3684(13) 8.3581(15) 89.989(13) 90.024(15) 89.959(14) V = 585.43(18) OTKP changes: 380 1 1 1 OTKP changes: 380 1 1 1 OTKP changes: 380 1 1 1 No constraint UB - matrix: -0.025225 -0.079462 -0.015740 ( 0.000015 0.000012 0.000012 ) 0.072399 -0.029550 0.032892 ( 0.000019 0.000014 0.000015 ) -0.036251 -0.003697 0.076665 ( 0.000016 0.000013 0.000013 ) M - matrix: 0.007192 -0.000001 -0.000001 ( 0.000003 0.000002 0.000002 ) -0.000001 0.007201 -0.000005 ( 0.000002 0.000002 0.000002 ) -0.000001 -0.000005 0.007207 ( 0.000002 0.000002 0.000002 ) Constraint UB - matrix: -0.025225 -0.079462 -0.015740 ( 0.000015 0.000012 0.000012 ) 0.072399 -0.029550 0.032892 ( 0.000019 0.000014 0.000015 ) -0.036251 -0.003697 0.076665 ( 0.000016 0.000013 0.000013 ) M - matrix: 0.007198 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007198 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007198 ( 0.000000 0.000000 0.000001 ) UB fit with 380 obs out of 380 (total:380,skipped:0) (100.00%) unit cell: 8.3638(16) 8.3585(13) 8.3551(14) 89.963(13) 89.994(15) 89.992(14) V = 584.09(17) unit cell: 8.3591(4) 8.3591(4) 8.3591(4) 90.0 90.0 90.0 V = 584.09(4) Run 7 Omega scan: (-41.000 - 50.000,91 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=150.000 (rot geo dd=52.715) HKL list info: 617 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025225 -0.079462 -0.015740 ( 0.000015 0.000012 0.000012 ) 0.072399 -0.029550 0.032892 ( 0.000019 0.000014 0.000015 ) -0.036251 -0.003697 0.076665 ( 0.000016 0.000013 0.000013 ) M - matrix: 0.007192 -0.000001 -0.000001 ( 0.000003 0.000002 0.000002 ) -0.000001 0.007201 -0.000005 ( 0.000002 0.000002 0.000002 ) -0.000001 -0.000005 0.007207 ( 0.000002 0.000002 0.000002 ) Constraint UB - matrix: -0.025225 -0.079462 -0.015740 ( 0.000015 0.000012 0.000012 ) 0.072399 -0.029550 0.032892 ( 0.000019 0.000014 0.000015 ) -0.036251 -0.003697 0.076665 ( 0.000016 0.000013 0.000013 ) M - matrix: 0.007198 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007198 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007198 ( 0.000000 0.000000 0.000001 ) UB fit with 380 obs out of 380 (total:380,skipped:0) (100.00%) unit cell: 8.3638(16) 8.3585(13) 8.3551(14) 89.963(13) 89.994(15) 89.992(14) V = 584.09(17) unit cell: 8.3591(4) 8.3591(4) 8.3591(4) 90.0 90.0 90.0 V = 584.09(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 380 obs out of 380 (total:380,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! *** Best per run unit cell (run 7) ******* No constraint UB - matrix: -0.025225 -0.079462 -0.015740 ( 0.000015 0.000012 0.000012 ) 0.072399 -0.029550 0.032892 ( 0.000019 0.000014 0.000015 ) -0.036251 -0.003697 0.076665 ( 0.000016 0.000013 0.000013 ) M - matrix: 0.007192 -0.000001 -0.000001 ( 0.000003 0.000002 0.000002 ) -0.000001 0.007201 -0.000005 ( 0.000002 0.000002 0.000002 ) -0.000001 -0.000005 0.007207 ( 0.000002 0.000002 0.000002 ) Constraint UB - matrix: -0.025225 -0.079462 -0.015740 ( 0.000015 0.000012 0.000012 ) 0.072399 -0.029550 0.032892 ( 0.000019 0.000014 0.000015 ) -0.036251 -0.003697 0.076665 ( 0.000016 0.000013 0.000013 ) M - matrix: 0.007198 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007198 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007198 ( 0.000000 0.000000 0.000001 ) UB fit with 380 obs out of 380 (total:380,skipped:0) (100.00%) unit cell: 8.3638(16) 8.3585(13) 8.3551(14) 89.963(13) 89.994(15) 89.992(14) V = 584.09(17) unit cell: 8.3591(4) 8.3591(4) 8.3591(4) 90.0 90.0 90.0 V = 584.09(4) *** End best per run unit cell (run 7) ******* Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_7" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 150.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_11.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_11.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_21.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_21.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_31.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_31.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_41.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_41.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_61.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_61.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_71.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_71.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_81.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_81.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=10, start=91, end=100, - Adjusted required frames (end): #=10, start=82, end=91, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_82.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_82.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_82.rpb *** 3D integration started - run 8 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 30.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_8" UB fit with 426 obs out of 427 (total:427,skipped:0) (99.77%) UB - matrix: -0.025343 -0.079362 -0.015679 ( 0.000018 0.000014 0.000016 ) 0.072360 -0.029531 0.032833 ( 0.000013 0.000010 0.000011 ) -0.036235 -0.003677 0.076621 ( 0.000012 0.000009 0.000010 ) M - matrix: 0.007191 0.000008 -0.000003 ( 0.000002 0.000002 0.000001 ) 0.000008 0.007184 -0.000007 ( 0.000002 0.000002 0.000002 ) -0.000003 -0.000007 0.007195 ( 0.000001 0.000002 0.000002 ) unit cell: 8.3643(12) 8.3685(14) 8.3623(11) 89.944(13) 89.974(11) 90.061(13) V = 585.33(15) OTKP changes: 424 1 1 1 OTKP changes: 424 1 1 1 OTKP changes: 424 1 1 1 No constraint UB - matrix: -0.025319 -0.079432 -0.015677 ( 0.000018 0.000013 0.000015 ) 0.072428 -0.029564 0.032917 ( 0.000013 0.000010 0.000011 ) -0.036316 -0.003600 0.076653 ( 0.000012 0.000009 0.000010 ) M - matrix: 0.007206 0.000001 -0.000003 ( 0.000002 0.000002 0.000001 ) 0.000001 0.007196 -0.000004 ( 0.000002 0.000002 0.000001 ) -0.000003 -0.000004 0.007205 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025319 -0.079432 -0.015677 ( 0.000018 0.000013 0.000015 ) 0.072428 -0.029564 0.032917 ( 0.000013 0.000010 0.000011 ) -0.036316 -0.003600 0.076653 ( 0.000012 0.000009 0.000010 ) M - matrix: 0.007201 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007201 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007201 ( 0.000000 0.000000 0.000001 ) UB fit with 425 obs out of 427 (total:427,skipped:0) (99.53%) unit cell: 8.3559(12) 8.3613(14) 8.3563(10) 89.969(12) 89.979(11) 90.005(13) V = 583.82(14) unit cell: 8.3578(3) 8.3578(3) 8.3578(3) 90.0 90.0 90.0 V = 583.82(4) Run 8 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=30.000 (rot geo dd=52.715) HKL list info: 687 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025319 -0.079432 -0.015677 ( 0.000018 0.000013 0.000015 ) 0.072428 -0.029564 0.032917 ( 0.000013 0.000010 0.000011 ) -0.036316 -0.003600 0.076653 ( 0.000012 0.000009 0.000010 ) M - matrix: 0.007206 0.000001 -0.000003 ( 0.000002 0.000002 0.000001 ) 0.000001 0.007196 -0.000004 ( 0.000002 0.000002 0.000001 ) -0.000003 -0.000004 0.007205 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025319 -0.079432 -0.015677 ( 0.000018 0.000013 0.000015 ) 0.072428 -0.029564 0.032917 ( 0.000013 0.000010 0.000011 ) -0.036316 -0.003600 0.076653 ( 0.000012 0.000009 0.000010 ) M - matrix: 0.007201 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007201 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007201 ( 0.000000 0.000000 0.000001 ) UB fit with 425 obs out of 427 (total:427,skipped:0) (99.53%) unit cell: 8.3559(12) 8.3613(14) 8.3563(10) 89.969(12) 89.979(11) 90.005(13) V = 583.82(14) unit cell: 8.3578(3) 8.3578(3) 8.3578(3) 90.0 90.0 90.0 V = 583.82(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 425 obs out of 427 (total:427,skipped:0) (99.53%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! *** Best per run unit cell (run 8) ******* No constraint UB - matrix: -0.025319 -0.079432 -0.015677 ( 0.000018 0.000013 0.000015 ) 0.072428 -0.029564 0.032917 ( 0.000013 0.000010 0.000011 ) -0.036316 -0.003600 0.076653 ( 0.000012 0.000009 0.000010 ) M - matrix: 0.007206 0.000001 -0.000003 ( 0.000002 0.000002 0.000001 ) 0.000001 0.007196 -0.000004 ( 0.000002 0.000002 0.000001 ) -0.000003 -0.000004 0.007205 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025319 -0.079432 -0.015677 ( 0.000018 0.000013 0.000015 ) 0.072428 -0.029564 0.032917 ( 0.000013 0.000010 0.000011 ) -0.036316 -0.003600 0.076653 ( 0.000012 0.000009 0.000010 ) M - matrix: 0.007201 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007201 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007201 ( 0.000000 0.000000 0.000001 ) UB fit with 425 obs out of 427 (total:427,skipped:0) (99.53%) unit cell: 8.3559(12) 8.3613(14) 8.3563(10) 89.969(12) 89.979(11) 90.005(13) V = 583.82(14) unit cell: 8.3578(3) 8.3578(3) 8.3578(3) 90.0 90.0 90.0 V = 583.82(4) *** End best per run unit cell (run 8) ******* Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_8" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 30.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_11.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_11.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_21.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_21.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_31.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_31.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_41.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_41.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_61.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_61.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_71.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_71.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_81.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_81.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_91.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_91.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_91.rpb Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_1" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_2" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_3" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_4" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_5" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_6" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_7" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_8" PROFFIT INFO: Final refinement of average UB and unit cell No constraint UB - matrix: -0.025105 -0.079487 -0.015655 ( 0.000005 0.000005 0.000005 ) 0.072540 -0.029354 0.032919 ( 0.000006 0.000006 0.000006 ) -0.036260 -0.003633 0.076657 ( 0.000004 0.000004 0.000004 ) M - matrix: 0.007207 -0.000002 0.000001 ( 0.000001 0.000001 0.000001 ) -0.000002 0.007193 -0.000000 ( 0.000001 0.000001 0.000001 ) 0.000001 -0.000000 0.007205 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.025105 -0.079487 -0.015655 ( 0.000005 0.000005 0.000005 ) 0.072540 -0.029354 0.032919 ( 0.000006 0.000006 0.000006 ) -0.036260 -0.003633 0.076657 ( 0.000004 0.000004 0.000004 ) M - matrix: 0.007200 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007200 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007200 ( 0.000000 0.000000 0.000000 ) UB fit with 3415 obs out of 3419 (total:3419,skipped:0) (99.88%) unit cell: 8.3550(5) 8.3632(5) 8.3563(4) 89.996(4) 90.011(5) 89.983(5) V = 583.89(6) unit cell: 8.35817(13) 8.35817(13) 8.35817(13) 90.0 90.0 90.0 V = 583.894(15) Writing tabbin file: "D:\Data\xs1714a\xs1714a_proffitpeak" Discarded reflections: 69 reflections under beam stop or inside a detector rejection region 29 reflections due to overflow Merging .rrpprof files... Adding file D:\Data\xs1714a\tmp\xs1714a_1.rrpprof Adding file D:\Data\xs1714a\tmp\xs1714a_2.rrpprof Adding file D:\Data\xs1714a\tmp\xs1714a_3.rrpprof Adding file D:\Data\xs1714a\tmp\xs1714a_4.rrpprof Adding file D:\Data\xs1714a\tmp\xs1714a_5.rrpprof Adding file D:\Data\xs1714a\tmp\xs1714a_6.rrpprof Adding file D:\Data\xs1714a\tmp\xs1714a_7.rrpprof Adding file D:\Data\xs1714a\tmp\xs1714a_8.rrpprof 4577 reflections saved to the file D:\Data\xs1714a\test.rrpprof PROFFITMAIN - Finished at Tue Mar 27 17:19:37 2018 * * * CRYSALIS DATA REDUCTION FINALIZING (39.29c (release 19-06-2017)) * * * INPUT: D:\Data\xs1714a\test.rrpprof OUTPUT: D:\Data\xs1714a\test Laue class: 4/m3bar2/m - Friedel mate is equivalent Lattice type: F-lattice (extinction condition applied) Resolution limits (Ang): 1000.0000- 0.6000 Negative intensity sigma limit: -3.0 Scan speed scaling applied! Run 1 Omega scan: (-107.000 - 2.000,109 frames, 7.500 sec, 1.000 deg) at th=-30.951, ka=-77.000,ph=0.000 (rot geo dd=52.715) Run 2 Omega scan: (-103.000 - -4.000,99 frames, 7.500 sec, 1.000 deg) at th=-30.951, ka=-50.000,ph=99.000 (rot geo dd=52.715) Run 3 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=150.000 (rot geo dd=52.715) Run 4 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=-90.000 (rot geo dd=52.715) Run 5 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=-120.000 (rot geo dd=52.715) Run 6 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=30.000 (rot geo dd=52.715) Run 7 Omega scan: (-41.000 - 50.000,91 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=150.000 (rot geo dd=52.715) Run 8 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=30.000 (rot geo dd=52.715) PROFFIT INFO: signal sum: min=259.0000 max=22781770.0000 PROFFIT INFO: signal sum lp corr: min=370.5391 max=3194076.8722 PROFFIT INFO: background sum: min=540.0000 max=500941.0000 PROFFIT INFO: background sum sig2: min=554.0000 max=157686.0000 PROFFIT INFO: num of signal pixels: min=50 max=552 PROFFIT INFO: Inet: min=592.8625 max=5110523.0000 PROFFIT INFO: sig(Inet): min=120.3493 max=47814.2383 PROFFIT INFO: Inet/sig(Inet): min=0.89 max=245.81 I/Sigma < 0 1 2 3 4 8 16 32 64 128 max N(Refl) 0 2 62 240 486 928 1047 1874 3047 4198 4577 Percent 0.0 0.0 1.4 5.2 10.6 20.3 22.9 40.9 66.6 91.7 100.0 Overlap statistics (higher percentage means higher overlapping) Percent frequency relative 0- 10 4577 100.00 (completely separated) 10- 20 0 0.00 20- 30 0 0.00 30- 40 0 0.00 40- 50 0 0.00 50- 60 0 0.00 60- 70 0 0.00 70- 80 0 0.00 80- 90 0 0.00 90-100 0 0.00 (completely overlapped) Overall 4577 100.00% Overall 0.00% overlapped pixels All reflections intensity statistics mean mean % intensity # F2 F2/sig(F2) >3*F2/sig(F2) ------------------------------------------------------------------------------------ 5110523- 1109142 457 1817251.49 120.35 100.00 1108494- 621162 457 834241.08 103.95 100.00 620950- 259751 457 410018.09 91.87 100.00 259653- 166012 457 199810.72 73.28 100.00 165952- 118503 457 141492.16 51.69 100.00 118340- 89378 457 103378.95 36.98 100.00 89337- 62953 457 77310.61 29.11 100.00 62787- 5071 457 35069.23 18.79 100.00 5064- 2734 457 3595.56 5.16 95.84 2733- 593 464 1925.64 3.75 52.37 ------------------------------------------------------------------------------------ 5110523- 593 4577 361858.04 53.42 94.76 All reflections resolution statistics mean mean % resolution # F2 F2/sig(F2) >3*F2/sig(F2) ------------------------------------------------------------------------------------ 4.82- 1.41 457 750258.18 88.60 100.00 1.41- 1.16 457 438623.75 59.22 99.12 1.11- 0.98 457 566677.65 71.77 96.06 0.98- 0.91 457 339951.14 59.40 93.00 0.91- 0.82 457 437596.66 68.61 98.69 0.82- 0.76 457 238801.76 41.75 95.84 0.76- 0.72 457 264630.50 44.86 97.59 0.72- 0.67 457 269053.19 42.01 84.03 0.67- 0.64 457 161674.40 29.64 92.56 0.64- 0.60 464 154489.45 28.69 90.73 ------------------------------------------------------------------------------------ 4.82- 0.60 4577 361858.04 53.42 94.76 SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7) (C) 2005-2016 Rigaku Oxford Diffraction Output file (*.dat):D:\Data\xs1714a\plots_red\test_absscale.dat Started at Tue Mar 27 17:19:37 2018 Sorting 4577 observations 78 unique observations with > 7.00 F2/sig(F2) 4577 observations in 8 runs Run # start # end # total # 1 0 108 109 2 1 98 207 3 0 106 314 4 1 107 421 5 0 98 520 6 0 106 627 7 0 89 717 8 1 99 816 Total number of frames 816 Maximum number of 78 frame scales suggested for reliable scaling Glued frame scales: 11 frame = 1 scale 4577 observations in 8 runs Run # start # end # total # 1 0 9 10 2 0 8 19 3 0 9 29 4 0 9 39 5 0 8 48 6 0 9 58 7 0 8 67 8 0 9 77 Total number of frames 77 3678 observations > 7.00 F2/sig(F2) 3678 observations in 8 runs Run # start # end # total # 1 0 9 10 2 0 8 19 3 0 9 29 4 0 9 39 5 0 8 48 6 0 9 58 7 0 8 67 8 0 9 77 Total number of frames 77 Removing 'redundancy=1' reflections Average redundancy: 42.7 (Out of 3678 removed 4 = 3674, unique = 86) SCALE3 ABSPACK SYMMETRY INFORMATION Using point Laue symmetry! Flags: friedel mate:1; friedel mate on for non-centro:1 Laue group (Hermann Mauguin): 4/m3bar2/m 3674 observations in 8 runs Run # start # end # total # 1 0 9 10 2 0 8 19 3 0 9 29 4 0 9 39 5 0 8 48 6 0 9 58 7 0 8 67 8 0 9 77 Total number of frames 77 86 unique data precomputed (should be 86) 86 unique data with 3674 observations Determining an optimal absorption correction model Removing 'redundancy=1' reflections Average redundancy: 42.7 (Out of 3674 removed 0 = 3674, unique = 86) 86 unique data precomputed (should be 86) 86 unique data with 3674 observations RMS deviation of equivalent data = 0.25906 Rint = 0.20325 6 observations identified as outliers and rejected Too little observations for validation data set Test data: Rint= 0.19970, wR= 0.27405 Trying model 1 (ne=2, no=0)... Results: Rint= 0.15627, wR= 0.20452, Acormin=0.596, Acormax=1.317, Acor_av=0.997 F test: Probability=1.000, F= 1.631 Trying model 2 (ne=2, no=1)... Results: Rint= 0.13592, wR= 0.17617, Acormin=0.575, Acormax=1.385, Acor_av=0.973 F test: Probability=1.000, F= 1.321 Trying model 3 (ne=4, no=0)... Results: Rint= 0.13452, wR= 0.18022, Acormin=0.593, Acormax=1.500, Acor_av=0.977 F test: Probability=0.715, F= 1.019 Trying model 4 (ne=4, no=1)... Results: Rint= 0.11221, wR= 0.15292, Acormin=0.560, Acormax=1.474, Acor_av=0.960 F test: Probability=1.000, F= 1.463 Trying model 5 (ne=4, no=3)... Results: Rint= 0.10532, wR= 0.13973, Acormin=0.517, Acormax=1.548, Acor_av=0.964 F test: Probability=1.000, F= 1.133 Trying model 6 (ne=6, no=0)... Results: Rint= 0.12464, wR= 0.16789, Acormin=0.597, Acormax=1.592, Acor_av=0.981 F test: Probability=0.000, F= 0.713 Trying model 7 (ne=6, no=1)... Results: Rint= 0.10600, wR= 0.14310, Acormin=0.538, Acormax=1.581, Acor_av=0.962 F test: Probability=0.000, F= 0.986 Trying model 8 (ne=6, no=3)... Results: Rint= 0.09665, wR= 0.13027, Acormin=0.490, Acormax=1.666, Acor_av=0.970 F test: Probability=1.000, F= 1.183 Trying model 9 (ne=6, no=5)... Results: Rint= 0.09306, wR= 0.12461, Acormin=0.385, Acormax=1.541, Acor_av=0.891 F test: Probability=0.985, F= 1.075 Trying model 10 (ne=8, no=0)... Results: Rint= 0.11802, wR= 0.15377, Acormin=0.455, Acormax=1.446, Acor_av=0.858 F test: Probability=0.000, F= 0.622 Trying model 11 (ne=8, no=1)... Results: Rint= 0.10752, wR= 0.14243, Acormin=0.520, Acormax=1.549, Acor_av=0.890 F test: Probability=0.000, F= 0.749 Trying model 12 (ne=8, no=3)... Results: Rint= 0.10578, wR= 0.13668, Acormin=0.070, Acormax=0.293, Acor_av=0.159 F test: Probability=0.000, F= 0.773 Trying model 13 (ne=8, no=5)... Results: Rint= 0.09669, wR= 0.12745, Acormin=0.071, Acormax=0.319, Acor_av=0.173 F test: Probability=0.000, F= 0.922 Trying model 14 (ne=8, no=7)... Results: Rint= 0.08714, wR= 0.11685, Acormin=0.064, Acormax=0.338, Acor_av=0.183 F test: Probability=1.000, F= 1.130 Final absorption model (ne=6, no=5): Rint= 0.09306, Acormin=0.385, Acormax=1.541, Acor_av=0.891 Combined refinement in use Rint: 0.20335 There are 77 active scales (one needs to be fixed) Refinement control: frame scale #74 fixed Refinement control: frame scale esd restraint = 0.20000 Absorption correction model - max even order: 6, max odd order: 5 (48 parameters) Refinement control: 124 pars with 7750 matrix size Enough LS memory for 4 threads! Cycle 1 wR= 0.25906 Using Levenberg-Marquardt: 0.00010 New wR= 0.08215 There are no clusters with unrefined scales! Interpolation skipped! Rint for refined data: 0.20325 with corrections 0.06532 Rint for all data: 0.20335 with corrections 0.06553 1 observations identified as outliers and rejected Cycle 2 wR= 0.08201 Using Levenberg-Marquardt: 0.00001 New wR= 0.07495 There are no clusters with unrefined scales! Interpolation skipped! Rint for refined data: 0.20237 with corrections 0.05896 Rint for all data: 0.20335 with corrections 0.05934 0 observations identified as outliers and rejected Cycle 3 wR= 0.07495 Using Levenberg-Marquardt: 0.00000 New wR= 0.07211 There are no clusters with unrefined scales! Interpolation skipped! Rint for refined data: 0.20237 with corrections 0.05669 Rint for all data: 0.20335 with corrections 0.05705 0 observations identified as outliers and rejected Cycle 4 wR= 0.07211 Using Levenberg-Marquardt: 0.00000 New wR= 0.07043 There are no clusters with unrefined scales! Interpolation skipped! Rint for refined data: 0.20237 with corrections 0.05530 Rint for all data: 0.20335 with corrections 0.05565 0 observations identified as outliers and rejected Cycle 5 wR= 0.07043 Using Levenberg-Marquardt: 0.00000 New wR= 0.06929 There are no clusters with unrefined scales! Interpolation skipped! Rint for refined data: 0.20237 with corrections 0.05441 Rint for all data: 0.20335 with corrections 0.05475 0 observations identified as outliers and rejected Final wR= 0.06929 Final frame scales: Min= 0.7568 Max= 1.2948 Final absorption correction factors: Amin= 0.4913 Amax= 1.4542 PROFFIT INFO: Inet (after scale3 abspack): min=639.1039 max=4155140.7500 PROFFIT INFO: sig(Inet) (after scale3 abspack): min=139.0486 max=52889.7773 ****************************************************************************** * E R R O R M O D E L C A L C U L A T I O N * ****************************************************************************** Input file: D:\Data\xs1714a\test.tmp Laue: 13, Friedel: 1 Min/max for: run:1/8 frame:1/109 4577 reflections read from tmp file 1180 reflections are rejected (1180 as outliers, 0 as groups of 1 refl) Redundancy: 1 2 3 4 5 6 7 8 9 10+ Number of groups: 0 0 1 2 0 2 1 2 2 89 Initial Chi^2= 0.42743 Negative value encountered! Resetting parameters to initial values... Cycle 1, Chi^2= 0.85565 Current error model SIG(F2)^2 = 152.88*I_RAW + 0.00*I_BACK+(0.02155*)^2 Cycle 2, Chi^2= 1.00006 Current error model SIG(F2)^2 = 124.38*I_RAW + 0.00*I_BACK+(0.02107*)^2 Cycle 3, Chi^2= 1.00004 Current error model SIG(F2)^2 = 125.62*I_RAW + 0.00*I_BACK+(0.02085*)^2 Cycle 4, Chi^2= 0.99999 Current error model SIG(F2)^2 = 125.40*I_RAW + 0.00*I_BACK+(0.02089*)^2 Final Chi^2= 0.99999 Final error model SIG(F2)^2 = 125.40*I_RAW + 0.00*I_BACK+(0.02089*)^2 ************************************************* All reflections intensity statistics mean mean % intensity # F2 F2/sig(F2) >3*F2/sig(F2) ------------------------------------------------------------------------------------ 4155141- 1068745 457 1701809.38 44.43 100.00 1068493- 595701 457 793340.31 37.14 100.00 595610- 246812 457 397381.61 35.19 100.00 246788- 148869 457 188726.42 31.32 100.00 148805- 121350 457 134290.65 24.90 100.00 121259- 85577 457 101131.83 19.54 100.00 85576- 65442 457 75569.46 16.25 100.00 65441- 4549 457 37495.94 11.55 100.00 4537- 2545 457 3339.58 4.38 91.90 2544- 639 464 1961.81 3.54 62.72 ------------------------------------------------------------------------------------ 4155141- 639 4577 342982.35 22.79 95.41 All reflections resolution statistics mean mean % resolution # F2 F2/sig(F2) >3*F2/sig(F2) ------------------------------------------------------------------------------------ 4.82- 1.41 457 743605.56 35.38 100.00 1.41- 1.16 457 408565.23 26.55 98.91 1.11- 0.98 457 547841.02 28.03 96.94 0.98- 0.91 457 304987.58 23.11 94.31 0.91- 0.82 457 426565.06 26.46 99.12 0.82- 0.76 457 217904.67 18.42 94.97 0.76- 0.72 457 241816.96 20.45 98.03 0.72- 0.67 457 249804.22 19.47 87.31 0.67- 0.64 457 150649.77 15.18 93.65 0.64- 0.60 464 141174.53 15.00 90.95 ------------------------------------------------------------------------------------ 4.82- 0.60 4577 342982.35 22.79 95.41 All reflections cumulative resolution statistics mean mean % resolution # F2 F2/sig(F2) >3*F2/sig(F2) ------------------------------------------------------------------------------------ 4.82- 1.41 457 743605.56 35.38 100.00 4.82- 1.16 914 576085.39 30.97 99.45 4.82- 0.98 1371 566670.60 29.99 98.61 4.82- 0.91 1828 501249.85 28.27 97.54 4.82- 0.82 2285 486312.89 27.91 97.86 4.82- 0.76 2742 441578.19 26.33 97.37 4.82- 0.72 3199 413040.87 25.49 97.47 4.82- 0.67 3656 392636.29 24.73 96.20 4.82- 0.64 4113 365748.90 23.67 95.92 4.82- 0.60 4577 342982.35 22.79 95.41 ------------------------------------------------------------------------------------ 4.82- 0.60 4577 342982.35 22.79 95.41 Scale applied to data: s=0.240665 (maximum obs:4155140.750,used system gain:90.0,electrons/ADU:2.10)! Without outlier rejection... Rint 0.055; Rsigma 0.028: data 4577 -> merged 99 With outlier rejection... Rint 0.055; Rsigma 0.028: data 4572 -> merged 99 Rejected total: 5, method kkm 3, method Blessing 2 Completeness direct cell (a, b, c) = (8.358, 8.358, 8.358), (alpha, beta, gamma) = (90.000, 90.000, 90.000) wavelength: 0.709300 dmin, dmax value (Ang): 0.603199, 4.825592 completeness table (Laue group: Fm-3m, Friedel couples are equivalent) range data theory redun '%' total 8.36 - 1.71 10 10 30.80 100.00 308 1.61 - 1.21 10 10 44.90 100.00 449 1.17 - 1.01 10 10 57.30 100.00 573 0.99 - 0.89 10 10 55.40 100.00 554 0.88 - 0.81 10 10 52.70 100.00 527 0.81 - 0.74 10 10 46.20 100.00 462 0.73 - 0.71 10 10 50.70 100.00 507 0.70 - 0.66 10 10 42.20 100.00 422 0.65 - 0.64 10 10 39.10 100.00 391 0.63 - 0.60 10 10 38.10 100.00 381 --------------------------------------------------------------- 8.36 - 0.60 100 100 45.74 100.00 4574 Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only! Mean F2 and F2/sig(F2) are given for all measured values! Note: The RsigmaA values are computed for all measured values! Help: For more information about computations of rint and rsigma please look into Crysalis help: file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html Statistics vs intensity - point group symmetry: Fm-3m # # # average mean mean intensity measured kept unique redundancy F2 F2/sig(F2) Rint Rsigma --------------------------------------------------------------------------------------------- 3666619- 251982 1420 1420 33 43.0 939018.80 38.71 0.054 0.070 225021- 71511 1737 1737 33 52.6 122940.16 22.87 0.058 0.077 65825- 1766 1420 1415 33 42.9 16119.02 6.76 0.095 0.120 ------------------------------------------------------------------------------------------- 3666619- 1766 4577 4572 99 46.2 343342.56 22.80 0.055 0.071 Statistics vs resolution - point group symmetry: Fm-3m resolu- # # # average mean mean tion(A) measured kept unique redundancy F2 F2/sig(F2) Rint Rsigma RsigmaA ------------------------------------------------------------------------------------------------------ inf-0.97 1514 1509 33 45.7 551374.72 30.07 0.048 0.066 0.024 0.96-0.72 1696 1696 33 51.4 293062.49 21.51 0.052 0.066 0.030 0.71-0.60 1367 1367 33 41.4 176081.74 16.37 0.081 0.098 0.039 ------------------------------------------------------------------------------------------------------ inf-0.60 4577 4572 99 46.2 343342.56 22.80 0.055 0.071 0.028 Statistics vs resolution (taking redundancy into account) - point group symmetry: Fm-3m resolu- # # # % average mean mean tion(A) kept theory unique complete redundancy F2 F2/sig(F2) Rint RsigmaB -------------------------------------------------------------------------------------------- inf-0.97 1509 33 33 100.0 45.7 551374.72 225.58 0.048 0.005 0.96-0.72 1696 33 33 100.0 51.4 293062.49 164.01 0.052 0.005 0.71-0.60 1367 33 33 100.0 41.4 176081.74 112.14 0.081 0.007 -------------------------------------------------------------------------------------------- inf-0.60 4572 99 99 100.0 46.2 343342.56 168.82 0.055 0.005 Reading tabbin file: "D:\Data\xs1714a\xs1714a_proffitpeak" Data reduction ended at Tue Mar 27 17:19:38 2018 PRO INFO: Start data reduction with options MEMORY INFO: Memory PF:230.0, Ph:413.0, V:475.0; MEMORY INFO: Process info - Handles: 523, Memory: PF:216.7,peak PF: 318.6, WS: 187.6, peak WS: 205.0 MEMORY INFO: RED G:3.0,H:24.9 (#1027),V:90.0 (#25) MEMORY INFO: Tracker: RED 90.4 (#6) MEMORY INFO: Image pool: RED 6.0/100.0 (#6, page size: 4096) DC HKLREDUCTIONLIST INFO: List cleared DC PROFFIT - Profile-fitting data reduction algorithm (39.29c (release 19-06-2017),compiled Jun 19 2017,17:34:21) DC PROFFIT - Started at Tue Mar 27 17:22:36 2018 Experiment file name: D:\Data\xs1714a\xs1714a Output file name: D:\Data\xs1714a\test Data reduction with user settings (from the wizard) UB - matrix: -0.025105 -0.079487 -0.015655 ( 0.000005 0.000005 0.000005 ) 0.072540 -0.029354 0.032919 ( 0.000006 0.000006 0.000006 ) -0.036260 -0.003633 0.076657 ( 0.000004 0.000004 0.000004 ) M - matrix: 0.007207 -0.000002 0.000001 ( 0.000001 0.000001 0.000001 ) -0.000002 0.007193 -0.000000 ( 0.000001 0.000001 0.000001 ) 0.000001 -0.000000 0.007205 ( 0.000001 0.000001 0.000001 ) unit cell: 8.3550(5) 8.3632(5) 8.3563(4) 89.996(4) 90.011(5) 89.983(5) V = 583.89(6) unit cell: 8.35817(13) 8.35817(13) 8.35817(13) 90.0 90.0 90.0 V = 583.894(15) Lattice type F selected Background parameters (old style): 25 25 SHORT follow:0 DELETE INFO: Deleting dat file... 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(D:\Data\xs1714a\test.errmod) Per-frame model refinement: ON Instrument model dd at start: 52.80 mm Single frame average background scaling: OFF Dual wavelength al1-al2: ON 2-cycle 3D peak analysis: ON Smart background: ON (window = 5, saving frames = 0, visualize frames = 1) Background computed as FLOAT type: OFF 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 Overflow threshold: 230000 Overflow marker: -9999999 Use JETSHADOW for masking shadowed areas: OFF 0 Extinction conditions: PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2015) PROFFITPEAK - Started at Tue Mar 27 17:22:36 2018 Experiment file name: D:\Data\xs1714a\xs1714a Maximum reflection width (in deg): 2.00 I/sigma threshold: 7.00 UB - matrix: -0.025105 -0.079487 -0.015655 ( 0.000005 0.000005 0.000005 ) 0.072540 -0.029354 0.032919 ( 0.000006 0.000006 0.000006 ) -0.036260 -0.003633 0.076657 ( 0.000004 0.000004 0.000004 ) M - matrix: 0.007207 -0.000002 0.000001 ( 0.000001 0.000001 0.000001 ) -0.000002 0.007193 -0.000000 ( 0.000001 0.000001 0.000001 ) 0.000001 -0.000000 0.007205 ( 0.000001 0.000001 0.000001 ) unit cell: 8.3550(5) 8.3632(5) 8.3563(4) 89.996(4) 90.011(5) 89.983(5) V = 583.89(6) unit cell: 8.35817(13) 8.35817(13) 8.35817(13) 90.0 90.0 90.0 V = 583.894(15) Lattice type F used *** 3D peak analysis started - run 1 *** Run 1 Omega scan: (-107.000 - 2.000,109 frames, 7.500 sec, 1.000 deg) at th=-30.951, ka=-77.000,ph=0.000 (rot geo dd=52.800) HKL list info: 738 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -77.13 ph= 0.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=85, end=109, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_85.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_85.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_85.rpb 8 of 425 peaks identified as outliers and rejected 417 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_1" 417 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_1.tabbin file 417 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.73- 1.33 | 42 | 0.962 ( 0.143) | 1.254 ( 0.699) | 1.350 ( 1.447) | 1.33- 1.09 | 42 | 1.076 ( 0.104) | 1.110 ( 0.123) | 1.180 ( 0.561) | 1.09- 0.96 | 42 | 1.062 ( 0.107) | 1.080 ( 0.132) | 1.143 ( 0.438) | 0.96- 0.85 | 42 | 1.076 ( 0.107) | 1.043 ( 0.127) | 1.161 ( 0.413) | 0.85- 0.81 | 42 | 1.115 ( 0.096) | 1.048 ( 0.124) | 1.367 ( 0.501) | 0.81- 0.75 | 42 | 1.091 ( 0.089) | 1.019 ( 0.133) | 1.281 ( 0.527) | 0.74- 0.71 | 42 | 1.111 ( 0.077) | 0.961 ( 0.106) | 1.386 ( 0.467) | 0.71- 0.67 | 42 | 1.089 ( 0.069) | 0.881 ( 0.042) | 1.395 ( 0.462) | 0.67- 0.64 | 42 | 1.078 ( 0.058) | 0.881 ( 0.110) | 1.393 ( 0.560) | 0.64- 0.60 | 39 | 1.042 ( 0.087) | 0.838 ( 0.055) | 1.366 ( 0.572) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.73- 0.60 | 417 | 1.071 ( 0.105) | 1.013 ( 0.273) | 1.302 ( 0.669) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_1" UB fit with 417 obs out of 417 (total:417,skipped:0) (100.00%) UB - matrix: -0.024698 -0.079525 -0.015426 ( 0.000015 0.000013 0.000015 ) 0.072537 -0.029058 0.033008 ( 0.000014 0.000012 0.000014 ) -0.036093 -0.003411 0.076499 ( 0.000015 0.000013 0.000015 ) M - matrix: 0.007174 -0.000021 0.000014 ( 0.000002 0.000002 0.000002 ) -0.000021 0.007180 0.000007 ( 0.000002 0.000002 0.000002 ) 0.000014 0.000007 0.007180 ( 0.000002 0.000002 0.000002 ) unit cell: 8.3741(14) 8.3708(13) 8.3711(15) 90.053(13) 90.114(14) 89.836(13) V = 586.79(17) OTKP changes: 416 1 1 1 OTKP changes: 416 1 1 1 OTKP changes: 416 1 1 1 No constraint UB - matrix: -0.024675 -0.079573 -0.015522 ( 0.000015 0.000012 0.000015 ) 0.072585 -0.028864 0.033063 ( 0.000011 0.000009 0.000011 ) -0.036239 -0.003548 0.076631 ( 0.000013 0.000011 0.000013 ) M - matrix: 0.007191 -0.000003 0.000006 ( 0.000002 0.000001 0.000001 ) -0.000003 0.007178 0.000009 ( 0.000001 0.000002 0.000002 ) 0.000006 0.000009 0.007206 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.024675 -0.079573 -0.015522 ( 0.000015 0.000012 0.000015 ) 0.072585 -0.028864 0.033063 ( 0.000011 0.000009 0.000011 ) -0.036239 -0.003548 0.076631 ( 0.000013 0.000011 0.000013 ) M - matrix: 0.007183 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007183 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007183 ( 0.000000 0.000000 0.000001 ) UB fit with 417 obs out of 417 (total:417,skipped:0) (100.00%) unit cell: 8.3646(11) 8.3722(13) 8.3555(12) 90.071(12) 90.046(12) 89.976(12) V = 585.13(15) unit cell: 8.3641(4) 8.3641(4) 8.3641(4) 90.0 90.0 90.0 V = 585.13(5) *** 3D peak analysis started - run 1 (2nd cycle) *** Run 1 Omega scan: (-107.000 - 2.000,109 frames, 7.500 sec, 1.000 deg) at th=-30.951, ka=-77.000,ph=0.000 (rot geo dd=52.800) HKL list info: 738 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.024675 -0.079573 -0.015522 ( 0.000015 0.000012 0.000015 ) 0.072585 -0.028864 0.033063 ( 0.000011 0.000009 0.000011 ) -0.036239 -0.003548 0.076631 ( 0.000013 0.000011 0.000013 ) M - matrix: 0.007191 -0.000003 0.000006 ( 0.000002 0.000001 0.000001 ) -0.000003 0.007178 0.000009 ( 0.000001 0.000002 0.000002 ) 0.000006 0.000009 0.007206 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.024675 -0.079573 -0.015522 ( 0.000015 0.000012 0.000015 ) 0.072585 -0.028864 0.033063 ( 0.000011 0.000009 0.000011 ) -0.036239 -0.003548 0.076631 ( 0.000013 0.000011 0.000013 ) M - matrix: 0.007183 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007183 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007183 ( 0.000000 0.000000 0.000001 ) UB fit with 417 obs out of 417 (total:417,skipped:0) (100.00%) unit cell: 8.3646(11) 8.3722(13) 8.3555(12) 90.071(12) 90.046(12) 89.976(12) V = 585.13(15) unit cell: 8.3641(4) 8.3641(4) 8.3641(4) 90.0 90.0 90.0 V = 585.13(5) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 417 obs out of 417 (total:417,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -77.13 ph= 0.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=85, end=109, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_85.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_85.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_85.rpb 8 of 434 peaks identified as outliers and rejected 426 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_1" 426 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_1.tabbin file 426 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.76- 1.32 | 43 | 0.961 ( 0.138) | 1.255 ( 0.667) | 1.366 ( 1.384) | 1.32- 1.12 | 43 | 1.062 ( 0.112) | 1.085 ( 0.133) | 1.185 ( 0.511) | 1.09- 0.96 | 43 | 1.069 ( 0.103) | 1.091 ( 0.131) | 1.179 ( 0.461) | 0.96- 0.85 | 43 | 1.073 ( 0.109) | 1.051 ( 0.128) | 1.109 ( 0.354) | 0.85- 0.81 | 43 | 1.106 ( 0.097) | 1.039 ( 0.133) | 1.335 ( 0.444) | 0.81- 0.75 | 43 | 1.098 ( 0.094) | 1.006 ( 0.131) | 1.312 ( 0.515) | 0.75- 0.71 | 43 | 1.106 ( 0.082) | 0.960 ( 0.111) | 1.402 ( 0.458) | 0.71- 0.67 | 43 | 1.088 ( 0.072) | 0.888 ( 0.100) | 1.385 ( 0.468) | 0.67- 0.64 | 43 | 1.073 ( 0.056) | 0.872 ( 0.063) | 1.427 ( 0.550) | 0.64- 0.60 | 39 | 1.032 ( 0.083) | 0.836 ( 0.051) | 1.312 ( 0.542) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.76- 0.60 | 426 | 1.067 ( 0.106) | 1.010 ( 0.265) | 1.301 ( 0.642) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 2 *** Run 2 Omega scan: (-103.000 - -4.000,99 frames, 7.500 sec, 1.000 deg) at th=-30.951, ka=-50.000,ph=99.000 (rot geo dd=52.800) HKL list info: 672 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -50.13 ph= 99.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=75, end=99, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_75.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_75.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_75.rpb 6 of 398 peaks identified as outliers and rejected 392 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_2" 392 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_2.tabbin file 392 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_2.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.71- 1.33 | 39 | 0.992 ( 0.143) | 1.229 ( 0.669) | 1.219 ( 1.008) | 1.33- 1.12 | 39 | 1.032 ( 0.091) | 1.103 ( 0.124) | 1.057 ( 0.440) | 1.11- 0.97 | 39 | 1.031 ( 0.088) | 1.120 ( 0.201) | 1.001 ( 0.397) | 0.97- 0.88 | 39 | 1.001 ( 0.096) | 1.045 ( 0.133) | 1.129 ( 0.458) | 0.88- 0.82 | 39 | 1.016 ( 0.083) | 1.060 ( 0.149) | 1.065 ( 0.318) | 0.82- 0.75 | 39 | 0.984 ( 0.077) | 1.014 ( 0.121) | 1.134 ( 0.354) | 0.75- 0.72 | 39 | 0.986 ( 0.058) | 1.025 ( 0.155) | 1.283 ( 1.030) | 0.72- 0.68 | 39 | 0.972 ( 0.045) | 0.915 ( 0.092) | 1.143 ( 0.449) | 0.68- 0.64 | 39 | 0.947 ( 0.035) | 0.888 ( 0.083) | 1.109 ( 0.455) | 0.64- 0.60 | 41 | 0.914 ( 0.035) | 0.860 ( 0.060) | 1.314 ( 0.457) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.71- 0.60 | 392 | 0.987 ( 0.088) | 1.025 ( 0.267) | 1.146 ( 0.597) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_2" UB fit with 392 obs out of 392 (total:392,skipped:0) (100.00%) UB - matrix: -0.024970 -0.079587 -0.015592 ( 0.000013 0.000015 0.000011 ) 0.072374 -0.029185 0.032905 ( 0.000017 0.000019 0.000014 ) -0.036372 -0.003747 0.076388 ( 0.000013 0.000014 0.000010 ) M - matrix: 0.007184 0.000011 -0.000008 ( 0.000003 0.000002 0.000002 ) 0.000011 0.007200 -0.000006 ( 0.000002 0.000003 0.000002 ) -0.000008 -0.000006 0.007161 ( 0.000002 0.000002 0.000002 ) unit cell: 8.3683(15) 8.3593(15) 8.3820(12) 89.955(13) 89.939(13) 90.090(15) V = 586.34(17) OTKP changes: 392 1 1 1 OTKP changes: 392 1 1 1 OTKP changes: 392 1 1 1 No constraint UB - matrix: -0.024872 -0.079589 -0.015614 ( 0.000013 0.000014 0.000010 ) 0.072528 -0.029217 0.032866 ( 0.000016 0.000018 0.000013 ) -0.036261 -0.003708 0.076595 ( 0.000010 0.000011 0.000008 ) M - matrix: 0.007194 -0.000005 -0.000005 ( 0.000003 0.000002 0.000001 ) -0.000005 0.007202 -0.000002 ( 0.000002 0.000002 0.000001 ) -0.000005 -0.000002 0.007191 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.024872 -0.079589 -0.015614 ( 0.000013 0.000014 0.000010 ) 0.072528 -0.029217 0.032866 ( 0.000016 0.000018 0.000013 ) -0.036261 -0.003708 0.076595 ( 0.000010 0.000011 0.000008 ) M - matrix: 0.007189 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007189 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007189 ( 0.000000 0.000000 0.000001 ) UB fit with 392 obs out of 392 (total:392,skipped:0) (100.00%) unit cell: 8.3628(14) 8.3581(14) 8.3645(10) 89.988(11) 89.957(11) 89.960(14) V = 584.66(16) unit cell: 8.3618(3) 8.3618(3) 8.3618(3) 90.0 90.0 90.0 V = 584.66(4) *** 3D peak analysis started - run 2 (2nd cycle) *** Run 2 Omega scan: (-103.000 - -4.000,99 frames, 7.500 sec, 1.000 deg) at th=-30.951, ka=-50.000,ph=99.000 (rot geo dd=52.800) HKL list info: 672 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.024872 -0.079589 -0.015614 ( 0.000013 0.000014 0.000010 ) 0.072528 -0.029217 0.032866 ( 0.000016 0.000018 0.000013 ) -0.036261 -0.003708 0.076595 ( 0.000010 0.000011 0.000008 ) M - matrix: 0.007194 -0.000005 -0.000005 ( 0.000003 0.000002 0.000001 ) -0.000005 0.007202 -0.000002 ( 0.000002 0.000002 0.000001 ) -0.000005 -0.000002 0.007191 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.024872 -0.079589 -0.015614 ( 0.000013 0.000014 0.000010 ) 0.072528 -0.029217 0.032866 ( 0.000016 0.000018 0.000013 ) -0.036261 -0.003708 0.076595 ( 0.000010 0.000011 0.000008 ) M - matrix: 0.007189 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007189 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007189 ( 0.000000 0.000000 0.000001 ) UB fit with 392 obs out of 392 (total:392,skipped:0) (100.00%) unit cell: 8.3628(14) 8.3581(14) 8.3645(10) 89.988(11) 89.957(11) 89.960(14) V = 584.66(16) unit cell: 8.3618(3) 8.3618(3) 8.3618(3) 90.0 90.0 90.0 V = 584.66(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 392 obs out of 392 (total:392,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -50.13 ph= 99.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=75, end=99, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_75.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_75.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_75.rpb 3 of 398 peaks identified as outliers and rejected 395 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_2" 395 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_2.tabbin file 395 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_2.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.76- 1.32 | 40 | 0.989 ( 0.132) | 1.272 ( 0.705) | 1.280 ( 1.116) | 1.32- 1.09 | 40 | 1.037 ( 0.080) | 1.119 ( 0.090) | 1.066 ( 0.429) | 1.09- 0.96 | 40 | 1.036 ( 0.096) | 1.148 ( 0.326) | 1.049 ( 0.397) | 0.96- 0.88 | 40 | 1.009 ( 0.091) | 1.058 ( 0.140) | 1.079 ( 0.388) | 0.88- 0.82 | 40 | 0.999 ( 0.090) | 1.034 ( 0.158) | 1.087 ( 0.331) | 0.82- 0.75 | 40 | 0.998 ( 0.070) | 1.049 ( 0.131) | 1.098 ( 0.357) | 0.75- 0.71 | 40 | 0.984 ( 0.057) | 0.996 ( 0.137) | 1.149 ( 0.516) | 0.71- 0.67 | 40 | 0.968 ( 0.045) | 0.899 ( 0.081) | 1.201 ( 0.485) | 0.67- 0.64 | 40 | 0.933 ( 0.036) | 0.877 ( 0.095) | 1.155 ( 0.457) | 0.64- 0.60 | 35 | 0.915 ( 0.035) | 0.857 ( 0.061) | 1.327 ( 0.472) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.76- 0.60 | 395 | 0.988 ( 0.087) | 1.033 ( 0.295) | 1.147 ( 0.547) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 3 *** Run 3 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=150.000 (rot geo dd=52.800) HKL list info: 732 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 150.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_84.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_84.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_84.rpb 7 of 466 peaks identified as outliers and rejected 459 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_3" 459 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_3.tabbin file 459 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_3.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.77- 1.41 | 46 | 1.031 ( 0.230) | 1.176 ( 0.537) | 1.098 ( 0.609) | 1.41- 1.16 | 46 | 1.044 ( 0.104) | 1.172 ( 0.425) | 1.026 ( 0.549) | 1.16- 1.02 | 46 | 1.012 ( 0.085) | 1.076 ( 0.345) | 1.050 ( 0.476) | 1.02- 0.92 | 46 | 1.001 ( 0.084) | 1.004 ( 0.119) | 1.062 ( 0.445) | 0.92- 0.84 | 46 | 1.016 ( 0.081) | 0.993 ( 0.118) | 1.102 ( 0.387) | 0.84- 0.77 | 46 | 0.991 ( 0.086) | 0.963 ( 0.111) | 1.078 ( 0.425) | 0.76- 0.72 | 46 | 0.997 ( 0.049) | 0.949 ( 0.090) | 1.141 ( 0.430) | 0.72- 0.68 | 46 | 0.969 ( 0.049) | 0.881 ( 0.065) | 1.254 ( 0.478) | 0.68- 0.64 | 46 | 0.941 ( 0.041) | 0.847 ( 0.039) | 1.259 ( 0.487) | 0.64- 0.60 | 45 | 0.914 ( 0.041) | 0.834 ( 0.037) | 1.309 ( 0.583) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.77- 0.60 | 459 | 0.992 ( 0.107) | 0.990 ( 0.279) | 1.137 ( 0.501) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_3" UB fit with 457 obs out of 459 (total:459,skipped:0) (99.56%) UB - matrix: -0.024994 -0.079687 -0.015494 ( 0.000018 0.000016 0.000013 ) 0.072584 -0.029193 0.033143 ( 0.000014 0.000012 0.000010 ) -0.036255 -0.003662 0.076583 ( 0.000014 0.000013 0.000011 ) M - matrix: 0.007208 0.000005 0.000016 ( 0.000002 0.000002 0.000002 ) 0.000005 0.007216 -0.000013 ( 0.000002 0.000003 0.000002 ) 0.000016 -0.000013 0.007203 ( 0.000002 0.000002 0.000002 ) unit cell: 8.3548(13) 8.3501(15) 8.3572(12) 89.894(13) 90.130(12) 90.044(14) V = 583.02(16) OTKP changes: 457 1 1 1 OTKP changes: 457 1 1 1 OTKP changes: 457 1 1 1 No constraint UB - matrix: -0.025041 -0.079529 -0.015504 ( 0.000016 0.000015 0.000012 ) 0.072494 -0.029303 0.032960 ( 0.000011 0.000010 0.000008 ) -0.036309 -0.003581 0.076567 ( 0.000014 0.000013 0.000010 ) M - matrix: 0.007201 -0.000003 -0.000002 ( 0.000002 0.000002 0.000001 ) -0.000003 0.007196 -0.000007 ( 0.000002 0.000002 0.000001 ) -0.000002 -0.000007 0.007189 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025041 -0.079529 -0.015504 ( 0.000016 0.000015 0.000012 ) 0.072494 -0.029303 0.032960 ( 0.000011 0.000010 0.000008 ) -0.036309 -0.003581 0.076567 ( 0.000014 0.000013 0.000010 ) M - matrix: 0.007189 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007189 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007189 ( 0.000000 0.000000 0.000001 ) UB fit with 458 obs out of 459 (total:459,skipped:0) (99.78%) unit cell: 8.3587(11) 8.3613(14) 8.3654(11) 89.944(12) 89.981(11) 89.978(12) V = 584.66(15) unit cell: 8.3618(3) 8.3618(3) 8.3618(3) 90.0 90.0 90.0 V = 584.66(4) *** 3D peak analysis started - run 3 (2nd cycle) *** Run 3 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=150.000 (rot geo dd=52.800) HKL list info: 734 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025041 -0.079529 -0.015504 ( 0.000016 0.000015 0.000012 ) 0.072494 -0.029303 0.032960 ( 0.000011 0.000010 0.000008 ) -0.036309 -0.003581 0.076567 ( 0.000014 0.000013 0.000010 ) M - matrix: 0.007201 -0.000003 -0.000002 ( 0.000002 0.000002 0.000001 ) -0.000003 0.007196 -0.000007 ( 0.000002 0.000002 0.000001 ) -0.000002 -0.000007 0.007189 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025041 -0.079529 -0.015504 ( 0.000016 0.000015 0.000012 ) 0.072494 -0.029303 0.032960 ( 0.000011 0.000010 0.000008 ) -0.036309 -0.003581 0.076567 ( 0.000014 0.000013 0.000010 ) M - matrix: 0.007189 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007189 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007189 ( 0.000000 0.000000 0.000001 ) UB fit with 458 obs out of 459 (total:459,skipped:0) (99.78%) unit cell: 8.3587(11) 8.3613(14) 8.3654(11) 89.944(12) 89.981(11) 89.978(12) V = 584.66(15) unit cell: 8.3618(3) 8.3618(3) 8.3618(3) 90.0 90.0 90.0 V = 584.66(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 458 obs out of 459 (total:459,skipped:0) (99.78%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 150.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_84.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_84.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_84.rpb 9 of 464 peaks identified as outliers and rejected 455 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_3" 455 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_3.tabbin file 455 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_3.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.83- 1.48 | 46 | 1.002 ( 0.156) | 1.188 ( 0.647) | 1.168 ( 0.770) | 1.48- 1.17 | 46 | 1.037 ( 0.100) | 1.125 ( 0.371) | 0.953 ( 0.407) | 1.17- 1.02 | 46 | 1.010 ( 0.085) | 1.070 ( 0.249) | 1.002 ( 0.448) | 1.02- 0.92 | 46 | 1.005 ( 0.081) | 1.019 ( 0.116) | 1.021 ( 0.401) | 0.92- 0.84 | 46 | 1.008 ( 0.086) | 0.982 ( 0.111) | 1.084 ( 0.380) | 0.84- 0.76 | 46 | 0.994 ( 0.084) | 0.971 ( 0.116) | 1.077 ( 0.404) | 0.76- 0.72 | 46 | 0.997 ( 0.049) | 0.948 ( 0.092) | 1.173 ( 0.459) | 0.72- 0.68 | 46 | 0.965 ( 0.049) | 0.878 ( 0.066) | 1.245 ( 0.487) | 0.68- 0.64 | 46 | 0.939 ( 0.044) | 0.845 ( 0.038) | 1.251 ( 0.476) | 0.64- 0.60 | 41 | 0.916 ( 0.041) | 0.834 ( 0.037) | 1.284 ( 0.592) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.83- 0.60 | 455 | 0.988 ( 0.091) | 0.988 ( 0.284) | 1.124 ( 0.506) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 4 *** Run 4 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=-90.000 (rot geo dd=52.800) HKL list info: 728 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= -90.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_84.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_84.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_84.rpb 9 of 460 peaks identified as outliers and rejected 451 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_4" 451 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_4.tabbin file 451 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_4.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.80- 1.41 | 45 | 1.052 ( 0.194) | 1.188 ( 0.605) | 1.201 ( 0.953) | 1.40- 1.14 | 45 | 1.046 ( 0.104) | 1.187 ( 0.387) | 1.072 ( 0.608) | 1.12- 0.98 | 45 | 1.012 ( 0.106) | 1.072 ( 0.317) | 1.012 ( 0.555) | 0.98- 0.91 | 45 | 1.044 ( 0.083) | 1.047 ( 0.122) | 1.080 ( 0.410) | 0.91- 0.82 | 45 | 1.024 ( 0.097) | 0.989 ( 0.127) | 1.148 ( 0.482) | 0.82- 0.76 | 45 | 1.046 ( 0.079) | 1.003 ( 0.131) | 1.143 ( 0.483) | 0.76- 0.72 | 45 | 1.029 ( 0.057) | 0.951 ( 0.124) | 1.328 ( 0.528) | 0.72- 0.67 | 45 | 1.014 ( 0.041) | 0.913 ( 0.089) | 1.236 ( 0.478) | 0.67- 0.64 | 45 | 0.983 ( 0.039) | 0.864 ( 0.064) | 1.282 ( 0.526) | 0.64- 0.60 | 46 | 0.962 ( 0.046) | 0.832 ( 0.041) | 1.362 ( 0.507) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.80- 0.60 | 451 | 1.021 ( 0.099) | 1.004 ( 0.288) | 1.187 ( 0.581) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_4" UB fit with 448 obs out of 451 (total:451,skipped:0) (99.33%) UB - matrix: -0.024941 -0.079626 -0.015772 ( 0.000008 0.000014 0.000013 ) 0.072589 -0.029332 0.032962 ( 0.000010 0.000017 0.000016 ) -0.036207 -0.003625 0.076593 ( 0.000008 0.000014 0.000014 ) M - matrix: 0.007202 -0.000012 0.000013 ( 0.000002 0.000002 0.000002 ) -0.000012 0.007214 0.000011 ( 0.000002 0.000002 0.000002 ) 0.000013 0.000011 0.007202 ( 0.000002 0.000002 0.000002 ) unit cell: 8.3579(12) 8.3512(13) 8.3582(13) 90.090(12) 90.103(12) 89.904(13) V = 583.39(15) OTKP changes: 448 1 1 1 OTKP changes: 448 1 1 1 OTKP changes: 448 1 1 1 No constraint UB - matrix: -0.025096 -0.079497 -0.015715 ( 0.000008 0.000013 0.000013 ) 0.072379 -0.029402 0.032940 ( 0.000008 0.000013 0.000013 ) -0.036257 -0.003712 0.076580 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007183 0.000002 0.000002 ( 0.000001 0.000001 0.000001 ) 0.000002 0.007198 -0.000003 ( 0.000001 0.000002 0.000002 ) 0.000002 -0.000003 0.007196 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.025096 -0.079497 -0.015715 ( 0.000008 0.000013 0.000013 ) 0.072379 -0.029402 0.032940 ( 0.000008 0.000013 0.000013 ) -0.036257 -0.003712 0.076580 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007187 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007187 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007187 ( 0.000000 0.000000 0.000001 ) UB fit with 449 obs out of 451 (total:451,skipped:0) (99.56%) unit cell: 8.3691(10) 8.3604(12) 8.3612(11) 89.973(11) 90.016(11) 90.012(11) V = 585.02(14) unit cell: 8.3636(3) 8.3636(3) 8.3636(3) 90.0 90.0 90.0 V = 585.02(4) *** 3D peak analysis started - run 4 (2nd cycle) *** Run 4 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=-90.000 (rot geo dd=52.800) HKL list info: 729 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025096 -0.079497 -0.015715 ( 0.000008 0.000013 0.000013 ) 0.072379 -0.029402 0.032940 ( 0.000008 0.000013 0.000013 ) -0.036257 -0.003712 0.076580 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007183 0.000002 0.000002 ( 0.000001 0.000001 0.000001 ) 0.000002 0.007198 -0.000003 ( 0.000001 0.000002 0.000002 ) 0.000002 -0.000003 0.007196 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.025096 -0.079497 -0.015715 ( 0.000008 0.000013 0.000013 ) 0.072379 -0.029402 0.032940 ( 0.000008 0.000013 0.000013 ) -0.036257 -0.003712 0.076580 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007187 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007187 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007187 ( 0.000000 0.000000 0.000001 ) UB fit with 449 obs out of 451 (total:451,skipped:0) (99.56%) unit cell: 8.3691(10) 8.3604(12) 8.3612(11) 89.973(11) 90.016(11) 90.012(11) V = 585.02(14) unit cell: 8.3636(3) 8.3636(3) 8.3636(3) 90.0 90.0 90.0 V = 585.02(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 450 obs out of 451 (total:451,skipped:0) (99.78%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= -90.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_84.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_84.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_84.rpb 8 of 462 peaks identified as outliers and rejected 454 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_4" 454 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_4.tabbin file 454 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_4.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.83- 1.41 | 45 | 1.050 ( 0.192) | 1.188 ( 0.611) | 1.175 ( 0.906) | 1.41- 1.15 | 45 | 1.056 ( 0.102) | 1.180 ( 0.437) | 1.076 ( 0.603) | 1.14- 1.00 | 45 | 1.026 ( 0.122) | 1.105 ( 0.311) | 1.053 ( 0.551) | 0.98- 0.92 | 45 | 1.049 ( 0.082) | 1.060 ( 0.116) | 1.073 ( 0.410) | 0.92- 0.84 | 45 | 1.017 ( 0.099) | 0.983 ( 0.127) | 1.182 ( 0.487) | 0.83- 0.76 | 45 | 1.046 ( 0.080) | 1.004 ( 0.130) | 1.110 ( 0.463) | 0.76- 0.73 | 45 | 1.032 ( 0.058) | 0.965 ( 0.127) | 1.285 ( 0.527) | 0.72- 0.68 | 45 | 1.018 ( 0.043) | 0.907 ( 0.075) | 1.315 ( 0.516) | 0.68- 0.64 | 45 | 0.988 ( 0.039) | 0.867 ( 0.070) | 1.255 ( 0.501) | 0.64- 0.60 | 49 | 0.961 ( 0.040) | 0.831 ( 0.038) | 1.348 ( 0.536) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.83- 0.60 | 454 | 1.024 ( 0.101) | 1.007 ( 0.295) | 1.189 ( 0.574) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 5 *** Run 5 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=-120.000 (rot geo dd=52.800) HKL list info: 695 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= -120.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_76.rpb 4 of 434 peaks identified as outliers and rejected 430 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_5" 430 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_5.tabbin file 430 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_5.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.76- 1.60 | 43 | 0.984 ( 0.180) | 1.151 ( 0.565) | 1.106 ( 0.656) | 1.60- 1.17 | 43 | 1.005 ( 0.088) | 1.078 ( 0.333) | 0.926 ( 0.341) | 1.17- 1.04 | 43 | 1.035 ( 0.132) | 1.091 ( 0.383) | 0.996 ( 0.429) | 1.02- 0.92 | 43 | 0.996 ( 0.080) | 1.005 ( 0.121) | 0.996 ( 0.362) | 0.92- 0.84 | 43 | 1.021 ( 0.063) | 0.990 ( 0.092) | 1.226 ( 0.468) | 0.84- 0.78 | 43 | 1.008 ( 0.083) | 0.978 ( 0.123) | 1.202 ( 0.525) | 0.78- 0.72 | 43 | 0.973 ( 0.051) | 0.935 ( 0.080) | 1.225 ( 0.430) | 0.72- 0.68 | 43 | 0.964 ( 0.047) | 0.890 ( 0.076) | 1.334 ( 0.489) | 0.68- 0.64 | 43 | 0.935 ( 0.035) | 0.864 ( 0.062) | 1.380 ( 0.565) | 0.64- 0.61 | 43 | 0.895 ( 0.032) | 0.831 ( 0.030) | 1.355 ( 0.510) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.76- 0.61 | 430 | 0.982 ( 0.099) | 0.981 ( 0.270) | 1.175 ( 0.509) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_5" UB fit with 429 obs out of 430 (total:430,skipped:0) (99.77%) UB - matrix: -0.025188 -0.079600 -0.015802 ( 0.000011 0.000017 0.000018 ) 0.072425 -0.029421 0.032801 ( 0.000008 0.000012 0.000013 ) -0.036420 -0.003647 0.076657 ( 0.000010 0.000015 0.000016 ) M - matrix: 0.007206 0.000007 -0.000018 ( 0.000002 0.000001 0.000001 ) 0.000007 0.007215 0.000013 ( 0.000001 0.000003 0.000002 ) -0.000018 0.000013 0.007202 ( 0.000001 0.000002 0.000003 ) unit cell: 8.3556(11) 8.3505(15) 8.3581(14) 90.105(14) 89.856(12) 90.056(13) V = 583.17(17) OTKP changes: 428 1 1 1 OTKP changes: 428 1 1 1 OTKP changes: 428 1 1 1 No constraint UB - matrix: -0.025261 -0.079446 -0.015705 ( 0.000011 0.000016 0.000017 ) 0.072428 -0.029435 0.032807 ( 0.000008 0.000012 0.000012 ) -0.036186 -0.003630 0.076671 ( 0.000007 0.000011 0.000012 ) M - matrix: 0.007193 0.000006 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000006 0.007191 0.000004 ( 0.000001 0.000003 0.000002 ) -0.000002 0.000004 0.007201 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.025261 -0.079446 -0.015705 ( 0.000011 0.000016 0.000017 ) 0.072428 -0.029435 0.032807 ( 0.000008 0.000012 0.000012 ) -0.036186 -0.003630 0.076671 ( 0.000007 0.000011 0.000012 ) M - matrix: 0.007191 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007191 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007191 ( 0.000000 0.000000 0.000001 ) UB fit with 429 obs out of 430 (total:430,skipped:0) (99.77%) unit cell: 8.3630(10) 8.3643(14) 8.3583(11) 90.029(12) 89.987(10) 90.050(12) V = 584.67(14) unit cell: 8.3619(3) 8.3619(3) 8.3619(3) 90.0 90.0 90.0 V = 584.67(4) *** 3D peak analysis started - run 5 (2nd cycle) *** Run 5 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=-120.000 (rot geo dd=52.800) HKL list info: 695 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025261 -0.079446 -0.015705 ( 0.000011 0.000016 0.000017 ) 0.072428 -0.029435 0.032807 ( 0.000008 0.000012 0.000012 ) -0.036186 -0.003630 0.076671 ( 0.000007 0.000011 0.000012 ) M - matrix: 0.007193 0.000006 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000006 0.007191 0.000004 ( 0.000001 0.000003 0.000002 ) -0.000002 0.000004 0.007201 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.025261 -0.079446 -0.015705 ( 0.000011 0.000016 0.000017 ) 0.072428 -0.029435 0.032807 ( 0.000008 0.000012 0.000012 ) -0.036186 -0.003630 0.076671 ( 0.000007 0.000011 0.000012 ) M - matrix: 0.007191 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007191 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007191 ( 0.000000 0.000000 0.000001 ) UB fit with 429 obs out of 430 (total:430,skipped:0) (99.77%) unit cell: 8.3630(10) 8.3643(14) 8.3583(11) 90.029(12) 89.987(10) 90.050(12) V = 584.67(14) unit cell: 8.3619(3) 8.3619(3) 8.3619(3) 90.0 90.0 90.0 V = 584.67(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 429 obs out of 430 (total:430,skipped:0) (99.77%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= -120.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_76.rpb 5 of 433 peaks identified as outliers and rejected 428 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_5" 428 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_5.tabbin file 428 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_5.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.82- 1.60 | 43 | 0.997 ( 0.175) | 1.256 ( 0.698) | 1.110 ( 0.664) | 1.48- 1.17 | 43 | 1.031 ( 0.072) | 1.059 ( 0.098) | 0.998 ( 0.346) | 1.17- 1.02 | 43 | 1.007 ( 0.086) | 1.046 ( 0.201) | 0.979 ( 0.423) | 0.98- 0.92 | 43 | 0.999 ( 0.082) | 1.000 ( 0.120) | 1.034 ( 0.392) | 0.92- 0.84 | 43 | 1.009 ( 0.069) | 0.971 ( 0.106) | 1.203 ( 0.484) | 0.82- 0.76 | 43 | 1.008 ( 0.085) | 0.982 ( 0.124) | 1.176 ( 0.490) | 0.76- 0.72 | 43 | 0.974 ( 0.053) | 0.933 ( 0.079) | 1.234 ( 0.445) | 0.72- 0.68 | 43 | 0.965 ( 0.045) | 0.895 ( 0.079) | 1.298 ( 0.462) | 0.68- 0.64 | 43 | 0.932 ( 0.034) | 0.860 ( 0.061) | 1.401 ( 0.580) | 0.64- 0.61 | 41 | 0.896 ( 0.032) | 0.833 ( 0.031) | 1.372 ( 0.515) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.82- 0.61 | 428 | 0.982 ( 0.092) | 0.984 ( 0.270) | 1.180 ( 0.508) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 6 *** Run 6 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=30.000 (rot geo dd=52.800) HKL list info: 740 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 30.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_84.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_84.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_84.rpb 6 of 464 peaks identified as outliers and rejected 458 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_6" 458 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_6.tabbin file 458 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_6.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.82- 1.41 | 46 | 1.035 ( 0.146) | 1.236 ( 0.549) | 1.179 ( 0.791) | 1.41- 1.17 | 46 | 1.033 ( 0.216) | 1.157 ( 0.391) | 1.055 ( 0.581) | 1.17- 1.01 | 46 | 1.011 ( 0.091) | 1.140 ( 0.355) | 0.936 ( 0.388) | 1.01- 0.92 | 46 | 1.005 ( 0.083) | 1.052 ( 0.147) | 1.047 ( 0.473) | 0.91- 0.84 | 46 | 0.999 ( 0.083) | 1.010 ( 0.113) | 1.036 ( 0.347) | 0.84- 0.76 | 46 | 0.992 ( 0.074) | 0.981 ( 0.114) | 1.137 ( 0.448) | 0.76- 0.72 | 46 | 0.975 ( 0.067) | 0.922 ( 0.099) | 1.196 ( 0.432) | 0.72- 0.68 | 46 | 0.963 ( 0.044) | 0.909 ( 0.083) | 1.285 ( 0.453) | 0.68- 0.64 | 47 | 0.933 ( 0.038) | 0.855 ( 0.068) | 1.239 ( 0.420) | 0.64- 0.60 | 43 | 0.911 ( 0.040) | 0.839 ( 0.062) | 1.384 ( 0.560) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.82- 0.60 | 458 | 0.986 ( 0.110) | 1.011 ( 0.286) | 1.148 ( 0.519) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_6" UB fit with 454 obs out of 458 (total:458,skipped:0) (99.13%) UB - matrix: -0.025279 -0.079616 -0.015555 ( 0.000014 0.000010 0.000013 ) 0.072589 -0.029417 0.032791 ( 0.000016 0.000012 0.000015 ) -0.036187 -0.003540 0.076618 ( 0.000013 0.000010 0.000013 ) M - matrix: 0.007218 0.000005 0.000001 ( 0.000003 0.000002 0.000002 ) 0.000005 0.007217 0.000003 ( 0.000002 0.000002 0.000001 ) 0.000001 0.000003 0.007188 ( 0.000002 0.000001 0.000002 ) unit cell: 8.3489(14) 8.3496(11) 8.3664(13) 90.020(12) 90.008(13) 90.043(12) V = 583.22(15) OTKP changes: 457 1 1 1 OTKP changes: 457 1 1 1 OTKP changes: 457 1 1 1 No constraint UB - matrix: -0.025333 -0.079403 -0.015722 ( 0.000012 0.000009 0.000011 ) 0.072420 -0.029494 0.032783 ( 0.000015 0.000011 0.000014 ) -0.036083 -0.003533 0.076663 ( 0.000012 0.000009 0.000012 ) M - matrix: 0.007188 0.000003 0.000006 ( 0.000002 0.000001 0.000002 ) 0.000003 0.007187 0.000011 ( 0.000001 0.000002 0.000001 ) 0.000006 0.000011 0.007199 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.025333 -0.079403 -0.015722 ( 0.000012 0.000009 0.000011 ) 0.072420 -0.029494 0.032783 ( 0.000015 0.000011 0.000014 ) -0.036083 -0.003533 0.076663 ( 0.000012 0.000009 0.000012 ) M - matrix: 0.007185 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007185 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007185 ( 0.000000 0.000000 0.000001 ) UB fit with 457 obs out of 458 (total:458,skipped:0) (99.78%) unit cell: 8.3659(13) 8.3666(10) 8.3597(12) 90.085(10) 90.050(12) 90.024(11) V = 585.13(14) unit cell: 8.3641(4) 8.3641(4) 8.3641(4) 90.0 90.0 90.0 V = 585.13(4) *** 3D peak analysis started - run 6 (2nd cycle) *** Run 6 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=30.000 (rot geo dd=52.800) HKL list info: 738 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025333 -0.079403 -0.015722 ( 0.000012 0.000009 0.000011 ) 0.072420 -0.029494 0.032783 ( 0.000015 0.000011 0.000014 ) -0.036083 -0.003533 0.076663 ( 0.000012 0.000009 0.000012 ) M - matrix: 0.007188 0.000003 0.000006 ( 0.000002 0.000001 0.000002 ) 0.000003 0.007187 0.000011 ( 0.000001 0.000002 0.000001 ) 0.000006 0.000011 0.007199 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.025333 -0.079403 -0.015722 ( 0.000012 0.000009 0.000011 ) 0.072420 -0.029494 0.032783 ( 0.000015 0.000011 0.000014 ) -0.036083 -0.003533 0.076663 ( 0.000012 0.000009 0.000012 ) M - matrix: 0.007185 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007185 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007185 ( 0.000000 0.000000 0.000001 ) UB fit with 457 obs out of 458 (total:458,skipped:0) (99.78%) unit cell: 8.3659(13) 8.3666(10) 8.3597(12) 90.085(10) 90.050(12) 90.024(11) V = 585.13(14) unit cell: 8.3641(4) 8.3641(4) 8.3641(4) 90.0 90.0 90.0 V = 585.13(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 457 obs out of 458 (total:458,skipped:0) (99.78%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 30.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_84.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_84.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_84.rpb 6 of 465 peaks identified as outliers and rejected 459 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_6" 459 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_6.tabbin file 459 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_6.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.84- 1.48 | 46 | 1.036 ( 0.190) | 1.313 ( 0.737) | 1.246 ( 0.999) | 1.48- 1.17 | 46 | 1.021 ( 0.079) | 1.110 ( 0.205) | 1.057 ( 0.519) | 1.17- 1.02 | 46 | 1.001 ( 0.094) | 1.064 ( 0.158) | 1.008 ( 0.475) | 1.01- 0.92 | 46 | 1.010 ( 0.084) | 1.060 ( 0.126) | 1.002 ( 0.499) | 0.92- 0.84 | 46 | 0.997 ( 0.085) | 1.012 ( 0.113) | 1.048 ( 0.343) | 0.84- 0.76 | 46 | 0.994 ( 0.074) | 0.983 ( 0.112) | 1.155 ( 0.432) | 0.76- 0.72 | 46 | 0.970 ( 0.058) | 0.920 ( 0.100) | 1.231 ( 0.442) | 0.72- 0.68 | 46 | 0.961 ( 0.043) | 0.905 ( 0.075) | 1.252 ( 0.442) | 0.68- 0.64 | 46 | 0.933 ( 0.041) | 0.852 ( 0.058) | 1.241 ( 0.434) | 0.64- 0.60 | 45 | 0.912 ( 0.039) | 0.840 ( 0.071) | 1.332 ( 0.525) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.84- 0.60 | 459 | 0.984 ( 0.097) | 1.006 ( 0.293) | 1.157 ( 0.550) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 7 *** Run 7 Omega scan: (-41.000 - 50.000,91 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=150.000 (rot geo dd=52.800) HKL list info: 622 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 150.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=67, end=91, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_67.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_67.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_67.rpb 7 of 388 peaks identified as outliers and rejected 381 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_7" 381 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_7.tabbin file 381 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_7.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.77- 1.60 | 38 | 1.021 ( 0.159) | 1.303 ( 0.661) | 1.150 ( 0.690) | 1.60- 1.17 | 38 | 1.020 ( 0.111) | 1.078 ( 0.303) | 1.082 ( 0.563) | 1.17- 1.02 | 38 | 1.026 ( 0.097) | 1.051 ( 0.109) | 0.983 ( 0.385) | 1.02- 0.91 | 38 | 1.024 ( 0.099) | 1.017 ( 0.121) | 1.029 ( 0.453) | 0.91- 0.82 | 38 | 1.012 ( 0.084) | 1.000 ( 0.112) | 1.091 ( 0.450) | 0.82- 0.76 | 38 | 1.006 ( 0.097) | 0.954 ( 0.118) | 1.156 ( 0.440) | 0.76- 0.72 | 38 | 0.978 ( 0.072) | 0.929 ( 0.106) | 1.086 ( 0.462) | 0.72- 0.68 | 38 | 0.974 ( 0.047) | 0.890 ( 0.056) | 1.340 ( 0.562) | 0.68- 0.64 | 38 | 0.960 ( 0.039) | 0.833 ( 0.039) | 1.325 ( 0.493) | 0.64- 0.60 | 39 | 0.923 ( 0.037) | 0.802 ( 0.041) | 1.126 ( 0.385) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.77- 0.60 | 381 | 0.994 ( 0.097) | 0.985 ( 0.280) | 1.137 ( 0.508) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_7" UB fit with 379 obs out of 381 (total:381,skipped:0) (99.48%) UB - matrix: -0.025213 -0.079386 -0.015714 ( 0.000015 0.000011 0.000011 ) 0.072460 -0.029519 0.033015 ( 0.000020 0.000015 0.000015 ) -0.036249 -0.003427 0.076686 ( 0.000019 0.000015 0.000015 ) M - matrix: 0.007200 -0.000013 0.000009 ( 0.000003 0.000002 0.000002 ) -0.000013 0.007185 0.000010 ( 0.000002 0.000002 0.000002 ) 0.000009 0.000010 0.007218 ( 0.000002 0.000002 0.000003 ) unit cell: 8.3591(17) 8.3678(12) 8.3490(16) 90.081(14) 90.069(16) 89.895(14) V = 583.98(19) OTKP changes: 380 1 1 1 OTKP changes: 380 1 1 1 OTKP changes: 380 1 1 1 No constraint UB - matrix: -0.025233 -0.079382 -0.015724 ( 0.000014 0.000011 0.000011 ) 0.072350 -0.029543 0.032837 ( 0.000018 0.000014 0.000014 ) -0.036199 -0.003666 0.076608 ( 0.000016 0.000012 0.000012 ) M - matrix: 0.007182 -0.000002 -0.000001 ( 0.000003 0.000002 0.000002 ) -0.000002 0.007188 -0.000003 ( 0.000002 0.000002 0.000001 ) -0.000001 -0.000003 0.007194 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.025233 -0.079382 -0.015724 ( 0.000014 0.000011 0.000011 ) 0.072350 -0.029543 0.032837 ( 0.000018 0.000014 0.000014 ) -0.036199 -0.003666 0.076608 ( 0.000016 0.000012 0.000012 ) M - matrix: 0.007186 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007186 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007186 ( 0.000000 0.000000 0.000001 ) UB fit with 381 obs out of 381 (total:381,skipped:0) (100.00%) unit cell: 8.3699(16) 8.3663(12) 8.3625(14) 89.978(12) 89.995(14) 89.986(13) V = 585.59(17) unit cell: 8.3662(3) 8.3662(3) 8.3662(3) 90.0 90.0 90.0 V = 585.59(4) *** 3D peak analysis started - run 7 (2nd cycle) *** Run 7 Omega scan: (-41.000 - 50.000,91 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=150.000 (rot geo dd=52.800) HKL list info: 622 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025233 -0.079382 -0.015724 ( 0.000014 0.000011 0.000011 ) 0.072350 -0.029543 0.032837 ( 0.000018 0.000014 0.000014 ) -0.036199 -0.003666 0.076608 ( 0.000016 0.000012 0.000012 ) M - matrix: 0.007182 -0.000002 -0.000001 ( 0.000003 0.000002 0.000002 ) -0.000002 0.007188 -0.000003 ( 0.000002 0.000002 0.000001 ) -0.000001 -0.000003 0.007194 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.025233 -0.079382 -0.015724 ( 0.000014 0.000011 0.000011 ) 0.072350 -0.029543 0.032837 ( 0.000018 0.000014 0.000014 ) -0.036199 -0.003666 0.076608 ( 0.000016 0.000012 0.000012 ) M - matrix: 0.007186 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007186 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007186 ( 0.000000 0.000000 0.000001 ) UB fit with 381 obs out of 381 (total:381,skipped:0) (100.00%) unit cell: 8.3699(16) 8.3663(12) 8.3625(14) 89.978(12) 89.995(14) 89.986(13) V = 585.59(17) unit cell: 8.3662(3) 8.3662(3) 8.3662(3) 90.0 90.0 90.0 V = 585.59(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 381 obs out of 381 (total:381,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 150.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=67, end=91, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_67.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_67.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_67.rpb 7 of 390 peaks identified as outliers and rejected 383 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_7" 383 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_7.tabbin file 383 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_7.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.82- 1.60 | 38 | 1.015 ( 0.106) | 1.278 ( 0.604) | 1.132 ( 0.655) | 1.47- 1.17 | 38 | 1.022 ( 0.107) | 1.190 ( 0.475) | 1.113 ( 0.558) | 1.17- 1.02 | 38 | 1.032 ( 0.091) | 1.055 ( 0.106) | 0.983 ( 0.353) | 1.02- 0.92 | 38 | 1.024 ( 0.092) | 1.024 ( 0.113) | 1.040 ( 0.412) | 0.92- 0.84 | 38 | 1.001 ( 0.095) | 0.991 ( 0.114) | 1.032 ( 0.437) | 0.82- 0.76 | 38 | 1.009 ( 0.097) | 0.956 ( 0.116) | 1.166 ( 0.427) | 0.76- 0.73 | 38 | 0.981 ( 0.070) | 0.937 ( 0.103) | 1.076 ( 0.446) | 0.73- 0.68 | 38 | 0.974 ( 0.050) | 0.886 ( 0.059) | 1.360 ( 0.566) | 0.68- 0.64 | 38 | 0.958 ( 0.039) | 0.841 ( 0.047) | 1.333 ( 0.493) | 0.64- 0.60 | 41 | 0.924 ( 0.037) | 0.805 ( 0.042) | 1.095 ( 0.367) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.82- 0.60 | 383 | 0.994 ( 0.089) | 0.995 ( 0.292) | 1.133 ( 0.493) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 8 *** Run 8 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=30.000 (rot geo dd=52.800) HKL list info: 692 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 30.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_76.rpb 6 of 438 peaks identified as outliers and rejected 432 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_8" 432 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_8.tabbin file 432 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_8.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.81- 1.60 | 43 | 1.046 ( 0.153) | 1.272 ( 0.645) | 1.227 ( 0.719) | 1.60- 1.17 | 43 | 1.059 ( 0.118) | 1.112 ( 0.364) | 1.044 ( 0.447) | 1.17- 1.08 | 43 | 1.047 ( 0.105) | 1.071 ( 0.156) | 1.248 ( 1.462) | 1.08- 0.92 | 43 | 1.011 ( 0.097) | 0.986 ( 0.124) | 1.085 ( 0.439) | 0.92- 0.84 | 43 | 1.038 ( 0.086) | 1.015 ( 0.132) | 1.087 ( 0.418) | 0.84- 0.78 | 43 | 1.023 ( 0.069) | 0.968 ( 0.093) | 1.221 ( 0.517) | 0.78- 0.73 | 43 | 1.005 ( 0.057) | 0.949 ( 0.083) | 1.145 ( 0.476) | 0.73- 0.68 | 43 | 0.976 ( 0.049) | 0.906 ( 0.061) | 1.113 ( 0.438) | 0.68- 0.64 | 43 | 0.951 ( 0.037) | 0.877 ( 0.058) | 1.304 ( 0.516) | 0.64- 0.60 | 45 | 0.913 ( 0.045) | 0.846 ( 0.037) | 1.347 ( 0.626) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.81- 0.60 | 432 | 1.006 ( 0.099) | 1.000 ( 0.278) | 1.183 ( 0.682) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_8" UB fit with 430 obs out of 432 (total:432,skipped:0) (99.54%) UB - matrix: -0.025396 -0.079484 -0.015632 ( 0.000018 0.000014 0.000016 ) 0.072401 -0.029470 0.032842 ( 0.000012 0.000009 0.000011 ) -0.036130 -0.003740 0.076760 ( 0.000017 0.000013 0.000015 ) M - matrix: 0.007192 0.000020 0.000001 ( 0.000002 0.000002 0.000002 ) 0.000020 0.007200 -0.000012 ( 0.000002 0.000002 0.000002 ) 0.000001 -0.000012 0.007215 ( 0.000002 0.000002 0.000002 ) unit cell: 8.3638(13) 8.3592(14) 8.3505(15) 89.901(14) 90.012(14) 90.160(13) V = 583.81(17) OTKP changes: 430 1 1 1 OTKP changes: 430 1 1 1 OTKP changes: 430 1 1 1 No constraint UB - matrix: -0.025306 -0.079343 -0.015701 ( 0.000018 0.000014 0.000015 ) 0.072350 -0.029570 0.032874 ( 0.000012 0.000010 0.000011 ) -0.036291 -0.003628 0.076579 ( 0.000011 0.000009 0.000010 ) M - matrix: 0.007192 0.000000 -0.000003 ( 0.000002 0.000002 0.000001 ) 0.000000 0.007183 -0.000004 ( 0.000002 0.000002 0.000001 ) -0.000003 -0.000004 0.007192 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025306 -0.079343 -0.015701 ( 0.000018 0.000014 0.000015 ) 0.072350 -0.029570 0.032874 ( 0.000012 0.000010 0.000011 ) -0.036291 -0.003628 0.076579 ( 0.000011 0.000009 0.000010 ) M - matrix: 0.007188 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007188 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007188 ( 0.000000 0.000000 0.000001 ) UB fit with 431 obs out of 432 (total:432,skipped:0) (99.77%) unit cell: 8.3638(12) 8.3692(14) 8.3641(10) 89.967(12) 89.973(11) 90.001(13) V = 585.47(15) unit cell: 8.3657(3) 8.3657(3) 8.3657(3) 90.0 90.0 90.0 V = 585.47(4) *** 3D peak analysis started - run 8 (2nd cycle) *** Run 8 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=30.000 (rot geo dd=52.800) HKL list info: 693 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025306 -0.079343 -0.015701 ( 0.000018 0.000014 0.000015 ) 0.072350 -0.029570 0.032874 ( 0.000012 0.000010 0.000011 ) -0.036291 -0.003628 0.076579 ( 0.000011 0.000009 0.000010 ) M - matrix: 0.007192 0.000000 -0.000003 ( 0.000002 0.000002 0.000001 ) 0.000000 0.007183 -0.000004 ( 0.000002 0.000002 0.000001 ) -0.000003 -0.000004 0.007192 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025306 -0.079343 -0.015701 ( 0.000018 0.000014 0.000015 ) 0.072350 -0.029570 0.032874 ( 0.000012 0.000010 0.000011 ) -0.036291 -0.003628 0.076579 ( 0.000011 0.000009 0.000010 ) M - matrix: 0.007188 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007188 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007188 ( 0.000000 0.000000 0.000001 ) UB fit with 431 obs out of 432 (total:432,skipped:0) (99.77%) unit cell: 8.3638(12) 8.3692(14) 8.3641(10) 89.967(12) 89.973(11) 90.001(13) V = 585.47(15) unit cell: 8.3657(3) 8.3657(3) 8.3657(3) 90.0 90.0 90.0 V = 585.47(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 431 obs out of 432 (total:432,skipped:0) (99.77%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 30.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_76.rpb 8 of 436 peaks identified as outliers and rejected 428 peaks stored in the peak table Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_8" 428 peaks saved into the D:\Data\xs1714a\tmp\xs1714a_proffitpeak_8.tabbin file 428 profiles saved into the file D:\Data\xs1714a\tmp\xs1714a_8.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.83- 1.48 | 43 | 1.057 ( 0.155) | 1.260 ( 0.628) | 1.159 ( 0.611) | 1.47- 1.17 | 43 | 1.074 ( 0.119) | 1.125 ( 0.362) | 1.043 ( 0.427) | 1.17- 1.02 | 43 | 1.029 ( 0.101) | 1.053 ( 0.182) | 1.100 ( 0.535) | 1.02- 0.92 | 43 | 1.023 ( 0.098) | 0.985 ( 0.118) | 1.141 ( 0.469) | 0.92- 0.84 | 43 | 1.038 ( 0.083) | 1.018 ( 0.129) | 1.083 ( 0.441) | 0.84- 0.78 | 43 | 1.017 ( 0.073) | 0.964 ( 0.099) | 1.213 ( 0.512) | 0.78- 0.73 | 43 | 0.999 ( 0.062) | 0.942 ( 0.087) | 1.111 ( 0.424) | 0.72- 0.68 | 43 | 0.980 ( 0.042) | 0.918 ( 0.056) | 1.198 ( 0.506) | 0.68- 0.64 | 43 | 0.946 ( 0.041) | 0.874 ( 0.057) | 1.216 ( 0.464) | 0.64- 0.60 | 41 | 0.914 ( 0.045) | 0.844 ( 0.040) | 1.404 ( 0.644) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.83- 0.60 | 428 | 1.008 ( 0.101) | 0.999 ( 0.275) | 1.166 ( 0.516) | 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) | ---------- | ------------ | ------------------- | ------------------- | ------------------- | 0-12.6 | 343 | 1.119 ( 0.100) | 1.236 ( 0.470) | 1.212 ( 0.644) | 12.6-18.1 | 343 | 1.084 ( 0.050) | 1.129 ( 0.256) | 1.167 ( 0.467) | 18.1-22.2 | 343 | 1.066 ( 0.067) | 1.128 ( 0.326) | 1.187 ( 0.534) | 22.3-26.3 | 343 | 1.040 ( 0.070) | 1.090 ( 0.303) | 1.186 ( 0.745) | 26.3-29.7 | 343 | 1.009 ( 0.070) | 0.998 ( 0.153) | 1.185 ( 0.477) | 29.7-33.0 | 343 | 0.981 ( 0.073) | 0.962 ( 0.227) | 1.139 ( 0.474) | 33.0-36.2 | 343 | 0.962 ( 0.066) | 0.920 ( 0.172) | 1.161 ( 0.493) | 36.2-38.7 | 343 | 0.938 ( 0.075) | 0.875 ( 0.103) | 1.207 ( 0.521) | 38.7-41.5 | 343 | 0.927 ( 0.072) | 0.853 ( 0.117) | 1.181 ( 0.552) | 41.5-50.7 | 341 | 0.918 ( 0.082) | 0.833 ( 0.156) | 1.122 ( 0.490) | ---------- | ------------ | ------------------- | ------------------- | ------------------- | 0-50.7 | 3428 | 1.004 ( 0.099) | 1.002 ( 0.284) | 1.175 ( 0.547) | Fitted profile normalization line parameters e1 dimension: a=-0.0050 b=1.16 e2 dimension: a=-0.0093 b=1.24 e3 dimension: a=0.0019 b=1.02 Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_1" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_2" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_3" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_4" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_5" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_6" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_7" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_8" Writing tabbin file: "D:\Data\xs1714a\xs1714a_proffitpeak" Maximum peak integral for reflections I/sig<= 8 - raw: 7728 lp-corr: 5102 Maximum peak integral for reflections I/sig<= 100 - raw: 486899 lp-corr: 709355 Maximum peak integral for reflections I/sig<= 10000 - raw: 28155640 lp-corr: 3702035 PROFFITPEAK - Finished at Tue Mar 27 17:23:29 2018 PROFFITMAIN - Started at Tue Mar 27 17:23:29 2018 OTKP changes: 3412 2 4 6 OTKP changes: 3412 2 4 6 OTKP changes: 3412 2 4 6 No constraint UB - matrix: -0.025087 -0.079486 -0.015636 ( 0.000005 0.000005 0.000005 ) 0.072523 -0.029328 0.032919 ( 0.000005 0.000005 0.000005 ) -0.036245 -0.003614 0.076625 ( 0.000004 0.000004 0.000004 ) M - matrix: 0.007203 -0.000002 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000002 0.007191 0.000000 ( 0.000001 0.000001 0.000001 ) 0.000002 0.000000 0.007200 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.025087 -0.079486 -0.015636 ( 0.000005 0.000005 0.000005 ) 0.072523 -0.029328 0.032919 ( 0.000005 0.000005 0.000005 ) -0.036245 -0.003614 0.076625 ( 0.000004 0.000004 0.000004 ) M - matrix: 0.007197 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007197 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007197 ( 0.000000 0.000000 0.000000 ) UB fit with 3423 obs out of 3428 (total:3428,skipped:0) (99.85%) unit cell: 8.3576(5) 8.3643(5) 8.3595(4) 90.004(4) 90.019(4) 89.985(5) V = 584.37(6) unit cell: 8.36046(13) 8.36046(13) 8.36046(13) 90.0 90.0 90.0 V = 584.373(16) *** 3D integration started - run 1 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -77.13 ph= 0.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_1" UB fit with 426 obs out of 426 (total:426,skipped:0) (100.00%) UB - matrix: -0.024717 -0.079567 -0.015481 ( 0.000012 0.000010 0.000012 ) 0.072573 -0.028941 0.033070 ( 0.000012 0.000010 0.000011 ) -0.036177 -0.003512 0.076601 ( 0.000013 0.000011 0.000013 ) M - matrix: 0.007187 -0.000007 0.000011 ( 0.000002 0.000001 0.000001 ) -0.000007 0.007181 0.000006 ( 0.000001 0.000002 0.000001 ) 0.000011 0.000006 0.007201 ( 0.000001 0.000001 0.000002 ) unit cell: 8.3670(11) 8.3704(10) 8.3586(12) 90.045(11) 90.091(11) 89.947(11) V = 585.39(14) OTKP changes: 426 1 1 1 OTKP changes: 426 1 1 1 OTKP changes: 426 1 1 1 No constraint UB - matrix: -0.024714 -0.079631 -0.015563 ( 0.000012 0.000010 0.000012 ) 0.072643 -0.028927 0.033111 ( 0.000011 0.000010 0.000011 ) -0.036287 -0.003570 0.076687 ( 0.000013 0.000011 0.000013 ) M - matrix: 0.007205 -0.000004 0.000007 ( 0.000002 0.000001 0.000001 ) -0.000004 0.007191 0.000008 ( 0.000001 0.000002 0.000001 ) 0.000007 0.000008 0.007219 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.024714 -0.079631 -0.015563 ( 0.000012 0.000010 0.000012 ) 0.072643 -0.028927 0.033111 ( 0.000011 0.000010 0.000011 ) -0.036287 -0.003570 0.076687 ( 0.000013 0.000011 0.000013 ) M - matrix: 0.007196 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007196 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007196 ( 0.000000 0.000000 0.000001 ) UB fit with 426 obs out of 426 (total:426,skipped:0) (100.00%) unit cell: 8.3566(11) 8.3646(10) 8.3479(12) 90.061(11) 90.057(11) 89.970(11) V = 583.52(14) unit cell: 8.3564(4) 8.3564(4) 8.3564(4) 90.0 90.0 90.0 V = 583.52(4) Run 1 Omega scan: (-107.000 - 2.000,109 frames, 7.500 sec, 1.000 deg) at th=-30.951, ka=-77.000,ph=0.000 (rot geo dd=52.714) HKL list info: 738 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.024714 -0.079631 -0.015563 ( 0.000012 0.000010 0.000012 ) 0.072643 -0.028927 0.033111 ( 0.000011 0.000010 0.000011 ) -0.036287 -0.003570 0.076687 ( 0.000013 0.000011 0.000013 ) M - matrix: 0.007205 -0.000004 0.000007 ( 0.000002 0.000001 0.000001 ) -0.000004 0.007191 0.000008 ( 0.000001 0.000002 0.000001 ) 0.000007 0.000008 0.007219 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.024714 -0.079631 -0.015563 ( 0.000012 0.000010 0.000012 ) 0.072643 -0.028927 0.033111 ( 0.000011 0.000010 0.000011 ) -0.036287 -0.003570 0.076687 ( 0.000013 0.000011 0.000013 ) M - matrix: 0.007196 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007196 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007196 ( 0.000000 0.000000 0.000001 ) UB fit with 426 obs out of 426 (total:426,skipped:0) (100.00%) unit cell: 8.3566(11) 8.3646(10) 8.3479(12) 90.061(11) 90.057(11) 89.970(11) V = 583.52(14) unit cell: 8.3564(4) 8.3564(4) 8.3564(4) 90.0 90.0 90.0 V = 583.52(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 426 obs out of 426 (total:426,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! *** Best per run unit cell (run 1) ******* No constraint UB - matrix: -0.024714 -0.079631 -0.015563 ( 0.000012 0.000010 0.000012 ) 0.072643 -0.028927 0.033111 ( 0.000011 0.000010 0.000011 ) -0.036287 -0.003570 0.076687 ( 0.000013 0.000011 0.000013 ) M - matrix: 0.007205 -0.000004 0.000007 ( 0.000002 0.000001 0.000001 ) -0.000004 0.007191 0.000008 ( 0.000001 0.000002 0.000001 ) 0.000007 0.000008 0.007219 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.024714 -0.079631 -0.015563 ( 0.000012 0.000010 0.000012 ) 0.072643 -0.028927 0.033111 ( 0.000011 0.000010 0.000011 ) -0.036287 -0.003570 0.076687 ( 0.000013 0.000011 0.000013 ) M - matrix: 0.007196 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007196 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007196 ( 0.000000 0.000000 0.000001 ) UB fit with 426 obs out of 426 (total:426,skipped:0) (100.00%) unit cell: 8.3566(11) 8.3646(10) 8.3479(12) 90.061(11) 90.057(11) 89.970(11) V = 583.52(14) unit cell: 8.3564(4) 8.3564(4) 8.3564(4) 90.0 90.0 90.0 V = 583.52(4) *** End best per run unit cell (run 1) ******* Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_1" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -77.13 ph= 0.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=85, end=109, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_85.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_85.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_85.rpb Smart background used for integration: frame range= 5 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -77.13 ph= 0.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=85, end=109, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_1_85.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_1_85.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_1_85.rpb *** 3D integration started - run 2 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -50.13 ph= 99.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_2" UB fit with 394 obs out of 395 (total:395,skipped:0) (99.75%) UB - matrix: -0.024904 -0.079603 -0.015628 ( 0.000013 0.000015 0.000011 ) 0.072504 -0.029229 0.032885 ( 0.000015 0.000017 0.000012 ) -0.036291 -0.003714 0.076539 ( 0.000011 0.000012 0.000009 ) M - matrix: 0.007194 -0.000002 -0.000004 ( 0.000002 0.000002 0.000001 ) -0.000002 0.007205 -0.000001 ( 0.000002 0.000003 0.000001 ) -0.000004 -0.000001 0.007184 ( 0.000001 0.000001 0.000002 ) unit cell: 8.3626(14) 8.3565(14) 8.3686(10) 89.988(12) 89.967(11) 89.984(14) V = 584.81(16) OTKP changes: 395 1 1 1 OTKP changes: 395 1 1 1 OTKP changes: 395 1 1 1 No constraint UB - matrix: -0.024928 -0.079651 -0.015636 ( 0.000013 0.000015 0.000011 ) 0.072592 -0.029270 0.032858 ( 0.000016 0.000018 0.000013 ) -0.036280 -0.003737 0.076669 ( 0.000011 0.000012 0.000009 ) M - matrix: 0.007207 -0.000004 -0.000007 ( 0.000003 0.000002 0.000001 ) -0.000004 0.007215 -0.000003 ( 0.000002 0.000003 0.000001 ) -0.000007 -0.000003 0.007202 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.024928 -0.079651 -0.015636 ( 0.000013 0.000015 0.000011 ) 0.072592 -0.029270 0.032858 ( 0.000016 0.000018 0.000013 ) -0.036280 -0.003737 0.076669 ( 0.000011 0.000012 0.000009 ) M - matrix: 0.007201 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007201 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007201 ( 0.000000 0.000000 0.000001 ) UB fit with 395 obs out of 395 (total:395,skipped:0) (100.00%) unit cell: 8.3550(14) 8.3505(15) 8.3578(10) 89.978(12) 89.948(12) 89.971(14) V = 583.11(16) unit cell: 8.3544(3) 8.3544(3) 8.3544(3) 90.0 90.0 90.0 V = 583.11(4) Run 2 Omega scan: (-103.000 - -4.000,99 frames, 7.500 sec, 1.000 deg) at th=-30.951, ka=-50.000,ph=99.000 (rot geo dd=52.714) HKL list info: 667 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.024928 -0.079651 -0.015636 ( 0.000013 0.000015 0.000011 ) 0.072592 -0.029270 0.032858 ( 0.000016 0.000018 0.000013 ) -0.036280 -0.003737 0.076669 ( 0.000011 0.000012 0.000009 ) M - matrix: 0.007207 -0.000004 -0.000007 ( 0.000003 0.000002 0.000001 ) -0.000004 0.007215 -0.000003 ( 0.000002 0.000003 0.000001 ) -0.000007 -0.000003 0.007202 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.024928 -0.079651 -0.015636 ( 0.000013 0.000015 0.000011 ) 0.072592 -0.029270 0.032858 ( 0.000016 0.000018 0.000013 ) -0.036280 -0.003737 0.076669 ( 0.000011 0.000012 0.000009 ) M - matrix: 0.007201 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007201 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007201 ( 0.000000 0.000000 0.000001 ) UB fit with 395 obs out of 395 (total:395,skipped:0) (100.00%) unit cell: 8.3550(14) 8.3505(15) 8.3578(10) 89.978(12) 89.948(12) 89.971(14) V = 583.11(16) unit cell: 8.3544(3) 8.3544(3) 8.3544(3) 90.0 90.0 90.0 V = 583.11(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 395 obs out of 395 (total:395,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! *** Best per run unit cell (run 2) ******* No constraint UB - matrix: -0.024928 -0.079651 -0.015636 ( 0.000013 0.000015 0.000011 ) 0.072592 -0.029270 0.032858 ( 0.000016 0.000018 0.000013 ) -0.036280 -0.003737 0.076669 ( 0.000011 0.000012 0.000009 ) M - matrix: 0.007207 -0.000004 -0.000007 ( 0.000003 0.000002 0.000001 ) -0.000004 0.007215 -0.000003 ( 0.000002 0.000003 0.000001 ) -0.000007 -0.000003 0.007202 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.024928 -0.079651 -0.015636 ( 0.000013 0.000015 0.000011 ) 0.072592 -0.029270 0.032858 ( 0.000016 0.000018 0.000013 ) -0.036280 -0.003737 0.076669 ( 0.000011 0.000012 0.000009 ) M - matrix: 0.007201 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007201 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007201 ( 0.000000 0.000000 0.000001 ) UB fit with 395 obs out of 395 (total:395,skipped:0) (100.00%) unit cell: 8.3550(14) 8.3505(15) 8.3578(10) 89.978(12) 89.948(12) 89.971(14) V = 583.11(16) unit cell: 8.3544(3) 8.3544(3) 8.3544(3) 90.0 90.0 90.0 V = 583.11(4) *** End best per run unit cell (run 2) ******* Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_2" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -50.13 ph= 99.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=75, end=99, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_75.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_75.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_75.rpb Smart background used for integration: frame range= 5 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -50.13 ph= 99.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=75, end=99, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_2_75.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_2_75.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_2_75.rpb *** 3D integration started - run 3 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 150.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_3" UB fit with 454 obs out of 455 (total:455,skipped:0) (99.78%) UB - matrix: -0.025030 -0.079549 -0.015498 ( 0.000017 0.000015 0.000012 ) 0.072519 -0.029273 0.032999 ( 0.000011 0.000010 0.000009 ) -0.036293 -0.003604 0.076552 ( 0.000014 0.000012 0.000010 ) M - matrix: 0.007203 -0.000001 0.000003 ( 0.000002 0.000002 0.000001 ) -0.000001 0.007198 -0.000009 ( 0.000002 0.000002 0.000001 ) 0.000003 -0.000009 0.007189 ( 0.000001 0.000001 0.000002 ) unit cell: 8.3576(11) 8.3604(14) 8.3654(11) 89.928(12) 90.021(11) 89.993(12) V = 584.51(15) OTKP changes: 454 1 1 1 OTKP changes: 454 1 1 1 OTKP changes: 454 1 1 1 No constraint UB - matrix: -0.025073 -0.079612 -0.015464 ( 0.000016 0.000015 0.000012 ) 0.072570 -0.029311 0.032987 ( 0.000011 0.000010 0.000008 ) -0.036327 -0.003540 0.076649 ( 0.000014 0.000012 0.000010 ) M - matrix: 0.007215 -0.000002 -0.000003 ( 0.000002 0.000002 0.000001 ) -0.000002 0.007210 -0.000007 ( 0.000002 0.000002 0.000001 ) -0.000003 -0.000007 0.007202 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025073 -0.079612 -0.015464 ( 0.000016 0.000015 0.000012 ) 0.072570 -0.029311 0.032987 ( 0.000011 0.000010 0.000008 ) -0.036327 -0.003540 0.076649 ( 0.000014 0.000012 0.000010 ) M - matrix: 0.007202 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007202 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007202 ( 0.000000 0.000000 0.000001 ) UB fit with 454 obs out of 455 (total:455,skipped:0) (99.78%) unit cell: 8.3507(11) 8.3535(14) 8.3578(11) 89.943(12) 89.977(11) 89.981(12) V = 583.02(15) unit cell: 8.3540(4) 8.3540(4) 8.3540(4) 90.0 90.0 90.0 V = 583.02(4) Run 3 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=150.000 (rot geo dd=52.714) HKL list info: 724 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025073 -0.079612 -0.015464 ( 0.000016 0.000015 0.000012 ) 0.072570 -0.029311 0.032987 ( 0.000011 0.000010 0.000008 ) -0.036327 -0.003540 0.076649 ( 0.000014 0.000012 0.000010 ) M - matrix: 0.007215 -0.000002 -0.000003 ( 0.000002 0.000002 0.000001 ) -0.000002 0.007210 -0.000007 ( 0.000002 0.000002 0.000001 ) -0.000003 -0.000007 0.007202 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025073 -0.079612 -0.015464 ( 0.000016 0.000015 0.000012 ) 0.072570 -0.029311 0.032987 ( 0.000011 0.000010 0.000008 ) -0.036327 -0.003540 0.076649 ( 0.000014 0.000012 0.000010 ) M - matrix: 0.007202 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007202 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007202 ( 0.000000 0.000000 0.000001 ) UB fit with 454 obs out of 455 (total:455,skipped:0) (99.78%) unit cell: 8.3507(11) 8.3535(14) 8.3578(11) 89.943(12) 89.977(11) 89.981(12) V = 583.02(15) unit cell: 8.3540(4) 8.3540(4) 8.3540(4) 90.0 90.0 90.0 V = 583.02(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 454 obs out of 455 (total:455,skipped:0) (99.78%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! *** Best per run unit cell (run 3) ******* No constraint UB - matrix: -0.025073 -0.079612 -0.015464 ( 0.000016 0.000015 0.000012 ) 0.072570 -0.029311 0.032987 ( 0.000011 0.000010 0.000008 ) -0.036327 -0.003540 0.076649 ( 0.000014 0.000012 0.000010 ) M - matrix: 0.007215 -0.000002 -0.000003 ( 0.000002 0.000002 0.000001 ) -0.000002 0.007210 -0.000007 ( 0.000002 0.000002 0.000001 ) -0.000003 -0.000007 0.007202 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025073 -0.079612 -0.015464 ( 0.000016 0.000015 0.000012 ) 0.072570 -0.029311 0.032987 ( 0.000011 0.000010 0.000008 ) -0.036327 -0.003540 0.076649 ( 0.000014 0.000012 0.000010 ) M - matrix: 0.007202 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007202 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007202 ( 0.000000 0.000000 0.000001 ) UB fit with 454 obs out of 455 (total:455,skipped:0) (99.78%) unit cell: 8.3507(11) 8.3535(14) 8.3578(11) 89.943(12) 89.977(11) 89.981(12) V = 583.02(15) unit cell: 8.3540(4) 8.3540(4) 8.3540(4) 90.0 90.0 90.0 V = 583.02(4) *** End best per run unit cell (run 3) ******* Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_3" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 150.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_84.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_84.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_84.rpb Smart background used for integration: frame range= 5 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 150.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_3_84.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_3_84.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_3_84.rpb *** 3D integration started - run 4 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= -90.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_4" UB fit with 454 obs out of 454 (total:454,skipped:0) (100.00%) UB - matrix: -0.025041 -0.079548 -0.015717 ( 0.000008 0.000014 0.000013 ) 0.072431 -0.029390 0.032940 ( 0.000010 0.000016 0.000016 ) -0.036225 -0.003691 0.076570 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007186 -0.000003 0.000006 ( 0.000002 0.000001 0.000001 ) -0.000003 0.007205 -0.000000 ( 0.000001 0.000002 0.000002 ) 0.000006 -0.000000 0.007195 ( 0.000001 0.000002 0.000002 ) unit cell: 8.3676(12) 8.3561(13) 8.3621(12) 89.997(12) 90.046(12) 89.975(12) V = 584.68(15) OTKP changes: 452 1 1 1 OTKP changes: 452 1 1 1 OTKP changes: 452 1 1 1 No constraint UB - matrix: -0.025089 -0.079589 -0.015721 ( 0.000008 0.000014 0.000014 ) 0.072421 -0.029417 0.033007 ( 0.000009 0.000015 0.000015 ) -0.036318 -0.003732 0.076623 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007193 0.000002 0.000002 ( 0.000001 0.000001 0.000001 ) 0.000002 0.007214 -0.000006 ( 0.000001 0.000002 0.000002 ) 0.000002 -0.000006 0.007208 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.025089 -0.079589 -0.015721 ( 0.000008 0.000014 0.000014 ) 0.072421 -0.029417 0.033007 ( 0.000009 0.000015 0.000015 ) -0.036318 -0.003732 0.076623 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007198 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007198 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007198 ( 0.000000 0.000000 0.000001 ) UB fit with 453 obs out of 454 (total:454,skipped:0) (99.78%) unit cell: 8.3631(11) 8.3512(13) 8.3547(12) 89.954(12) 90.016(11) 90.015(12) V = 583.51(15) unit cell: 8.3563(4) 8.3563(4) 8.3563(4) 90.0 90.0 90.0 V = 583.51(5) Run 4 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=-90.000 (rot geo dd=52.714) HKL list info: 722 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025089 -0.079589 -0.015721 ( 0.000008 0.000014 0.000014 ) 0.072421 -0.029417 0.033007 ( 0.000009 0.000015 0.000015 ) -0.036318 -0.003732 0.076623 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007193 0.000002 0.000002 ( 0.000001 0.000001 0.000001 ) 0.000002 0.007214 -0.000006 ( 0.000001 0.000002 0.000002 ) 0.000002 -0.000006 0.007208 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.025089 -0.079589 -0.015721 ( 0.000008 0.000014 0.000014 ) 0.072421 -0.029417 0.033007 ( 0.000009 0.000015 0.000015 ) -0.036318 -0.003732 0.076623 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007198 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007198 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007198 ( 0.000000 0.000000 0.000001 ) UB fit with 453 obs out of 454 (total:454,skipped:0) (99.78%) unit cell: 8.3631(11) 8.3512(13) 8.3547(12) 89.954(12) 90.016(11) 90.015(12) V = 583.51(15) unit cell: 8.3563(4) 8.3563(4) 8.3563(4) 90.0 90.0 90.0 V = 583.51(5) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 454 obs out of 454 (total:454,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! *** Best per run unit cell (run 4) ******* No constraint UB - matrix: -0.025089 -0.079589 -0.015721 ( 0.000008 0.000014 0.000014 ) 0.072421 -0.029417 0.033007 ( 0.000009 0.000015 0.000015 ) -0.036318 -0.003732 0.076623 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007193 0.000002 0.000002 ( 0.000001 0.000001 0.000001 ) 0.000002 0.007214 -0.000006 ( 0.000001 0.000002 0.000002 ) 0.000002 -0.000006 0.007208 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.025089 -0.079589 -0.015721 ( 0.000008 0.000014 0.000014 ) 0.072421 -0.029417 0.033007 ( 0.000009 0.000015 0.000015 ) -0.036318 -0.003732 0.076623 ( 0.000008 0.000013 0.000013 ) M - matrix: 0.007198 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007198 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007198 ( 0.000000 0.000000 0.000001 ) UB fit with 453 obs out of 454 (total:454,skipped:0) (99.78%) unit cell: 8.3631(11) 8.3512(13) 8.3547(12) 89.954(12) 90.016(11) 90.015(12) V = 583.51(15) unit cell: 8.3563(4) 8.3563(4) 8.3563(4) 90.0 90.0 90.0 V = 583.51(5) *** End best per run unit cell (run 4) ******* Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_4" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= -90.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_84.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_84.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_84.rpb Smart background used for integration: frame range= 5 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= -90.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_4_84.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_4_84.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_4_84.rpb *** 3D integration started - run 5 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= -120.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_5" UB fit with 427 obs out of 428 (total:428,skipped:0) (99.77%) UB - matrix: -0.025241 -0.079463 -0.015743 ( 0.000011 0.000016 0.000017 ) 0.072395 -0.029420 0.032807 ( 0.000008 0.000011 0.000012 ) -0.036245 -0.003623 0.076654 ( 0.000007 0.000010 0.000011 ) M - matrix: 0.007192 0.000007 -0.000006 ( 0.000001 0.000001 0.000001 ) 0.000007 0.007193 0.000008 ( 0.000001 0.000003 0.000002 ) -0.000006 0.000008 0.007200 ( 0.000001 0.000002 0.000002 ) unit cell: 8.3639(10) 8.3632(14) 8.3592(10) 90.064(12) 89.953(10) 90.057(11) V = 584.72(14) OTKP changes: 427 1 1 1 OTKP changes: 427 1 1 1 OTKP changes: 427 1 1 1 No constraint UB - matrix: -0.025244 -0.079533 -0.015730 ( 0.000011 0.000016 0.000017 ) 0.072514 -0.029424 0.032819 ( 0.000008 0.000011 0.000012 ) -0.036213 -0.003667 0.076746 ( 0.000007 0.000010 0.000011 ) M - matrix: 0.007207 0.000007 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000007 0.007205 0.000004 ( 0.000001 0.000003 0.000002 ) -0.000002 0.000004 0.007214 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.025244 -0.079533 -0.015730 ( 0.000011 0.000016 0.000017 ) 0.072514 -0.029424 0.032819 ( 0.000008 0.000011 0.000012 ) -0.036213 -0.003667 0.076746 ( 0.000007 0.000010 0.000011 ) M - matrix: 0.007204 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007204 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007204 ( 0.000000 0.000000 0.000001 ) UB fit with 427 obs out of 428 (total:428,skipped:0) (99.77%) unit cell: 8.3552(10) 8.3565(14) 8.3508(10) 90.031(12) 89.982(10) 90.055(11) V = 583.05(14) unit cell: 8.3541(3) 8.3541(3) 8.3541(3) 90.0 90.0 90.0 V = 583.05(3) Run 5 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=-120.000 (rot geo dd=52.714) HKL list info: 685 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025244 -0.079533 -0.015730 ( 0.000011 0.000016 0.000017 ) 0.072514 -0.029424 0.032819 ( 0.000008 0.000011 0.000012 ) -0.036213 -0.003667 0.076746 ( 0.000007 0.000010 0.000011 ) M - matrix: 0.007207 0.000007 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000007 0.007205 0.000004 ( 0.000001 0.000003 0.000002 ) -0.000002 0.000004 0.007214 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.025244 -0.079533 -0.015730 ( 0.000011 0.000016 0.000017 ) 0.072514 -0.029424 0.032819 ( 0.000008 0.000011 0.000012 ) -0.036213 -0.003667 0.076746 ( 0.000007 0.000010 0.000011 ) M - matrix: 0.007204 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007204 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007204 ( 0.000000 0.000000 0.000001 ) UB fit with 427 obs out of 428 (total:428,skipped:0) (99.77%) unit cell: 8.3552(10) 8.3565(14) 8.3508(10) 90.031(12) 89.982(10) 90.055(11) V = 583.05(14) unit cell: 8.3541(3) 8.3541(3) 8.3541(3) 90.0 90.0 90.0 V = 583.05(3) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 427 obs out of 428 (total:428,skipped:0) (99.77%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! *** Best per run unit cell (run 5) ******* No constraint UB - matrix: 0.084889 0.000068 -0.000017 ( 0.000008 0.000012 0.000013 ) -0.000011 0.084875 0.000047 ( 0.000011 0.000016 0.000017 ) -0.000007 -0.000004 0.084939 ( 0.000006 0.000008 0.000009 ) M - matrix: 0.007206 0.000005 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000005 0.007204 0.000004 ( 0.000001 0.000003 0.000002 ) -0.000002 0.000004 0.007215 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: 0.084889 0.000068 -0.000017 ( 0.000008 0.000012 0.000013 ) -0.000011 0.084875 0.000047 ( 0.000011 0.000016 0.000017 ) -0.000007 -0.000004 0.084939 ( 0.000006 0.000008 0.000009 ) M - matrix: 0.007204 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007204 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007204 ( 0.000000 0.000000 0.000001 ) UB fit with 427 obs out of 428 (total:428,skipped:0) (99.77%) unit cell: 8.3556(8) 8.3570(16) 8.3507(9) 90.029(13) 89.984(9) 90.039(11) V = 583.11(14) unit cell: 8.3544(3) 8.3544(3) 8.3544(3) 90.0 90.0 90.0 V = 583.11(4) *** End best per run unit cell (run 5) ******* Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_5" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= -120.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_76.rpb Smart background used for integration: frame range= 5 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= -120.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_5_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_5_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_5_76.rpb *** 3D integration started - run 6 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 30.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_6" UB fit with 457 obs out of 459 (total:459,skipped:0) (99.56%) UB - matrix: -0.025319 -0.079469 -0.015668 ( 0.000011 0.000008 0.000010 ) 0.072464 -0.029463 0.032785 ( 0.000015 0.000011 0.000014 ) -0.036110 -0.003531 0.076635 ( 0.000013 0.000009 0.000012 ) M - matrix: 0.007196 0.000005 0.000005 ( 0.000002 0.000001 0.000002 ) 0.000005 0.007196 0.000009 ( 0.000001 0.000001 0.000001 ) 0.000005 0.000009 0.007193 ( 0.000002 0.000001 0.000002 ) unit cell: 8.3615(13) 8.3616(9) 8.3631(12) 90.068(10) 90.041(12) 90.036(11) V = 584.71(14) OTKP changes: 457 1 1 1 OTKP changes: 457 1 1 1 OTKP changes: 457 1 1 1 No constraint UB - matrix: -0.025318 -0.079493 -0.015744 ( 0.000011 0.000008 0.000010 ) 0.072522 -0.029506 0.032783 ( 0.000015 0.000012 0.000015 ) -0.036097 -0.003580 0.076748 ( 0.000012 0.000009 0.000012 ) M - matrix: 0.007203 0.000002 0.000006 ( 0.000002 0.000001 0.000002 ) 0.000002 0.007203 0.000010 ( 0.000001 0.000001 0.000001 ) 0.000006 0.000010 0.007213 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.025318 -0.079493 -0.015744 ( 0.000011 0.000008 0.000010 ) 0.072522 -0.029506 0.032783 ( 0.000015 0.000012 0.000015 ) -0.036097 -0.003580 0.076748 ( 0.000012 0.000009 0.000012 ) M - matrix: 0.007200 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007200 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007200 ( 0.000000 0.000000 0.000001 ) UB fit with 458 obs out of 459 (total:459,skipped:0) (99.78%) unit cell: 8.3572(14) 8.3577(9) 8.3518(12) 90.076(10) 90.045(12) 90.016(11) V = 583.34(14) unit cell: 8.3555(3) 8.3555(3) 8.3555(3) 90.0 90.0 90.0 V = 583.34(4) Run 6 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=30.000 (rot geo dd=52.714) HKL list info: 733 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025318 -0.079493 -0.015744 ( 0.000011 0.000008 0.000010 ) 0.072522 -0.029506 0.032783 ( 0.000015 0.000012 0.000015 ) -0.036097 -0.003580 0.076748 ( 0.000012 0.000009 0.000012 ) M - matrix: 0.007203 0.000002 0.000006 ( 0.000002 0.000001 0.000002 ) 0.000002 0.007203 0.000010 ( 0.000001 0.000001 0.000001 ) 0.000006 0.000010 0.007213 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.025318 -0.079493 -0.015744 ( 0.000011 0.000008 0.000010 ) 0.072522 -0.029506 0.032783 ( 0.000015 0.000012 0.000015 ) -0.036097 -0.003580 0.076748 ( 0.000012 0.000009 0.000012 ) M - matrix: 0.007200 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007200 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007200 ( 0.000000 0.000000 0.000001 ) UB fit with 458 obs out of 459 (total:459,skipped:0) (99.78%) unit cell: 8.3572(14) 8.3577(9) 8.3518(12) 90.076(10) 90.045(12) 90.016(11) V = 583.34(14) unit cell: 8.3555(3) 8.3555(3) 8.3555(3) 90.0 90.0 90.0 V = 583.34(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 458 obs out of 459 (total:459,skipped:0) (99.78%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! *** Best per run unit cell (run 6) ******* No constraint UB - matrix: -0.025318 -0.079493 -0.015744 ( 0.000011 0.000008 0.000010 ) 0.072522 -0.029506 0.032783 ( 0.000015 0.000012 0.000015 ) -0.036097 -0.003580 0.076748 ( 0.000012 0.000009 0.000012 ) M - matrix: 0.007203 0.000002 0.000006 ( 0.000002 0.000001 0.000002 ) 0.000002 0.007203 0.000010 ( 0.000001 0.000001 0.000001 ) 0.000006 0.000010 0.007213 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.025318 -0.079493 -0.015744 ( 0.000011 0.000008 0.000010 ) 0.072522 -0.029506 0.032783 ( 0.000015 0.000012 0.000015 ) -0.036097 -0.003580 0.076748 ( 0.000012 0.000009 0.000012 ) M - matrix: 0.007200 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007200 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007200 ( 0.000000 0.000000 0.000001 ) UB fit with 458 obs out of 459 (total:459,skipped:0) (99.78%) unit cell: 8.3572(14) 8.3577(9) 8.3518(12) 90.076(10) 90.045(12) 90.016(11) V = 583.34(14) unit cell: 8.3555(3) 8.3555(3) 8.3555(3) 90.0 90.0 90.0 V = 583.34(4) *** End best per run unit cell (run 6) ******* Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_6" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 30.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_84.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_84.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_84.rpb Smart background used for integration: frame range= 5 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 30.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_6_84.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_6_84.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_6_84.rpb *** 3D integration started - run 7 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 150.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_7" UB fit with 383 obs out of 383 (total:383,skipped:0) (100.00%) UB - matrix: -0.025229 -0.079359 -0.015700 ( 0.000015 0.000011 0.000012 ) 0.072356 -0.029543 0.032903 ( 0.000018 0.000014 0.000014 ) -0.036197 -0.003588 0.076633 ( 0.000017 0.000013 0.000014 ) M - matrix: 0.007182 -0.000006 0.000003 ( 0.000003 0.000002 0.000002 ) -0.000006 0.007183 -0.000001 ( 0.000002 0.000002 0.000002 ) 0.000003 -0.000001 0.007202 ( 0.000002 0.000002 0.000002 ) unit cell: 8.3696(16) 8.3688(12) 8.3582(14) 89.991(13) 90.023(15) 89.955(14) V = 585.44(17) OTKP changes: 383 1 1 1 OTKP changes: 383 1 1 1 OTKP changes: 383 1 1 1 No constraint UB - matrix: -0.025218 -0.079451 -0.015728 ( 0.000015 0.000011 0.000012 ) 0.072398 -0.029548 0.032905 ( 0.000018 0.000014 0.000015 ) -0.036248 -0.003683 0.076669 ( 0.000016 0.000013 0.000013 ) M - matrix: 0.007191 -0.000002 -0.000000 ( 0.000003 0.000002 0.000002 ) -0.000002 0.007199 -0.000005 ( 0.000002 0.000002 0.000002 ) -0.000000 -0.000005 0.007208 ( 0.000002 0.000002 0.000002 ) Constraint UB - matrix: -0.025218 -0.079451 -0.015728 ( 0.000015 0.000011 0.000012 ) 0.072398 -0.029548 0.032905 ( 0.000018 0.000014 0.000015 ) -0.036248 -0.003683 0.076669 ( 0.000016 0.000013 0.000013 ) M - matrix: 0.007197 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007197 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007197 ( 0.000000 0.000000 0.000001 ) UB fit with 383 obs out of 383 (total:383,skipped:0) (100.00%) unit cell: 8.3642(16) 8.3597(12) 8.3544(14) 89.960(13) 89.998(14) 89.983(14) V = 584.16(17) unit cell: 8.3594(4) 8.3594(4) 8.3594(4) 90.0 90.0 90.0 V = 584.16(4) Run 7 Omega scan: (-41.000 - 50.000,91 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=150.000 (rot geo dd=52.714) HKL list info: 618 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025218 -0.079451 -0.015728 ( 0.000015 0.000011 0.000012 ) 0.072398 -0.029548 0.032905 ( 0.000018 0.000014 0.000015 ) -0.036248 -0.003683 0.076669 ( 0.000016 0.000013 0.000013 ) M - matrix: 0.007191 -0.000002 -0.000000 ( 0.000003 0.000002 0.000002 ) -0.000002 0.007199 -0.000005 ( 0.000002 0.000002 0.000002 ) -0.000000 -0.000005 0.007208 ( 0.000002 0.000002 0.000002 ) Constraint UB - matrix: -0.025218 -0.079451 -0.015728 ( 0.000015 0.000011 0.000012 ) 0.072398 -0.029548 0.032905 ( 0.000018 0.000014 0.000015 ) -0.036248 -0.003683 0.076669 ( 0.000016 0.000013 0.000013 ) M - matrix: 0.007197 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007197 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007197 ( 0.000000 0.000000 0.000001 ) UB fit with 383 obs out of 383 (total:383,skipped:0) (100.00%) unit cell: 8.3642(16) 8.3597(12) 8.3544(14) 89.960(13) 89.998(14) 89.983(14) V = 584.16(17) unit cell: 8.3594(4) 8.3594(4) 8.3594(4) 90.0 90.0 90.0 V = 584.16(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 383 obs out of 383 (total:383,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! *** Best per run unit cell (run 7) ******* No constraint UB - matrix: -0.025218 -0.079451 -0.015728 ( 0.000015 0.000011 0.000012 ) 0.072398 -0.029548 0.032905 ( 0.000018 0.000014 0.000015 ) -0.036248 -0.003683 0.076669 ( 0.000016 0.000013 0.000013 ) M - matrix: 0.007191 -0.000002 -0.000000 ( 0.000003 0.000002 0.000002 ) -0.000002 0.007199 -0.000005 ( 0.000002 0.000002 0.000002 ) -0.000000 -0.000005 0.007208 ( 0.000002 0.000002 0.000002 ) Constraint UB - matrix: -0.025218 -0.079451 -0.015728 ( 0.000015 0.000011 0.000012 ) 0.072398 -0.029548 0.032905 ( 0.000018 0.000014 0.000015 ) -0.036248 -0.003683 0.076669 ( 0.000016 0.000013 0.000013 ) M - matrix: 0.007197 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007197 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007197 ( 0.000000 0.000000 0.000001 ) UB fit with 383 obs out of 383 (total:383,skipped:0) (100.00%) unit cell: 8.3642(16) 8.3597(12) 8.3544(14) 89.960(13) 89.998(14) 89.983(14) V = 584.16(17) unit cell: 8.3594(4) 8.3594(4) 8.3594(4) 90.0 90.0 90.0 V = 584.16(4) *** End best per run unit cell (run 7) ******* Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_7" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 150.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=67, end=91, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_67.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_67.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_67.rpb Smart background used for integration: frame range= 5 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 150.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=67, end=91, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_7_67.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_7_67.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_7_67.rpb *** 3D integration started - run 8 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 30.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_8" UB fit with 427 obs out of 428 (total:428,skipped:0) (99.77%) UB - matrix: -0.025345 -0.079363 -0.015676 ( 0.000018 0.000014 0.000016 ) 0.072356 -0.029533 0.032827 ( 0.000012 0.000009 0.000010 ) -0.036239 -0.003680 0.076625 ( 0.000013 0.000009 0.000011 ) M - matrix: 0.007191 0.000008 -0.000004 ( 0.000002 0.000002 0.000001 ) 0.000008 0.007184 -0.000007 ( 0.000002 0.000002 0.000002 ) -0.000004 -0.000007 0.007195 ( 0.000001 0.000002 0.000002 ) unit cell: 8.3643(12) 8.3684(14) 8.3622(11) 89.941(13) 89.966(11) 90.063(13) V = 585.32(15) OTKP changes: 426 1 1 1 OTKP changes: 426 1 1 1 OTKP changes: 426 1 1 1 No constraint UB - matrix: -0.025318 -0.079434 -0.015676 ( 0.000017 0.000013 0.000015 ) 0.072425 -0.029570 0.032917 ( 0.000012 0.000009 0.000010 ) -0.036323 -0.003599 0.076656 ( 0.000012 0.000009 0.000010 ) M - matrix: 0.007206 0.000000 -0.000004 ( 0.000002 0.000002 0.000001 ) 0.000000 0.007197 -0.000004 ( 0.000002 0.000002 0.000001 ) -0.000004 -0.000004 0.007205 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025318 -0.079434 -0.015676 ( 0.000017 0.000013 0.000015 ) 0.072425 -0.029570 0.032917 ( 0.000012 0.000009 0.000010 ) -0.036323 -0.003599 0.076656 ( 0.000012 0.000009 0.000010 ) M - matrix: 0.007202 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007202 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007202 ( 0.000000 0.000000 0.000001 ) UB fit with 426 obs out of 428 (total:428,skipped:0) (99.53%) unit cell: 8.3559(11) 8.3609(13) 8.3561(10) 89.968(12) 89.972(11) 90.002(13) V = 583.78(14) unit cell: 8.3576(3) 8.3576(3) 8.3576(3) 90.0 90.0 90.0 V = 583.78(4) Run 8 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=30.000 (rot geo dd=52.714) HKL list info: 688 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.025318 -0.079434 -0.015676 ( 0.000017 0.000013 0.000015 ) 0.072425 -0.029570 0.032917 ( 0.000012 0.000009 0.000010 ) -0.036323 -0.003599 0.076656 ( 0.000012 0.000009 0.000010 ) M - matrix: 0.007206 0.000000 -0.000004 ( 0.000002 0.000002 0.000001 ) 0.000000 0.007197 -0.000004 ( 0.000002 0.000002 0.000001 ) -0.000004 -0.000004 0.007205 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025318 -0.079434 -0.015676 ( 0.000017 0.000013 0.000015 ) 0.072425 -0.029570 0.032917 ( 0.000012 0.000009 0.000010 ) -0.036323 -0.003599 0.076656 ( 0.000012 0.000009 0.000010 ) M - matrix: 0.007202 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007202 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007202 ( 0.000000 0.000000 0.000001 ) UB fit with 426 obs out of 428 (total:428,skipped:0) (99.53%) unit cell: 8.3559(11) 8.3609(13) 8.3561(10) 89.968(12) 89.972(11) 90.002(13) V = 583.78(14) unit cell: 8.3576(3) 8.3576(3) 8.3576(3) 90.0 90.0 90.0 V = 583.78(4) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 426 obs out of 428 (total:428,skipped:0) (99.53%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! *** Best per run unit cell (run 8) ******* No constraint UB - matrix: -0.025318 -0.079434 -0.015676 ( 0.000017 0.000013 0.000015 ) 0.072425 -0.029570 0.032917 ( 0.000012 0.000009 0.000010 ) -0.036323 -0.003599 0.076656 ( 0.000012 0.000009 0.000010 ) M - matrix: 0.007206 0.000000 -0.000004 ( 0.000002 0.000002 0.000001 ) 0.000000 0.007197 -0.000004 ( 0.000002 0.000002 0.000001 ) -0.000004 -0.000004 0.007205 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.025318 -0.079434 -0.015676 ( 0.000017 0.000013 0.000015 ) 0.072425 -0.029570 0.032917 ( 0.000012 0.000009 0.000010 ) -0.036323 -0.003599 0.076656 ( 0.000012 0.000009 0.000010 ) M - matrix: 0.007202 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007202 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007202 ( 0.000000 0.000000 0.000001 ) UB fit with 426 obs out of 428 (total:428,skipped:0) (99.53%) unit cell: 8.3559(11) 8.3609(13) 8.3561(10) 89.968(12) 89.972(11) 90.002(13) V = 583.78(14) unit cell: 8.3576(3) 8.3576(3) 8.3576(3) 90.0 90.0 90.0 V = 583.78(4) *** End best per run unit cell (run 8) ******* Writing tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_8" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 30.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_76.rpb Smart background used for integration: frame range= 5 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 30.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_1.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_1.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_26.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_26.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_51.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_51.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Using background file D:\Data\xs1714a\tmp\xs1714a_back_8_76.img BACKGROUND INFO: Using background sigma file D:\Data\xs1714a\tmp\xs1714a_backsig_8_76.img BACKGROUND INFO: Using background info file D:\Data\xs1714a\tmp\xs1714a_back_8_76.rpb Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_1" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_2" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_3" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_4" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_5" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_6" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_7" Reading tabbin file: "D:\Data\xs1714a\tmp\xs1714a_proffitpeak_8" PROFFIT INFO: Final refinement of average UB and unit cell No constraint UB - matrix: -0.025102 -0.079488 -0.015650 ( 0.000005 0.000005 0.000005 ) 0.072539 -0.029356 0.032921 ( 0.000006 0.000006 0.000006 ) -0.036260 -0.003629 0.076659 ( 0.000004 0.000004 0.000004 ) M - matrix: 0.007207 -0.000003 0.000001 ( 0.000001 0.000001 0.000001 ) -0.000003 0.007193 -0.000001 ( 0.000001 0.000001 0.000001 ) 0.000001 -0.000001 0.007205 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.025102 -0.079488 -0.015650 ( 0.000005 0.000005 0.000005 ) 0.072539 -0.029356 0.032921 ( 0.000006 0.000006 0.000006 ) -0.036260 -0.003629 0.076659 ( 0.000004 0.000004 0.000004 ) M - matrix: 0.007200 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007200 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007200 ( 0.000000 0.000000 0.000000 ) UB fit with 3423 obs out of 3428 (total:3428,skipped:0) (99.85%) unit cell: 8.3553(5) 8.3631(5) 8.3561(4) 89.995(4) 90.010(5) 89.980(5) V = 583.89(6) unit cell: 8.35815(13) 8.35815(13) 8.35815(13) 90.0 90.0 90.0 V = 583.888(15) Writing tabbin file: "D:\Data\xs1714a\xs1714a_proffitpeak" Discarded reflections: 69 reflections under beam stop or inside a detector rejection region 29 reflections due to overflow Merging .rrpprof files... Adding file D:\Data\xs1714a\tmp\xs1714a_1.rrpprof Adding file D:\Data\xs1714a\tmp\xs1714a_2.rrpprof Adding file D:\Data\xs1714a\tmp\xs1714a_3.rrpprof Adding file D:\Data\xs1714a\tmp\xs1714a_4.rrpprof Adding file D:\Data\xs1714a\tmp\xs1714a_5.rrpprof Adding file D:\Data\xs1714a\tmp\xs1714a_6.rrpprof Adding file D:\Data\xs1714a\tmp\xs1714a_7.rrpprof Adding file D:\Data\xs1714a\tmp\xs1714a_8.rrpprof 4577 reflections saved to the file D:\Data\xs1714a\test.rrpprof PROFFITMAIN - Finished at Tue Mar 27 17:24:10 2018 * * * CRYSALIS DATA REDUCTION FINALIZING (39.29c (release 19-06-2017)) * * * INPUT: D:\Data\xs1714a\test.rrpprof OUTPUT: D:\Data\xs1714a\test Laue class: 4/m3bar2/m - Friedel mate is equivalent Lattice type: F-lattice (extinction condition applied) Resolution limits (Ang): 1000.0000- 0.6000 Negative intensity sigma limit: -3.0 Scan speed scaling applied! Run 1 Omega scan: (-107.000 - 2.000,109 frames, 7.500 sec, 1.000 deg) at th=-30.951, ka=-77.000,ph=0.000 (rot geo dd=52.714) Run 2 Omega scan: (-103.000 - -4.000,99 frames, 7.500 sec, 1.000 deg) at th=-30.951, ka=-50.000,ph=99.000 (rot geo dd=52.714) Run 3 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=150.000 (rot geo dd=52.714) Run 4 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=-90.000 (rot geo dd=52.714) Run 5 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=-120.000 (rot geo dd=52.714) Run 6 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=77.000,ph=30.000 (rot geo dd=52.714) Run 7 Omega scan: (-41.000 - 50.000,91 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=150.000 (rot geo dd=52.714) Run 8 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec, 1.000 deg) at th=31.107, ka=-57.000,ph=30.000 (rot geo dd=52.714) PROFFIT INFO: signal sum: min=167.0000 max=22866916.0000 PROFFIT INFO: signal sum lp corr: min=366.2653 max=3191380.6907 PROFFIT INFO: background sum: min=600.0000 max=25493.0000 PROFFIT INFO: background sum sig2: min=554.0000 max=12311.0000 PROFFIT INFO: num of signal pixels: min=50 max=562 PROFFIT INFO: Inet: min=586.0245 max=5106209.5000 PROFFIT INFO: sig(Inet): min=124.4063 max=47837.1055 PROFFIT INFO: Inet/sig(Inet): min=0.93 max=248.27 I/Sigma < 0 1 2 3 4 8 16 32 64 128 max N(Refl) 0 6 59 231 503 937 1048 1877 3044 4198 4577 Percent 0.0 0.1 1.3 5.0 11.0 20.5 22.9 41.0 66.5 91.7 100.0 Overlap statistics (higher percentage means higher overlapping) Percent frequency relative 0- 10 4577 100.00 (completely separated) 10- 20 0 0.00 20- 30 0 0.00 30- 40 0 0.00 40- 50 0 0.00 50- 60 0 0.00 60- 70 0 0.00 70- 80 0 0.00 80- 90 0 0.00 90-100 0 0.00 (completely overlapped) Overall 4577 100.00% Overall 0.00% overlapped pixels All reflections intensity statistics mean mean % intensity # F2 F2/sig(F2) >3*F2/sig(F2) ------------------------------------------------------------------------------------ 5106210- 1111766 457 1819982.62 120.55 100.00 1110554- 621334 457 834506.23 103.90 100.00 621333- 259910 457 410100.27 91.90 100.00 259862- 166342 457 200083.80 73.34 100.00 166298- 118494 457 141525.35 51.72 100.00 118316- 89001 457 103252.85 36.80 100.00 88998- 62451 457 77164.09 28.96 100.00 62354- 5095 457 34953.61 18.74 100.00 5084- 2720 457 3594.58 5.18 96.94 2712- 586 464 1918.14 3.65 53.23 ------------------------------------------------------------------------------------ 5106210- 586 4577 362156.37 53.40 94.95 All reflections resolution statistics mean mean % resolution # F2 F2/sig(F2) >3*F2/sig(F2) ------------------------------------------------------------------------------------ 4.82- 1.41 457 752098.55 88.90 100.00 1.41- 1.16 457 439123.52 59.23 98.91 1.11- 0.98 457 567064.75 71.78 96.28 0.98- 0.91 457 340252.48 59.38 92.78 0.91- 0.82 457 437882.69 68.58 98.47 0.82- 0.76 457 238952.09 41.70 96.06 0.76- 0.72 457 264569.78 44.77 97.81 0.72- 0.67 457 269043.01 41.92 84.68 0.67- 0.64 457 161596.40 29.55 93.44 0.64- 0.60 464 154166.26 28.55 91.16 ------------------------------------------------------------------------------------ 4.82- 0.60 4577 362156.37 53.40 94.95 SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7) (C) 2005-2016 Rigaku Oxford Diffraction Output file (*.dat):D:\Data\xs1714a\plots_red\test_absscale.dat Started at Tue Mar 27 17:24:11 2018 Sorting 4577 observations 78 unique observations with > 7.00 F2/sig(F2) 4577 observations in 8 runs Run # start # end # total # 1 0 108 109 2 1 98 207 3 0 106 314 4 1 107 421 5 0 98 520 6 0 106 627 7 0 89 717 8 1 99 816 Total number of frames 816 Maximum number of 78 frame scales suggested for reliable scaling Glued frame scales: 11 frame = 1 scale 4577 observations in 8 runs Run # start # end # total # 1 0 9 10 2 0 8 19 3 0 9 29 4 0 9 39 5 0 8 48 6 0 9 58 7 0 8 67 8 0 9 77 Total number of frames 77 3674 observations > 7.00 F2/sig(F2) 3674 observations in 8 runs Run # start # end # total # 1 0 9 10 2 0 8 19 3 0 9 29 4 0 9 39 5 0 8 48 6 0 9 58 7 0 8 67 8 0 9 77 Total number of frames 77 Removing 'redundancy=1' reflections Average redundancy: 42.7 (Out of 3674 removed 4 = 3670, unique = 86) SCALE3 ABSPACK SYMMETRY INFORMATION Using point Laue symmetry! Flags: friedel mate:1; friedel mate on for non-centro:1 Laue group (Hermann Mauguin): 4/m3bar2/m 3670 observations in 8 runs Run # start # end # total # 1 0 9 10 2 0 8 19 3 0 9 29 4 0 9 39 5 0 8 48 6 0 9 58 7 0 8 67 8 0 9 77 Total number of frames 77 86 unique data precomputed (should be 86) 86 unique data with 3670 observations Determining an optimal absorption correction model Removing 'redundancy=1' reflections Average redundancy: 42.7 (Out of 3670 removed 0 = 3670, unique = 86) 86 unique data precomputed (should be 86) 86 unique data with 3670 observations RMS deviation of equivalent data = 0.25912 Rint = 0.20326 6 observations identified as outliers and rejected Too little observations for validation data set Test data: Rint= 0.19970, wR= 0.27403 Trying model 1 (ne=2, no=0)... Results: Rint= 0.15633, wR= 0.20451, Acormin=0.596, Acormax=1.318, Acor_av=0.997 F test: Probability=1.000, F= 1.629 Trying model 2 (ne=2, no=1)... Results: Rint= 0.13583, wR= 0.17612, Acormin=0.575, Acormax=1.386, Acor_av=0.973 F test: Probability=1.000, F= 1.324 Trying model 3 (ne=4, no=0)... Results: Rint= 0.13459, wR= 0.18023, Acormin=0.594, Acormax=1.501, Acor_av=0.977 F test: Probability=0.691, F= 1.017 Trying model 4 (ne=4, no=1)... Results: Rint= 0.11208, wR= 0.15289, Acormin=0.560, Acormax=1.475, Acor_av=0.960 F test: Probability=1.000, F= 1.465 Trying model 5 (ne=4, no=3)... Results: Rint= 0.10534, wR= 0.13980, Acormin=0.518, Acormax=1.548, Acor_av=0.964 F test: Probability=1.000, F= 1.130 Trying model 6 (ne=6, no=0)... Results: Rint= 0.12464, wR= 0.16792, Acormin=0.598, Acormax=1.592, Acor_av=0.981 F test: Probability=0.000, F= 0.714 Trying model 7 (ne=6, no=1)... Results: Rint= 0.10587, wR= 0.14306, Acormin=0.539, Acormax=1.582, Acor_av=0.962 F test: Probability=0.000, F= 0.988 Trying model 8 (ne=6, no=3)... Results: Rint= 0.09655, wR= 0.13033, Acormin=0.492, Acormax=1.666, Acor_av=0.970 F test: Probability=1.000, F= 1.186 Trying model 9 (ne=6, no=5)... Results: Rint= 0.09313, wR= 0.12474, Acormin=0.385, Acormax=1.541, Acor_av=0.892 F test: Probability=0.980, F= 1.072 Trying model 10 (ne=8, no=0)... Results: Rint= 0.11803, wR= 0.15376, Acormin=0.456, Acormax=1.446, Acor_av=0.858 F test: Probability=0.000, F= 0.623 Trying model 11 (ne=8, no=1)... Results: Rint= 0.10741, wR= 0.14239, Acormin=0.521, Acormax=1.549, Acor_av=0.890 F test: Probability=0.000, F= 0.752 Trying model 12 (ne=8, no=3)... Results: Rint= 0.10571, wR= 0.13680, Acormin=0.070, Acormax=0.292, Acor_av=0.159 F test: Probability=0.000, F= 0.775 Trying model 13 (ne=8, no=5)... Results: Rint= 0.09674, wR= 0.12763, Acormin=0.071, Acormax=0.317, Acor_av=0.173 F test: Probability=0.000, F= 0.922 Trying model 14 (ne=8, no=7)... Results: Rint= 0.08720, wR= 0.11694, Acormin=0.063, Acormax=0.337, Acor_av=0.183 F test: Probability=1.000, F= 1.130 Final absorption model (ne=6, no=5): Rint= 0.09313, Acormin=0.385, Acormax=1.541, Acor_av=0.892 Combined refinement in use Rint: 0.20336 There are 77 active scales (one needs to be fixed) Refinement control: frame scale #74 fixed Refinement control: frame scale esd restraint = 0.20000 Absorption correction model - max even order: 6, max odd order: 5 (48 parameters) Refinement control: 124 pars with 7750 matrix size Enough LS memory for 4 threads! Cycle 1 wR= 0.25912 Using Levenberg-Marquardt: 0.00010 New wR= 0.08269 There are no clusters with unrefined scales! Interpolation skipped! Rint for refined data: 0.20326 with corrections 0.06574 Rint for all data: 0.20336 with corrections 0.06595 1 observations identified as outliers and rejected Cycle 2 wR= 0.08256 Using Levenberg-Marquardt: 0.00001 New wR= 0.07525 There are no clusters with unrefined scales! Interpolation skipped! Rint for refined data: 0.20237 with corrections 0.05921 Rint for all data: 0.20336 with corrections 0.05956 0 observations identified as outliers and rejected Cycle 3 wR= 0.07525 Using Levenberg-Marquardt: 0.00000 New wR= 0.07233 There are no clusters with unrefined scales! Interpolation skipped! Rint for refined data: 0.20237 with corrections 0.05684 Rint for all data: 0.20336 with corrections 0.05718 0 observations identified as outliers and rejected Cycle 4 wR= 0.07233 Using Levenberg-Marquardt: 0.00000 New wR= 0.07060 There are no clusters with unrefined scales! Interpolation skipped! Rint for refined data: 0.20237 with corrections 0.05549 Rint for all data: 0.20336 with corrections 0.05582 0 observations identified as outliers and rejected Cycle 5 wR= 0.07060 Using Levenberg-Marquardt: 0.00000 New wR= 0.06942 There are no clusters with unrefined scales! Interpolation skipped! Rint for refined data: 0.20237 with corrections 0.05459 Rint for all data: 0.20336 with corrections 0.05492 0 observations identified as outliers and rejected Final wR= 0.06942 Final frame scales: Min= 0.7341 Max= 1.3160 Final absorption correction factors: Amin= 0.4913 Amax= 1.4382 PROFFIT INFO: Inet (after scale3 abspack): min=607.0700 max=4234865.5000 PROFFIT INFO: sig(Inet) (after scale3 abspack): min=134.8052 max=52723.1641 ****************************************************************************** * E R R O R M O D E L C A L C U L A T I O N * ****************************************************************************** Input file: D:\Data\xs1714a\test.tmp Laue: 13, Friedel: 1 Min/max for: run:1/8 frame:1/109 4577 reflections read from tmp file 1170 reflections are rejected (1170 as outliers, 0 as groups of 1 refl) Redundancy: 1 2 3 4 5 6 7 8 9 10+ Number of groups: 0 0 1 2 1 2 0 0 2 91 Initial Chi^2= 0.43345 Negative value encountered! Resetting parameters to initial values... Cycle 1, Chi^2= 0.87984 Current error model SIG(F2)^2 = 155.82*I_RAW + 0.00*I_BACK+(0.02124*)^2 Cycle 2, Chi^2= 1.00033 Current error model SIG(F2)^2 = 126.05*I_RAW + 0.00*I_BACK+(0.02181*)^2 Cycle 3, Chi^2= 1.00006 Current error model SIG(F2)^2 = 127.90*I_RAW + 0.00*I_BACK+(0.02148*)^2 Cycle 4, Chi^2= 0.99999 Current error model SIG(F2)^2 = 127.64*I_RAW + 0.00*I_BACK+(0.02153*)^2 Final Chi^2= 0.99999 Final error model SIG(F2)^2 = 127.64*I_RAW + 0.00*I_BACK+(0.02153*)^2 ************************************************* All reflections intensity statistics mean mean % intensity # F2 F2/sig(F2) >3*F2/sig(F2) ------------------------------------------------------------------------------------ 4234866- 1070024 457 1705645.67 43.22 100.00 1066773- 595239 457 793742.04 36.34 100.00 594700- 247250 457 397123.25 34.49 100.00 247219- 149157 457 189178.95 30.66 100.00 149150- 121020 457 134315.67 24.57 100.00 120980- 85146 457 101060.27 19.28 100.00 85135- 65172 457 75377.16 16.07 100.00 65149- 4616 457 37352.06 11.43 100.00 4612- 2538 457 3352.82 4.30 92.12 2536- 607 464 1943.73 3.54 62.07 ------------------------------------------------------------------------------------ 4234866- 607 4577 343386.16 22.36 95.37 All reflections resolution statistics mean mean % resolution # F2 F2/sig(F2) >3*F2/sig(F2) ------------------------------------------------------------------------------------ 4.82- 1.41 457 745983.49 34.55 100.00 1.41- 1.16 457 410004.33 25.99 98.69 1.11- 0.98 457 548010.46 27.41 96.94 0.98- 0.91 457 305489.34 22.69 93.44 0.91- 0.82 457 426561.04 25.94 98.47 0.82- 0.76 457 218332.08 18.12 95.40 0.76- 0.72 457 241757.02 20.12 98.03 0.72- 0.67 457 249697.55 19.16 86.87 0.67- 0.64 457 150327.36 14.97 94.31 0.64- 0.60 464 140802.01 14.79 91.59 ------------------------------------------------------------------------------------ 4.82- 0.60 4577 343386.16 22.36 95.37 All reflections cumulative resolution statistics mean mean % resolution # F2 F2/sig(F2) >3*F2/sig(F2) ------------------------------------------------------------------------------------ 4.82- 1.41 457 745983.49 34.55 100.00 4.82- 1.16 914 577993.91 30.27 99.34 4.82- 0.98 1371 567999.43 29.32 98.54 4.82- 0.91 1828 502371.91 27.66 97.26 4.82- 0.82 2285 487209.73 27.32 97.51 4.82- 0.76 2742 442396.79 25.78 97.16 4.82- 0.72 3199 413733.97 24.97 97.28 4.82- 0.67 3656 393229.41 24.25 95.98 4.82- 0.64 4113 366240.30 23.22 95.79 4.82- 0.60 4577 343386.16 22.36 95.37 ------------------------------------------------------------------------------------ 4.82- 0.60 4577 343386.16 22.36 95.37 Scale applied to data: s=0.236135 (maximum obs:4234865.500,used system gain:90.0,electrons/ADU:2.10)! Without outlier rejection... Rint 0.055; Rsigma 0.029: data 4577 -> merged 99 With outlier rejection... Rint 0.055; Rsigma 0.029: data 4572 -> merged 99 Rejected total: 5, method kkm 3, method Blessing 2 Completeness direct cell (a, b, c) = (8.358, 8.358, 8.358), (alpha, beta, gamma) = (90.000, 90.000, 90.000) wavelength: 0.709300 dmin, dmax value (Ang): 0.603197, 4.825578 completeness table (Laue group: Fm-3m, Friedel couples are equivalent) range data theory redun '%' total 8.36 - 1.71 10 10 30.80 100.00 308 1.61 - 1.21 10 10 44.90 100.00 449 1.17 - 1.01 10 10 57.30 100.00 573 0.99 - 0.89 10 10 55.40 100.00 554 0.88 - 0.81 10 10 52.70 100.00 527 0.81 - 0.74 10 10 46.20 100.00 462 0.73 - 0.71 10 10 50.70 100.00 507 0.70 - 0.66 10 10 42.20 100.00 422 0.65 - 0.64 10 10 39.10 100.00 391 0.63 - 0.60 10 10 38.10 100.00 381 --------------------------------------------------------------- 8.36 - 0.60 100 100 45.74 100.00 4574 Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only! Mean F2 and F2/sig(F2) are given for all measured values! Note: The RsigmaA values are computed for all measured values! Help: For more information about computations of rint and rsigma please look into Crysalis help: file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html Statistics vs intensity - point group symmetry: Fm-3m # # # average mean mean intensity measured kept unique redundancy F2 F2/sig(F2) Rint Rsigma --------------------------------------------------------------------------------------------- 3692415- 252351 1420 1420 33 43.0 940324.00 37.80 0.054 0.070 226583- 71606 1737 1737 33 52.6 122977.60 22.53 0.058 0.077 65611- 1759 1420 1415 33 42.9 16068.94 6.69 0.096 0.121 ------------------------------------------------------------------------------------------- 3692415- 1759 4577 4572 99 46.2 343746.66 22.37 0.055 0.072 Statistics vs resolution - point group symmetry: Fm-3m resolu- # # # average mean mean tion(A) measured kept unique redundancy F2 F2/sig(F2) Rint Rsigma RsigmaA ------------------------------------------------------------------------------------------------------ inf-0.97 1514 1509 33 45.7 552677.53 29.41 0.048 0.066 0.025 0.96-0.72 1696 1696 33 51.4 293208.70 21.13 0.053 0.067 0.031 0.71-0.60 1367 1367 33 41.4 175813.74 16.13 0.083 0.100 0.040 ------------------------------------------------------------------------------------------------------ inf-0.60 4577 4572 99 46.2 343746.66 22.37 0.055 0.072 0.029 Statistics vs resolution (taking redundancy into account) - point group symmetry: Fm-3m resolu- # # # % average mean mean tion(A) kept theory unique complete redundancy F2 F2/sig(F2) Rint RsigmaB -------------------------------------------------------------------------------------------- inf-0.97 1509 33 33 100.0 45.7 552677.53 220.77 0.048 0.005 0.96-0.72 1696 33 33 100.0 51.4 293208.70 161.14 0.053 0.005 0.71-0.60 1367 33 33 100.0 41.4 175813.74 110.51 0.083 0.007 -------------------------------------------------------------------------------------------- inf-0.60 4572 99 99 100.0 46.2 343746.66 165.68 0.055 0.005 Reading tabbin file: "D:\Data\xs1714a\xs1714a_proffitpeak" Data reduction ended at Tue Mar 27 17:24:12 2018 WD P/CAL INFO: D:\Data\xs1714a\xs1714a_cracker.par written Instrument model: dd: 52.80, x0: 1027.32, y0: 1024.79, beam: -0.02, o0: 0.03, t0: -0.16, k0: -0.13 DC UNWARP INFO: 6 line(s) successfully appended! * * * CRYSALIS UNWARP * * * Unwarping started at Tue Mar 27 17:25:00 2018 UNWARP INFO: Start of layer extraction Layer 1: O: 0.000 0.000 0.000; L1: 1.000 0.000 0.000; L2: 0.000 1.000 0.000 UNWARP INFO: run 1 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=-31.107 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=85, end=109, UNWARP INFO: run 2 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=-31.107 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=75, end=99, UNWARP INFO: run 3 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, UNWARP INFO: run 4 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, UNWARP INFO: run 5 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=76, end=100, UNWARP INFO: run 6 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, UNWARP INFO: run 7 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=67, end=91, UNWARP INFO: run 8 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=76, end=100, Layer 1: O: 0.000 0.000 0.000; L1: 1.000 0.000 0.000; L2: 0.000 1.000 0.000 File: D:\Data\xs1714a\unwarp\xs1714a_hk0.img UNWARP INFO: Start of layer extraction Layer 2: O: 0.000 0.000 1.000; L1: 1.000 0.000 0.000; L2: 0.000 1.000 0.000 UNWARP INFO: run 1 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=-31.107 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=85, end=109, UNWARP INFO: run 2 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=-31.107 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=75, end=99, UNWARP INFO: run 3 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, UNWARP INFO: run 4 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, UNWARP INFO: run 5 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=76, end=100, UNWARP INFO: run 6 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, UNWARP INFO: run 7 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=67, end=91, UNWARP INFO: run 8 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=76, end=100, Layer 2: O: 0.000 0.000 1.000; L1: 1.000 0.000 0.000; L2: 0.000 1.000 0.000 File: D:\Data\xs1714a\unwarp\xs1714a_hk1.img UNWARP INFO: Start of layer extraction Layer 3: O: 0.000 0.000 0.000; L1: 1.000 0.000 0.000; L2: 0.000 0.000 1.000 UNWARP INFO: run 1 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=-31.107 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=85, end=109, UNWARP INFO: run 2 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=-31.107 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=75, end=99, UNWARP INFO: run 3 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, UNWARP INFO: run 4 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, UNWARP INFO: run 5 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=76, end=100, UNWARP INFO: run 6 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, UNWARP INFO: run 7 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=67, end=91, UNWARP INFO: run 8 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=76, end=100, Layer 3: O: 0.000 0.000 0.000; L1: 1.000 0.000 0.000; L2: 0.000 0.000 1.000 File: D:\Data\xs1714a\unwarp\xs1714a_h0l.img UNWARP INFO: Start of layer extraction Layer 4: O: 0.000 1.000 0.000; L1: 1.000 0.000 0.000; L2: 0.000 0.000 1.000 UNWARP INFO: run 1 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=-31.107 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=85, end=109, UNWARP INFO: run 2 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=-31.107 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=75, end=99, UNWARP INFO: run 3 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, UNWARP INFO: run 4 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, UNWARP INFO: run 5 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=76, end=100, UNWARP INFO: run 6 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, UNWARP INFO: run 7 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=67, end=91, UNWARP INFO: run 8 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=76, end=100, Layer 4: O: 0.000 1.000 0.000; L1: 1.000 0.000 0.000; L2: 0.000 0.000 1.000 File: D:\Data\xs1714a\unwarp\xs1714a_h1l.img UNWARP INFO: Start of layer extraction Layer 5: O: 0.000 0.000 0.000; L1: 0.000 1.000 0.000; L2: 0.000 0.000 1.000 UNWARP INFO: run 1 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=-31.107 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=85, end=109, UNWARP INFO: run 2 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=-31.107 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=75, end=99, UNWARP INFO: run 3 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, UNWARP INFO: run 4 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, UNWARP INFO: run 5 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=76, end=100, UNWARP INFO: run 6 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, UNWARP INFO: run 7 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=67, end=91, UNWARP INFO: run 8 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=76, end=100, Layer 5: O: 0.000 0.000 0.000; L1: 0.000 1.000 0.000; L2: 0.000 0.000 1.000 File: D:\Data\xs1714a\unwarp\xs1714a_0kl.img UNWARP INFO: Start of layer extraction Layer 6: O: 1.000 0.000 0.000; L1: 0.000 1.000 0.000; L2: 0.000 0.000 1.000 UNWARP INFO: run 1 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=-31.107 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Ranges - Red run list: start=1, end=109, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=85, end=109, UNWARP INFO: run 2 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=-31.107 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=75, end=99, UNWARP INFO: run 3 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, UNWARP INFO: run 4 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, UNWARP INFO: run 5 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=76, end=100, UNWARP INFO: run 6 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=76, end=100, BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, UNWARP INFO: run 7 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=67, end=91, UNWARP INFO: run 8 started with pixels for extraction CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Computing L P COS3 correction map at th=30.951 deg Attention: Incidence angle correction applied: 3.000 power of 1/cos(alpha) Incidence angle correction: min= 1.0000 max= 4.6537 BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=1, end=25, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=26, end=50, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=51, end=75, BACKGROUND INFO: Ranges - Red run list: start=1, end=100, width=1.000 - Required frames: #=25, start=76, end=100, Layer 6: O: 1.000 0.000 0.000; L1: 0.000 1.000 0.000; L2: 0.000 0.000 1.000 File: D:\Data\xs1714a\unwarp\xs1714a_1kl.img Unwarping ended at Tue Mar 27 17:26:20 2018 System 'CLOSE MESSAGE' intercepted at Tue Mar 27 17:26:22 2018 WD P/CAL INFO: D:\Data\xs1714a\xs1714a_cracker.par written Instrument model: dd: 52.80, x0: 1027.32, y0: 1024.79, beam: -0.02, o0: 0.03, t0: -0.16, k0: -0.13