VERSION 6 Wed Nov 10 15:42:12 2010 DESCR Single crystal GSAS exercise HSTRY 1 CAD4RD Win32 Oct 09 15:27:55 2011 HSTRY 2 EXPEDT Win32 Oct 09 15:27:59 2011 S A F-EDT HSTRY 3 SCABS Win32 Oct 09 15:27:59 2011 Finished HSTRY 4 SCMERGE Win32 Oct 09 15:28:00 2011 HSTRY 5 EXPEDT Win32 Oct 09 15:28:00 2011 LA LO HSTRY 6 GENLES Win32 Oct 09 15:28:00 2011 Sdsq= 0.111E+05 S/E= 0.776E-04 HSTRY 7 EXPEDT Win32 Oct 09 15:28:00 2011 LA HSTRY 8 GENLES Win32 Oct 09 15:28:00 2011 Sdsq= 0.599E+04 S/E= 0.280E-02 HSTRY 9 EXPEDT Win32 Jan 30 15:32:30 2013 L O HSTRY 10 GENLES Win32 Jan 30 15:32:35 2013 HSTRY 11 GENLES Win32 Apr 18 15:20:59 2013 HSTRY 12 EXPEDT Win32 May 02 11:05:24 2013 L L HSTRY 13 GENLES Win32 May 02 11:05:28 2013 HSTRY 14 EXPEDT Win32 Jul 30 15:03:20 2014 L O DSGL CDAT1 DRAD ARAD NOFO FOUR CDAT1 PTSN X 1 NOPR 0.00 999.99 GNLS RUN on Oct 09 15:28:00 2011 Total cycles run 9 5994.5 GNLS CDAT1 MXCY 5 RFN-F WGHT 0 DSMN 0 DSMX9999NEGI Y SGLM 15SGLU9999 GNLS CDAT2 FREE 500 GNLS SHFTS 0.04 0.01 AFAC F 3.539210.2825 2.6412 4.2944 1.5170 .2615 1.024326.1476 .2776 RHF AFAC F_ 18.998 .5654 .0096 AFAC F_SIZ 1.30 1.10 1.35 67 AFAC F_XAB 1676 1008 503.2 49.99 26.84 2790. 779.0 AFAC F_XF1 0.132 0.104 0.073 0.017 0.010 0.170 0.092-0.003-0.003-0.003 AFAC F_XF2 0.119 0.085 0.053 0.010 0.006 0.171 0.072 0.001 0.001 0.000 AFAC H .49300210.5109.32291226.1257.1401913.14236.04081057.7997.003038 SDS AFAC H_ 1.008-.3741 20.6 19.2 AFAC H_SIZ 0.98 0.78 1.20 118 AFAC H_XAB .6888 .6700 .6548 .6238 .6131 .7240 .6640 AFAC H_XF1 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. AFAC H_XF2 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. AFAC O 3.048513.2771 2.2868 5.7011 1.5463 .3239 .867032.9089 .2508 RHF AFAC O_ 15.999 .5805 .00019 AFAC O_SIZ 1.09 0.89 1.45 96 1.40 AFAC O_XAB 988.0 590.6 293.1 30.48 17.21 1730. 478.0 AFAC O_XF1 0.093 0.072 0.049 0.011 0.006 0.121 0.063-0.002-0.003-0.003 AFAC O_XF2 0.073 0.052 0.032 0.006 0.004 0.106 0.044 0.000 0.000 0.000 AFAC SB 19.6418 5.303419.0455 .4607 5.037127.9074 2.682775.2825 4.5909 RHF AFAC SB_ 121.75 .557 4.91 AFAC SB_SIZ 1.79 1.59 2.20 76 AFAC SB_XAB 148300 96950 53890 6675 3449200000 77400 AFAC SB_XF1 -3.064-0.987-0.056-0.587-1.055-9.214-0.519 0.056 0.062 0.061 AFAC SB_XF2 11.103 8.562 5.895 1.546 1.01012.766 7.537 1.220 1.151 0.883 EXPR HTYP1 SXC EXPR NATYP 4 EXPR NHST 1 EXPR ATYP 1 SB 1 1.79 1.59 2.20 76 EXPR ATYP 2 O 1 1.09 0.89 1.45 96 1.40 EXPR ATYP 3 F 1 1.30 1.10 1.35 67 EXPR ATYP 4 H 0 0.98 0.78 1.20 118 EXPR NMXTLS 1 0 0 0 0 0 0 0 0 EXPR NPHAS 1 0 0 0 0 0 0 0 0 EXPR PTSNRL 2603 REFN GDNFT Reduced CHI**2 = 25.19 for 14 variables REFN STATS Cycle 9 There were 252 observations. Total CHI**2 = 5.9945E+03 CIF AUTHOR rvd CRS1 PNAM H3OSbF6 CRS1 ABSCO 1229.96 799.59 441.55 54.09 28.01 0.48 0.48 CRS1 ATYPS 4 CRS1 F000 27.261 927.945 CRS1 FRML1SB 8.00O 8.00F 48.00H 24.00 CRS1 NATOM 3 CRS1 ABC 10.13996 10.13996 10.13996 CRS1 ABCSIG 0.007000 0.007000 0.007000 N 0 CRS1 ANGLES 90.00000 90.00000 90.00000 CRS1 ANGSIG 0.0000 0.0000 0.0000 CRS1 AT 10A SB 0.000000 0.000000 0.000000 1.000000Sb 8 000 CRS1 AT 10B 0.015621 0.015621 0.015621 0.004400 0.004400 0.004400 A XU CRS1 AT 11A O 0.250000 0.250000 0.250000 1.000000O 8 000 CRS1 AT 11B 0.037608 0.037608 0.037608 0.015591 0.015591 0.015591 A XU CRS1 AT 12A F 0.058879 0.140879 0.395700 1.000000F 48 000 CRS1 AT 12B 0.036765 0.022977 0.027574 -0.004302 0.010372 0.004807 A XU CRS1 CELVOL 1042.573 CRS1 CHMF 1 SB 1.00 CRS1 CHMF 2 O 1.00 CRS1 CHMF 3 F 6.00 CRS1 DENSTY 3.265 CRS1 FMHST1 1 CRS1 FMPCTL 100 100 100 0 0 0 25 50 50 CRS1 SG SYM I b 3 CRS1 SPAXIS 0 0 1 CRS11 EXTSN 1 YNN 000 G CRS11 EXTSN1 1.000E-10 1.000E-10 1.000E-10 HAP1 1ELMFR1 1.0000 N 0 HAP1 1EXTMAX Max. Extinction is 1.00000 HAP1 1XTLELM 1 0 0 0 0 0 0 0 0 HST 1 HFIL ..\example\OXONIUM.DAT HST 1 HNAM KENT'S H3O+SBF5- LOW TEMP -50C 173 4.0 1.3 5.9 HST 1 INST 1 HST 1 CDAT1 MoKa SPHR+PSI F 0.150 0.010 2.000 0 0.0000 HST 1 INAME cad4 HST 1 IRAD 4 HST 1 NFOBS 259 0 0 0 0 0 0 0 0 HST 1 NPSI1 37 14 8 0 HST 1 NPSIS 1 HST 1 NREF 1460 0.61940 HST 1 NREFM 367 0.61940 HST 1 R-FAC 259 0.06090 5.450003E+02 7 0.05421 HST 1COS2TM 0.95528 HST 1FSQMAX 3.603802E+04 HST 1HSCALE 0.45236 Y 0 HST 1LAMBDA 0.709300 0.713590 0.000000 HST 1MRG-R wR(Fsq)= 0.132 wR(F)= 0.046 R(Fsq)= 0.090 R(F)= 0.052 N(I)= 367 HST 1O-CHI 91.453 HST 1O-OMG 64.611 HST 1O-PHI 344.102 HST 1PSIA11 0.00 10.00 20.00 30.00 40.00 50.00 60.00 70.00 80.00 HST 1PSIA12 90.00 100.00 110.00 120.00 130.00 140.00 150.00 160.00 170.00 HST 1PSIA13-180.00-170.00-160.00-150.00-140.00-130.00-120.00-110.00-100.00 HST 1PSIA14 -90.00 -80.00 -70.00 -60.00 -50.00 -40.00 -30.00 -20.00 -10.00 HST 1PSIA15 0.00 HST 1PSIINT 10.00000 9 HST 1PSIV11 0.9841 0.9372 0.7982 0.9360 0.9400 0.8914 0.9389 0.9972 0.9715 HST 1PSIV12 1.0401 1.0904 1.0429 1.0281 1.1630 1.1687 1.1607 1.1167 1.0664 HST 1PSIV13 0.8971 0.9743 0.8085 0.8720 0.8748 0.8194 0.8766 0.9314 0.9875 HST 1PSIV14 0.8268 0.9343 0.9921 1.1167 1.1236 1.2734 1.1293 1.1127 1.1179 HST 1PSIV15 1.0601 HST 1REFLEN 36 HST 1TRNSLM Max. Transmission 0.37425 Min. Transmission 0.25310 INST NINSTS 1 INST 1 IFIL ..\example\CAD4.prm INST 1 NAME Test of a constant wavelength xray source INST 1ATTNCU 1.54 1.0 3.02 1.0 1.0 1.0 1.0 INST 1ATTNMO 0.71069 1.0 16.23 1.0 1.0 1.0 1.0 INST 1CHIR 1. INST 1OMGR 1. INST 1PHIR -1. ZZZZZZZZZZZZ Last EXP file record HSTRY 15 GENLES Win32 Jul 30 15:03:24 2014