XPLOR-NIH version 2.9.5 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: [unknown] on: x86/Linux at: 04-Jun-04 10:28:30 X-PLOR>remarks xscale X-PLOR>remarks test for xrefin xscale X-PLOR> X-PLOR> X-PLOR>topology @TOPPAR:toph19.pro end ASSFIL: file /home/schwitrs/xplor/toppar/toph19.pro opened. RTFRDR>REMARKS TOPH19.PRO ( protein topology ) RTFRDR>REMARKS =============================== RTFRDR>REMARKS Charges and atom order modified for neutral GROUPs. RTFRDR>REMARKS Histidine charges set to Del Bene and Cohen sto-3g calculations. RTFRDR>REMARKS Amide charges set to match the experimental dipole moment. RTFRDR>REMARKS Default for HIStidines is the doubly protonated state RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>param @TOPPAR:param19.pro end ASSFIL: file /home/schwitrs/xplor/toppar/param19.pro opened. PARRDR>remark - parameter file PARAM19 - PARRDR>remark PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974) PARRDR>remark TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976) PARRDR>remark JORGENSEN NONBOND PARAMETERS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1 PARRDR> PARRDR>set echo=false end PARRDR> end X-PLOR> X-PLOR>segment SEGMENT> chain CHAIN> @TOPPAR:toph19.pep ASSFIL: file /home/schwitrs/xplor/toppar/toph19.pep opened. CHAIN>REMARKS TOPH19.pep -MACRO for protein sequence CHAIN>SET ECHO=FALSE END CHAIN> sequence SEQUENCE> THR THR CYS CYS PRO SER ILE VAL ALA ARG SER ASN PHE ASN VAL CYS MAPIC: Atom numbers being modified SEQUence-element (terminate with END) = ARG LEU PRO GLY THR PRO GLU ALA ILE CYS ALA THR TYR THR GLY CYS SEQUence-element (terminate with END) = ILE ILE ILE PRO GLY ALA THR CYS PRO GLY ASP TYR ALA ASN SEQUence-element (terminate with END) = end MAPIC: Atom numbers being modified CHAIN> end SEGMENT>end SEGMNT: 46 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 396(MAXA= 400) NBOND= 403(MAXB= 800) NTHETA= 581(MAXT= 800) NGRP= 165(MAXGRP= 200) NPHI= 235(MAXP= 400) NIMPHI= 182(MAXIMP= 200) NDON= 69(MAXPAD= 100) NACC= 64(MAXPAD= 100) NNB= 9(MAXNB= 100) X-PLOR> X-PLOR> X-PLOR>coor COOR>ATOM 1 HT1 THR 1 16.206 14.668 3.850 0.00 0.00 COOR>ATOM 2 HT2 THR 1 17.090 13.935 2.599 0.00 0.00 X-PLOR> X-PLOR>set timing=on end X-PLOR> X-PLOR> X-PLOR>{* ============================================================= *} X-PLOR>{* ============================================================= *} X-PLOR> X-PLOR>xrefine XREFINE> XREFINE> a=40.96 b=18.65 c=22.52 alpha=90.0 beta=90.77 gamma=90.0 XREFINE> symmetry=(x,y,z) !! XREFINE> symmetry=(-x,y+1/2,-z) !! this is P21, b axis unique XREFINE> XREFINE> asymmetric=(0<=x<1 and 0<=y<1/2 and 0<=z<1) XREFINE> XREFINE> nreflections=20000 XREFIN: allocating space for 20000 reflections. XREFINE> XREFINE> !! scattering tables, from SCATT input XREFINE> !! XREFINE> SCATter ( chemical C* ) SELRPN: 202 atoms have been selected out of 396 SCATTER_A1= 2.31000 20.8439 1.02000 10.2075 1.58860 .568700 .865000 51.6512 .215600 XREFINE> XREFINE> SCATter ( chemical N* ) SELRPN: 55 atoms have been selected out of 396 SCATTER_A1= 12.2126 .005700 3.13220 9.89330 2.01250 28.9975 1.16630 .582600 -11.529 XREFINE> XREFINE> SCATter ( chemical O* ) SELRPN: 64 atoms have been selected out of 396 SCATTER_A1= 3.04850 13.2771 2.28680 5.70110 1.54630 .323900 .867000 32.9089 .250800 XREFINE> XREFINE> SCATter ( chemical S* ) SELRPN: 6 atoms have been selected out of 396 SCATTER_A1= 6.90530 1.46790 5.20340 22.2151 1.43790 .253600 1.58630 56.1720 .866900 XREFINE> XREFINE> reflections REFLection> INDEx 0 2 0 Fobs 4171.8999 XRRR2: 729 new reflections have been added. XREFINE> XREFINE> fwindow 40. 2000. XREFINE> resolution 3. 7.5 XREFINE> XREFINE> method=fft lookup=false XREFINE> fft memory=2000000 grid=0.2 end XREFINE> XREFINE> ? XREDUC: mapping reflections into standard asymmetric unit. ---------------------------diffraction-data----------------------------------- | a= 40.96, b= 18.65, c= 22.52, alpha= 90.00, beta= 90.77, gamma= 90.00 | ANOMalous=FALSe [equiv. to HERMitian=TRUE] | First group of symmetry operators: | ---------------------------------- | SYMMetry=(X,Y,Z) | SYMMetry=(-X,Y+1/2,-Z) | #Fobs= 729, allocation= 20000 | Fobs-min= 0.00, Fobs-max= 4171.90, resolution range: 9.94 to 3.00 | Hmax= 13 Kmax= 6 Lmax= 7 Hmin= -13 Kmin= 0 Lmin= 0 | #atomic scattering factor types= 4 ------------------------------------------------------------------------------ ------------------------refinement-parameters--------------------------------- | Fobs-min= 40.00, Fobs-max= 2000.00, resolution range: 7.50 to 3.00 | #atoms contributing to Fcalc= 327 | Weight-A= 1.00 , Weight-P= 0.00 TOLErance= 0.500 | The FFT method will be used | TARGet=RESI | The target is the residual with optimum Fobs/Fcalc scale factor ------------------------------------------------------------------------------ XREFINE> XREFINE> selection=(known and not hydr) SELRPN: 327 atoms have been selected out of 396 XREFINE> update XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 590 %XREFIN-error: zero occupancies --> all set to one CPU-time for XRFILL: 0.0000 XRFILL: #scatt.= 327 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 72, 32, 40] and sublattice [ 72( 73), 32( 33), 40] XFFT: CPU-time: electron-density-calc= 0.1000 XFFT: CPU-time: FFT of electron density= 0.0000 XFFT: CPU-time: transformation into A, B= 0.0000 XREFINE> print rfactor XRTEST: number of selected reflections 590 PRRFAC: optimum Fobs/Fcalc scale = 9.797 {{ (* resol.-range #reflections R-value Accum.*) { 5.30, 7.50, 86, 0.3706, 0.3706 }, { 4.49, 5.30, 71, 0.2559, 0.3155 }, { 4.02, 4.49, 64, 0.2526, 0.2956 }, { 3.70, 4.02, 63, 0.2613, 0.2880 }, { 3.47, 3.70, 82, 0.2474, 0.2789 }, { 3.28, 3.47, 64, 0.2598, 0.2761 }, { 3.13, 3.28, 76, 0.3262, 0.2835 }, { 3.00, 3.13, 84, 0.2851, 0.2837 }}, { (* Fobs-ampl-range #reflections R-value Accum.*) { 45.400, 288.962, 38, 1.1695, 1.1695 }, { 288.962, 532.525, 74, 0.5289, 0.6461 }, { 532.525, 776.087, 85, 0.3575, 0.4735 }, { 776.087, 1019.650, 102, 0.2922, 0.3841 }, { 1019.650, 1263.213, 91, 0.2726, 0.3442 }, { 1263.213, 1506.775, 71, 0.2353, 0.3165 }, { 1506.775, 1750.338, 62, 0.2430, 0.3014 }, { 1750.338, 1993.900, 67, 0.2153, 0.2837 }}} XREFINE> XREFINE>{ ============== FIRST PART OF TESTING ========================== } XREFINE> XREFINE>{ ================================ } XREFINE> { test the old syntax } XREFINE> do (deri1=fcalc) ( all ) XSFAL: allocating space for complex reciprocal space object. Total of 729 structure factor elements were selected. XREFINE> do scale (deri1=fobs) XRTEST: number of selected reflections 590 DO: scale applied to left hand side = 9.797 XREFINE> display $ffk 9.79724 XREFINE> XREFINE>{ ================================ } XREFINE> do (deri1=$ffk*fcalc) ( all ) Total of 729 structure factor elements were selected. XREFINE> XREFINE> multiscale MULTiscale> bfmin=0. bfmax=200. MULTiscale> set1=fobs k1=-1 b1=0 MULTiscale> set2=fcalc b2=0 {* refine k2 *} MULTiscale> selection=( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Total of 590 structure factor elements were selected. MULTiscale> eps=0.0001 MULTiscale> ? |--------------------------- MULTiscale parameters --------------------------- | least-squares: NCYC= 30 DIAG= 0 EPS= 0.0001 | initials: KINI= 1.000 BINI= 0.000 | restraints: KSMIn= 0.000 BMIN= 0.000 BMAX= 200.000 | MULTiscale: SET K B | 1 FOBS -1.0000 0.0000 | 2 FCALC -9999.0000 0.0000 |------------------------------------------------------------------------------ MULTiscale> end XSCALE: total number of data sets were selected 2 XSCALE: set 1 FOBS is specified as the target data set XSCLSQ: ---------------------- Cycle 0 0.0100 ---------------------- XSCLSQ: Target= 0.1077 Scale= 9.797 R-factor= 0.2837 XSCLSQ: set 1 FOBS kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 FCALC kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: ---------------------- Cycle 1 0.0100 ---------------------- XSCLSQ: Target= 0.1077 Scale= 9.797 R-factor= 0.2837 XSCLSQ: set 1 FOBS kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 FCALC kscal= 1.000 bscal= 0.00 0.000 0.00 XSCALE: ---------------------- Final ------------------------------------ XSCALE: Target= 0.1077 Scale= 9.797 R-factor= 0.2837 XSCALE: normal termination - convergence. XSCALE: K has been multiplied by the overall scale ($XSCFFK) 9.797 MULTiscale: SET K B 1 FOBS -1.0000 0.0000 2 FCALC 9.7972 0.0000 MULTiscale: K, B are stored in symbols $K, $B MULTiscale: the overall scale is stored in symbol $XSCFFK XREFINE> XREFINE> display $k1 $b1 $k2 $b2 -1 0 9.79724 0 XREFINE> XREFINE> do (deri2=$k2 fcalc) ( all ) XSFAL: allocating space for complex reciprocal space object. Total of 729 structure factor elements were selected. XREFINE> show max (abs(deri2-deri1)) SHOW> ( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Maximum of 590 elements = 0.0000 XREFINE> XREFINE> XREFINE> XREFINE>{ ======= makeup parameters to see if they would come back =======} XREFINE> XREFINE> evaluate ($ak2=0.33) EVALUATE: symbol $AK2 set to 0.330000 (real) XREFINE> evaluate ($ab2=30.0) EVALUATE: symbol $AB2 set to 30.0000 (real) XREFINE> do (fpart=$ak2*exp(-$ab2*s()*s()/4.0)*fcalc) ( all ) Total of 729 structure factor elements were selected. XREFINE> do (deri1=fcalc) ( all ) Total of 729 structure factor elements were selected. XREFINE> XREFINE> multiscale MULTiscale> bfmin=0. bfmax=200. MULTiscale> set1=fpart k1=-1 b1=0 MULTiscale> set2=deri1 MULTiscale> selection=( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Total of 590 structure factor elements were selected. MULTiscale> eps=0.0001 MULTiscale> ? |--------------------------- MULTiscale parameters --------------------------- | least-squares: NCYC= 30 DIAG= 0 EPS= 0.0001 | initials: KINI= 1.000 BINI= 0.000 | restraints: KSMIn= 0.000 BMIN= 0.000 BMAX= 200.000 | MULTiscale: SET K B | 1 FPART -1.0000 0.0000 | 2 DERI1 -9999.0000 -9999.0000 |------------------------------------------------------------------------------ MULTiscale> end XSCALE: total number of data sets were selected 2 XSCALE: set 1 FPART is specified as the target data set XSCLSQ: ---------------------- Cycle 0 0.0100 ---------------------- XSCLSQ: Target= 0.0386 Scale= 0.210 R-factor= 0.1804 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: ---------------------- Cycle 1 0.0100 ---------------------- XSCLSQ: Target= 0.0006 Scale= 0.223 R-factor= 0.0221 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.411 bscal= 26.29 0.411 26.29 XSCLSQ: ---------------------- Cycle 2 0.0010 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.223 R-factor= 0.0004 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.480 bscal= 29.94 0.069 3.65 XSCALE: ---------------------- Final ------------------------------------ XSCALE: Target= 0.0000 Scale= 0.223 R-factor= 0.0004 XSCALE: normal termination - convergence. XSCALE: K has been multiplied by the overall scale ($XSCFFK) 0.223 MULTiscale: SET K B 1 FPART -1.0000 0.0000 2 DERI1 0.3297 29.9390 MULTiscale: K, B are stored in symbols $K, $B MULTiscale: the overall scale is stored in symbol $XSCFFK XREFINE> XREFINE> evaluate ($dk2=$k2-$ak2) EVALUATE: symbol $DK2 set to -0.265156E-03 (real) XREFINE> evaluate ($db2=$b2-$ab2) EVALUATE: symbol $DB2 set to -0.610164E-01 (real) XREFINE> do (deri9=$k2*exp(-$b2*s()*s()/4.0)*deri1) ( all ) XSFAL: allocating space for complex reciprocal space object. Total of 729 structure factor elements were selected. XREFINE> show max (abs(deri9-fpart)) ( all ) Maximum of 729 elements = 0.0329 XREFINE> XREFINE> multiscale MULTiscale> bfmin=0. bfmax=200. MULTiscale> set1=fpart k1=-1 b1=0 MULTiscale> set2=deri1 k2=$ak2 {* refine b2 *} MULTiscale> selection=( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Total of 590 structure factor elements were selected. MULTiscale> eps=0.0001 MULTiscale> ? |--------------------------- MULTiscale parameters --------------------------- | least-squares: NCYC= 30 DIAG= 0 EPS= 0.0001 | initials: KINI= 1.000 BINI= 0.000 | restraints: KSMIn= 0.000 BMIN= 0.000 BMAX= 200.000 | MULTiscale: SET K B | 1 FPART -1.0000 0.0000 | 2 DERI1 0.3300 -9999.0000 |------------------------------------------------------------------------------ MULTiscale> end XSCALE: total number of data sets were selected 2 XSCALE: set 1 FPART is specified as the target data set XSCLSQ: ---------------------- Cycle 0 0.0100 ---------------------- XSCLSQ: Target= 0.0386 Scale= 0.636 R-factor= 0.1804 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 0.330 bscal= 0.00 0.000 0.00 XSCLSQ: ---------------------- Cycle 1 0.0100 ---------------------- XSCLSQ: Target= 0.0276 Scale= 0.686 R-factor= 0.1532 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 0.330 bscal= 4.54 0.000 4.54 XSCLSQ: ---------------------- Cycle 2 0.0010 ---------------------- XSCLSQ: Target= 0.0194 Scale= 0.733 R-factor= 0.1289 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 0.330 bscal= 8.57 0.000 4.03 XSCLSQ: ---------------------- Cycle 3 0.0001 ---------------------- XSCLSQ: Target= 0.0135 Scale= 0.774 R-factor= 0.1079 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 0.330 bscal= 12.06 0.000 3.49 XSCLSQ: ---------------------- Cycle 4 0.0000 ---------------------- XSCLSQ: Target= 0.0093 Scale= 0.810 R-factor= 0.0898 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 0.330 bscal= 15.06 0.000 3.00 XSCLSQ: ---------------------- Cycle 5 0.0000 ---------------------- XSCLSQ: Target= 0.0064 Scale= 0.841 R-factor= 0.0744 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 0.330 bscal= 17.60 0.000 2.55 XSCLSQ: ---------------------- Cycle 6 0.0000 ---------------------- XSCLSQ: Target= 0.0043 Scale= 0.868 R-factor= 0.0614 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 0.330 bscal= 19.75 0.000 2.15 XSCLSQ: ---------------------- Cycle 7 0.0000 ---------------------- XSCLSQ: Target= 0.0029 Scale= 0.891 R-factor= 0.0506 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 0.330 bscal= 21.55 0.000 1.80 XSCLSQ: ---------------------- Cycle 8 0.0000 ---------------------- XSCLSQ: Target= 0.0020 Scale= 0.910 R-factor= 0.0415 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 0.330 bscal= 23.05 0.000 1.50 XSCLSQ: ---------------------- Cycle 9 0.0000 ---------------------- XSCLSQ: Target= 0.0013 Scale= 0.926 R-factor= 0.0340 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 0.330 bscal= 24.30 0.000 1.25 XSCLSQ: ---------------------- Cycle 10 0.0000 ---------------------- XSCLSQ: Target= 0.0009 Scale= 0.939 R-factor= 0.0279 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 0.330 bscal= 25.33 0.000 1.03 XSCLSQ: ---------------------- Cycle 11 0.0000 ---------------------- XSCLSQ: Target= 0.0006 Scale= 0.950 R-factor= 0.0228 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 0.330 bscal= 26.18 0.000 0.85 XSCLSQ: ---------------------- Cycle 12 0.0000 ---------------------- XSCLSQ: Target= 0.0004 Scale= 0.959 R-factor= 0.0186 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 0.330 bscal= 26.88 0.000 0.70 XSCLSQ: ---------------------- Cycle 13 0.0000 ---------------------- XSCLSQ: Target= 0.0003 Scale= 0.967 R-factor= 0.0152 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 0.330 bscal= 27.45 0.000 0.57 XSCLSQ: ---------------------- Cycle 14 0.0000 ---------------------- XSCLSQ: Target= 0.0002 Scale= 0.973 R-factor= 0.0124 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 0.330 bscal= 27.92 0.000 0.47 XSCLSQ: ---------------------- Cycle 15 0.0000 ---------------------- XSCLSQ: Target= 0.0001 Scale= 0.978 R-factor= 0.0101 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 0.330 bscal= 28.30 0.000 0.38 XSCLSQ: ---------------------- Cycle 16 0.0000 ---------------------- XSCLSQ: Target= 0.0001 Scale= 0.982 R-factor= 0.0082 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 0.330 bscal= 28.62 0.000 0.31 XSCLSQ: ---------------------- Cycle 17 0.0000 ---------------------- XSCLSQ: Target= 0.0001 Scale= 0.985 R-factor= 0.0067 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 0.330 bscal= 28.87 0.000 0.26 XSCLSQ: ---------------------- Cycle 18 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.988 R-factor= 0.0055 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 0.330 bscal= 29.08 0.000 0.21 XSCLSQ: ---------------------- Cycle 19 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.990 R-factor= 0.0044 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 0.330 bscal= 29.25 0.000 0.17 XSCLSQ: ---------------------- Cycle 20 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.992 R-factor= 0.0036 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 0.330 bscal= 29.39 0.000 0.14 XSCLSQ: ---------------------- Cycle 21 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.993 R-factor= 0.0029 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 0.330 bscal= 29.50 0.000 0.11 XSCLSQ: ---------------------- Cycle 22 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.995 R-factor= 0.0024 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 0.330 bscal= 29.60 0.000 0.09 XSCLSQ: ---------------------- Cycle 23 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.996 R-factor= 0.0020 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 0.330 bscal= 29.67 0.000 0.08 XSCLSQ: ---------------------- Cycle 24 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.996 R-factor= 0.0016 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 0.330 bscal= 29.73 0.000 0.06 XSCLSQ: ---------------------- Cycle 25 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.997 R-factor= 0.0013 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 0.330 bscal= 29.78 0.000 0.05 XSCLSQ: ---------------------- Cycle 26 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.998 R-factor= 0.0011 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 0.330 bscal= 29.82 0.000 0.04 XSCLSQ: ---------------------- Cycle 27 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.998 R-factor= 0.0009 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 0.330 bscal= 29.86 0.000 0.03 XSCALE: ---------------------- Final ------------------------------------ XSCALE: Target= 0.0000 Scale= 0.998 R-factor= 0.0009 XSCALE: normal termination - convergence. XSCALE: K has been multiplied by the overall scale ($XSCFFK) 0.998 MULTiscale: SET K B 1 FPART -1.0000 0.0000 2 DERI1 0.3294 29.8561 MULTiscale: K, B are stored in symbols $K, $B MULTiscale: the overall scale is stored in symbol $XSCFFK XREFINE> XREFINE> evaluate ($dk2=$k2-$ak2) EVALUATE: symbol $DK2 set to -0.625254E-03 (real) XREFINE> evaluate ($db2=$b2-$ab2) EVALUATE: symbol $DB2 set to -0.143905 (real) XREFINE> do (deri9=$k2*exp(-$b2*s()*s()/4.0)*deri1) ( all ) Total of 729 structure factor elements were selected. XREFINE> show max (abs(deri9-fpart)) ( all ) Maximum of 729 elements = 0.0775 XREFINE> XREFINE> multiscale MULTiscale> bfmin=0. bfmax=200. MULTiscale> set1=fpart k1=-1 b1=0 MULTiscale> set2=deri1 b2=$ab2 {* refine k2 *} MULTiscale> selection=( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Total of 590 structure factor elements were selected. MULTiscale> eps=0.0001 MULTiscale> ? |--------------------------- MULTiscale parameters --------------------------- | least-squares: NCYC= 30 DIAG= 0 EPS= 0.0001 | initials: KINI= 1.000 BINI= 0.000 | restraints: KSMIn= 0.000 BMIN= 0.000 BMAX= 200.000 | MULTiscale: SET K B | 1 FPART -1.0000 0.0000 | 2 DERI1 -9999.0000 30.0000 |------------------------------------------------------------------------------ MULTiscale> end XSCALE: total number of data sets were selected 2 XSCALE: set 1 FPART is specified as the target data set XSCLSQ: ---------------------- Cycle 0 0.0100 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.330 R-factor= 0.0000 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.000 bscal= 30.00 0.000 0.00 XSCLSQ: ---------------------- Cycle 1 0.0100 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.330 R-factor= 0.0000 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.000 bscal= 30.00 0.000 0.00 XSCALE: ---------------------- Final ------------------------------------ XSCALE: Target= 0.0000 Scale= 0.330 R-factor= 0.0000 XSCALE: normal termination - convergence. XSCALE: K has been multiplied by the overall scale ($XSCFFK) 0.330 MULTiscale: SET K B 1 FPART -1.0000 0.0000 2 DERI1 0.3300 30.0000 MULTiscale: K, B are stored in symbols $K, $B MULTiscale: the overall scale is stored in symbol $XSCFFK XREFINE> XREFINE> evaluate ($dk2=$k2-$ak2) EVALUATE: symbol $DK2 set to 0.00000 (real) XREFINE> evaluate ($db2=$b2-$ab2) EVALUATE: symbol $DB2 set to 0.00000 (real) XREFINE> do (deri9=$k2*exp(-$b2*s()*s()/4.0)*deri1) ( all ) Total of 729 structure factor elements were selected. XREFINE> show max (abs(deri9-fpart)) ( all ) Maximum of 729 elements = 0.0000 XREFINE> XREFINE> XREFINE> XREFINE> XREFINE>{ ================================ } XREFINE>{ test for objects with the real (DP) type} XREFINE> XREFINE> do (pa=$ak2*exp(-$ab2*s()*s()/4.0)) ( all ) XSFAL: allocating space for real reciprocal space object. Total of 729 structure factor elements were selected. XREFINE> do (pb=1.0) ( all ) XSFAL: allocating space for real reciprocal space object. Total of 729 structure factor elements were selected. XREFINE> XREFINE> multiscale MULTiscale> bfmin=0. bfmax=200. MULTiscale> set1=pa k1=-1 b1=0 MULTiscale> set2=pb MULTiscale> selection=( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Total of 590 structure factor elements were selected. MULTiscale> eps=0.0001 MULTiscale> ? |--------------------------- MULTiscale parameters --------------------------- | least-squares: NCYC= 30 DIAG= 0 EPS= 0.0001 | initials: KINI= 1.000 BINI= 0.000 | restraints: KSMIn= 0.000 BMIN= 0.000 BMAX= 200.000 | MULTiscale: SET K B | 1 PA -1.0000 0.0000 | 2 PB -9999.0000 -9999.0000 |------------------------------------------------------------------------------ MULTiscale> end XSCALE: total number of data sets were selected 2 XSCALE: set 1 PA is specified as the target data set XSCLSQ: ---------------------- Cycle 0 0.0100 ---------------------- XSCLSQ: Target= 0.0405 Scale= 0.198 R-factor= 0.1758 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: ---------------------- Cycle 1 0.0100 ---------------------- XSCLSQ: Target= 0.0005 Scale= 0.214 R-factor= 0.0202 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 1.466 bscal= 26.63 0.466 26.63 XSCLSQ: ---------------------- Cycle 2 0.0010 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.214 R-factor= 0.0003 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 1.540 bscal= 29.96 0.074 3.33 XSCALE: ---------------------- Final ------------------------------------ XSCALE: Target= 0.0000 Scale= 0.214 R-factor= 0.0003 XSCALE: normal termination - convergence. XSCALE: K has been multiplied by the overall scale ($XSCFFK) 0.214 MULTiscale: SET K B 1 PA -1.0000 0.0000 2 PB 0.3298 29.9561 MULTiscale: K, B are stored in symbols $K, $B MULTiscale: the overall scale is stored in symbol $XSCFFK XREFINE> XREFINE> evaluate ($dk2=$k2-$ak2) EVALUATE: symbol $DK2 set to -0.216248E-03 (real) XREFINE> evaluate ($db2=$b2-$ab2) EVALUATE: symbol $DB2 set to -0.438806E-01 (real) XREFINE> do (pc=$k2*exp(-$b2*s()*s()/4.0)*pb) ( all ) XSFAL: allocating space for real reciprocal space object. Total of 729 structure factor elements were selected. XREFINE> show max (abs(pc-pa)) ( all ) Maximum of 729 elements = 0.0002 XREFINE> XREFINE> XREFINE> multiscale MULTiscale> bfmin=0. bfmax=200. MULTiscale> set1=pa k1=-1 b1=0 MULTiscale> set2=pb b2=$ab2 MULTiscale> selection=( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Total of 590 structure factor elements were selected. MULTiscale> eps=0.0001 MULTiscale> ? |--------------------------- MULTiscale parameters --------------------------- | least-squares: NCYC= 30 DIAG= 0 EPS= 0.0001 | initials: KINI= 1.000 BINI= 0.000 | restraints: KSMIn= 0.000 BMIN= 0.000 BMAX= 200.000 | MULTiscale: SET K B | 1 PA -1.0000 0.0000 | 2 PB -9999.0000 30.0000 |------------------------------------------------------------------------------ MULTiscale> end XSCALE: total number of data sets were selected 2 XSCALE: set 1 PA is specified as the target data set XSCLSQ: ---------------------- Cycle 0 0.0100 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.330 R-factor= 0.0000 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 1.000 bscal= 30.00 0.000 0.00 XSCLSQ: ---------------------- Cycle 1 0.0100 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.330 R-factor= 0.0000 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 1.000 bscal= 30.00 0.000 0.00 XSCALE: ---------------------- Final ------------------------------------ XSCALE: Target= 0.0000 Scale= 0.330 R-factor= 0.0000 XSCALE: normal termination - convergence. XSCALE: K has been multiplied by the overall scale ($XSCFFK) 0.330 MULTiscale: SET K B 1 PA -1.0000 0.0000 2 PB 0.3300 30.0000 MULTiscale: K, B are stored in symbols $K, $B MULTiscale: the overall scale is stored in symbol $XSCFFK XREFINE> XREFINE> evaluate ($dk2=$k2-$ak2) EVALUATE: symbol $DK2 set to -0.610623E-15 (real) XREFINE> evaluate ($db2=$b2-$ab2) EVALUATE: symbol $DB2 set to 0.00000 (real) XREFINE> do (pc=$k2*exp(-$b2*s()*s()/4.0)*pb) ( all ) Total of 729 structure factor elements were selected. XREFINE> show max (abs(pc-pa)) ( all ) Maximum of 729 elements = 0.0000 XREFINE> XREFINE> multiscale MULTiscale> bfmin=0. bfmax=200. MULTiscale> set1=pa k1=-1 b1=0 MULTiscale> set2=pb k2=$ak2 MULTiscale> selection=( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Total of 590 structure factor elements were selected. MULTiscale> eps=0.0001 MULTiscale> ? |--------------------------- MULTiscale parameters --------------------------- | least-squares: NCYC= 30 DIAG= 0 EPS= 0.0001 | initials: KINI= 1.000 BINI= 0.000 | restraints: KSMIn= 0.000 BMIN= 0.000 BMAX= 200.000 | MULTiscale: SET K B | 1 PA -1.0000 0.0000 | 2 PB 0.3300 -9999.0000 |------------------------------------------------------------------------------ MULTiscale> end XSCALE: total number of data sets were selected 2 XSCALE: set 1 PA is specified as the target data set XSCLSQ: ---------------------- Cycle 0 0.0100 ---------------------- XSCLSQ: Target= 0.0405 Scale= 0.601 R-factor= 0.1758 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 0.00 0.000 0.00 XSCLSQ: ---------------------- Cycle 1 0.0100 ---------------------- XSCLSQ: Target= 0.0311 Scale= 0.645 R-factor= 0.1544 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 3.79 0.000 3.79 XSCLSQ: ---------------------- Cycle 2 0.0010 ---------------------- XSCLSQ: Target= 0.0235 Scale= 0.687 R-factor= 0.1345 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 7.26 0.000 3.47 XSCLSQ: ---------------------- Cycle 3 0.0001 ---------------------- XSCLSQ: Target= 0.0175 Scale= 0.727 R-factor= 0.1165 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 10.38 0.000 3.12 XSCLSQ: ---------------------- Cycle 4 0.0000 ---------------------- XSCLSQ: Target= 0.0130 Scale= 0.763 R-factor= 0.1002 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 13.15 0.000 2.77 XSCLSQ: ---------------------- Cycle 5 0.0000 ---------------------- XSCLSQ: Target= 0.0095 Scale= 0.795 R-factor= 0.0859 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 15.60 0.000 2.44 XSCLSQ: ---------------------- Cycle 6 0.0000 ---------------------- XSCLSQ: Target= 0.0069 Scale= 0.824 R-factor= 0.0732 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 17.74 0.000 2.14 XSCLSQ: ---------------------- Cycle 7 0.0000 ---------------------- XSCLSQ: Target= 0.0049 Scale= 0.850 R-factor= 0.0622 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 19.59 0.000 1.86 XSCLSQ: ---------------------- Cycle 8 0.0000 ---------------------- XSCLSQ: Target= 0.0035 Scale= 0.872 R-factor= 0.0527 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 21.20 0.000 1.60 XSCLSQ: ---------------------- Cycle 9 0.0000 ---------------------- XSCLSQ: Target= 0.0025 Scale= 0.892 R-factor= 0.0445 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 22.57 0.000 1.38 XSCLSQ: ---------------------- Cycle 10 0.0000 ---------------------- XSCLSQ: Target= 0.0018 Scale= 0.908 R-factor= 0.0374 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 23.75 0.000 1.17 XSCLSQ: ---------------------- Cycle 11 0.0000 ---------------------- XSCLSQ: Target= 0.0013 Scale= 0.923 R-factor= 0.0315 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 24.75 0.000 1.00 XSCLSQ: ---------------------- Cycle 12 0.0000 ---------------------- XSCLSQ: Target= 0.0009 Scale= 0.935 R-factor= 0.0264 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 25.59 0.000 0.85 XSCLSQ: ---------------------- Cycle 13 0.0000 ---------------------- XSCLSQ: Target= 0.0006 Scale= 0.945 R-factor= 0.0221 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 26.31 0.000 0.72 XSCLSQ: ---------------------- Cycle 14 0.0000 ---------------------- XSCLSQ: Target= 0.0004 Scale= 0.954 R-factor= 0.0185 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 26.91 0.000 0.60 XSCLSQ: ---------------------- Cycle 15 0.0000 ---------------------- XSCLSQ: Target= 0.0003 Scale= 0.962 R-factor= 0.0155 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 27.42 0.000 0.51 XSCLSQ: ---------------------- Cycle 16 0.0000 ---------------------- XSCLSQ: Target= 0.0002 Scale= 0.968 R-factor= 0.0129 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 27.85 0.000 0.43 XSCLSQ: ---------------------- Cycle 17 0.0000 ---------------------- XSCLSQ: Target= 0.0001 Scale= 0.973 R-factor= 0.0108 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 28.20 0.000 0.36 XSCLSQ: ---------------------- Cycle 18 0.0000 ---------------------- XSCLSQ: Target= 0.0001 Scale= 0.978 R-factor= 0.0090 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 28.50 0.000 0.30 XSCLSQ: ---------------------- Cycle 19 0.0000 ---------------------- XSCLSQ: Target= 0.0001 Scale= 0.981 R-factor= 0.0075 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 28.75 0.000 0.25 XSCLSQ: ---------------------- Cycle 20 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.984 R-factor= 0.0062 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 28.96 0.000 0.21 XSCLSQ: ---------------------- Cycle 21 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.987 R-factor= 0.0052 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 29.13 0.000 0.17 XSCLSQ: ---------------------- Cycle 22 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.989 R-factor= 0.0043 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 29.28 0.000 0.15 XSCLSQ: ---------------------- Cycle 23 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.991 R-factor= 0.0036 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 29.40 0.000 0.12 XSCLSQ: ---------------------- Cycle 24 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.993 R-factor= 0.0030 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 29.50 0.000 0.10 XSCLSQ: ---------------------- Cycle 25 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.994 R-factor= 0.0025 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 29.58 0.000 0.08 XSCLSQ: ---------------------- Cycle 26 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.995 R-factor= 0.0021 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 29.65 0.000 0.07 XSCLSQ: ---------------------- Cycle 27 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.996 R-factor= 0.0017 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 29.71 0.000 0.06 XSCLSQ: ---------------------- Cycle 28 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.996 R-factor= 0.0014 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 29.76 0.000 0.05 XSCLSQ: ---------------------- Cycle 29 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.997 R-factor= 0.0012 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 29.80 0.000 0.04 XSCLSQ: ---------------------- Cycle 30 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.998 R-factor= 0.0010 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 29.83 0.000 0.03 XSCALE: ---------------------- Final ------------------------------------ XSCALE: Target= 0.0000 Scale= 0.998 R-factor= 0.0010 XSCALE: stop by the limited number of cycles. XSCALE: K has been multiplied by the overall scale ($XSCFFK) 0.998 MULTiscale: SET K B 1 PA -1.0000 0.0000 2 PB 0.3292 29.8343 MULTiscale: K, B are stored in symbols $K, $B MULTiscale: the overall scale is stored in symbol $XSCFFK XREFINE> XREFINE> evaluate ($dk2=$k2-$ak2) EVALUATE: symbol $DK2 set to -0.816405E-03 (real) XREFINE> evaluate ($db2=$b2-$ab2) EVALUATE: symbol $DB2 set to -0.165722 (real) XREFINE> do (pc=$k2*exp(-$b2*s()*s()/4.0)*pb) ( all ) Total of 729 structure factor elements were selected. XREFINE> show max (abs(pc-pa)) ( all ) Maximum of 729 elements = 0.0006 XREFINE> XREFINE> XREFINE> multiscale MULTiscale> bfmin=0. bfmax=200. MULTiscale> set1=pa k1=-1 b1=0 MULTiscale> set2=pb MULTiscale> selection=( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Total of 590 structure factor elements were selected. MULTiscale> eps=0.0001 MULTiscale> resk=5.0 MULTiscale> ? |--------------------------- MULTiscale parameters --------------------------- | least-squares: NCYC= 30 DIAG= 0 EPS= 0.0001 | initials: KINI= 1.000 BINI= 0.000 | restraints: KSMIn= 0.000 BMIN= 0.000 BMAX= 200.000 | two resolution-dependent scales are applied. RESK= 5.000 | MULTiscale: SET K B | 1 PA -1.0000 0.0000 | 2 PB -9999.0000 -9999.0000 |------------------------------------------------------------------------------ MULTiscale> end XSCALE: total number of data sets were selected 2 XSCALE: set 1 PA is specified as the target data set XSCLSQ: ---------------------- Cycle 0 0.0100 ---------------------- XSCLSQ: Target= 0.0405 Scale= 0.198 R-factor= 0.1758 XSCLSQ: T-low = 0.0007 Scale= 0.265 R-factor= 0.0408 XSCLSQ: T-high= 0.0165 Scale= 0.184 R-factor= 0.1330 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: ---------------------- Cycle 1 0.0100 ---------------------- XSCLSQ: Target= 0.0184 Scale= 0.205 R-factor= 0.1193 XSCLSQ: T-low = 0.0003 Scale= 0.247 R-factor= 0.0274 XSCLSQ: T-high= 0.0075 Scale= 0.194 R-factor= 0.0898 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 1.157 bscal= 9.90 0.157 9.90 XSCLSQ: ---------------------- Cycle 2 0.0010 ---------------------- XSCLSQ: Target= 0.0071 Scale= 0.209 R-factor= 0.0742 XSCLSQ: T-low = 0.0001 Scale= 0.233 R-factor= 0.0170 XSCLSQ: T-high= 0.0029 Scale= 0.202 R-factor= 0.0558 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 1.296 bscal= 17.57 0.139 7.67 XSCLSQ: ---------------------- Cycle 3 0.0001 ---------------------- XSCLSQ: Target= 0.0025 Scale= 0.211 R-factor= 0.0446 XSCLSQ: T-low = 0.0000 Scale= 0.224 R-factor= 0.0102 XSCLSQ: T-high= 0.0010 Scale= 0.206 R-factor= 0.0335 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 1.396 bscal= 22.55 0.099 4.98 XSCLSQ: ---------------------- Cycle 4 0.0000 ---------------------- XSCLSQ: Target= 0.0009 Scale= 0.211 R-factor= 0.0263 XSCLSQ: T-low = 0.0000 Scale= 0.219 R-factor= 0.0060 XSCLSQ: T-high= 0.0004 Scale= 0.208 R-factor= 0.0198 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 1.461 bscal= 25.61 0.065 3.06 XSCLSQ: ---------------------- Cycle 5 0.0000 ---------------------- XSCLSQ: Target= 0.0003 Scale= 0.211 R-factor= 0.0153 XSCLSQ: T-low = 0.0000 Scale= 0.216 R-factor= 0.0035 XSCLSQ: T-high= 0.0001 Scale= 0.210 R-factor= 0.0115 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 1.501 bscal= 27.44 0.040 1.83 XSCLSQ: ---------------------- Cycle 6 0.0000 ---------------------- XSCLSQ: Target= 0.0001 Scale= 0.212 R-factor= 0.0089 XSCLSQ: T-low = 0.0000 Scale= 0.214 R-factor= 0.0020 XSCLSQ: T-high= 0.0000 Scale= 0.211 R-factor= 0.0067 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 1.525 bscal= 28.52 0.024 1.08 XSCLSQ: ---------------------- Cycle 7 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.212 R-factor= 0.0051 XSCLSQ: T-low = 0.0000 Scale= 0.213 R-factor= 0.0012 XSCLSQ: T-high= 0.0000 Scale= 0.211 R-factor= 0.0039 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 1.540 bscal= 29.14 0.014 0.63 XSCLSQ: ---------------------- Cycle 8 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.212 R-factor= 0.0030 XSCLSQ: T-low = 0.0000 Scale= 0.212 R-factor= 0.0007 XSCLSQ: T-high= 0.0000 Scale= 0.211 R-factor= 0.0022 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 1.548 bscal= 29.51 0.008 0.36 XSCLSQ: ---------------------- Cycle 9 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.212 R-factor= 0.0017 XSCLSQ: T-low = 0.0000 Scale= 0.212 R-factor= 0.0004 XSCLSQ: T-high= 0.0000 Scale= 0.211 R-factor= 0.0013 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 1.553 bscal= 29.72 0.005 0.21 XSCLSQ: ---------------------- Cycle 10 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.212 R-factor= 0.0010 XSCLSQ: T-low = 0.0000 Scale= 0.212 R-factor= 0.0002 XSCLSQ: T-high= 0.0000 Scale= 0.211 R-factor= 0.0007 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 1.556 bscal= 29.84 0.003 0.12 XSCALE: ---------------------- Final ------------------------------------ XSCALE: Target= 0.0000 Scale= 0.212 R-factor= 0.0010 XSCALE: normal termination - convergence. XSCALE: K has been multiplied by the overall scale ($XSCFFK) 0.212 MULTiscale: SET K B 1 PA -1.0000 0.0000 2 PB 0.3292 29.8367 MULTiscale: K, B are stored in symbols $K, $B MULTiscale: the overall scale is stored in symbol $XSCFFK XREFINE> XREFINE> evaluate ($dk2=$k2-$ak2) EVALUATE: symbol $DK2 set to -0.804413E-03 (real) XREFINE> evaluate ($db2=$b2-$ab2) EVALUATE: symbol $DB2 set to -0.163287 (real) XREFINE> do (pc=$k2*exp(-$b2*s()*s()/4.0)*pb) ( all ) Total of 729 structure factor elements were selected. XREFINE> show max (abs(pc-pa)) ( all ) Maximum of 729 elements = 0.0006 XREFINE> XREFINE> XREFINE> XREFINE>{ ================================ } XREFINE>{ test for fixing FFKs} XREFINE> XREFINE> do (pa=$ak2*exp(-$ab2*s()*s()/4.0)) ( all ) Total of 729 structure factor elements were selected. XREFINE> do (pb=1.0) ( all ) Total of 729 structure factor elements were selected. XREFINE> XREFINE> ffk=1.0 XREFINE> multiscale MULTiscale> bfmin=0. bfmax=200. MULTiscale> set1=pa k1=-1 b1=0 MULTiscale> set2=pb MULTiscale> selection=( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Total of 590 structure factor elements were selected. MULTiscale> eps=0.0001 MULTiscale> ? |--------------------------- MULTiscale parameters --------------------------- | least-squares: NCYC= 30 DIAG= 0 EPS= 0.0001 | initials: KINI= 1.000 BINI= 0.000 | restraints: KSMIn= 0.000 BMIN= 0.000 BMAX= 200.000 | the overall scale factor is fixed FFK= 1.000 | MULTiscale: SET K B | 1 PA -1.0000 0.0000 | 2 PB -9999.0000 -9999.0000 |------------------------------------------------------------------------------ MULTiscale> end XSCALE: total number of data sets were selected 2 XSCALE: set 1 PA is specified as the target data set XSCLSQ: ---------------------- Cycle 0 0.0100 ---------------------- XSCLSQ: Target= 15.7498 Scale= 1.000 R-factor= 4.0463 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: ---------------------- Cycle 1 0.0100 ---------------------- XSCLSQ: Target= 0.2731 Scale= 1.000 R-factor= 0.5189 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.346 bscal= 8.01 -0.654 8.01 XSCLSQ: ---------------------- Cycle 2 0.0010 ---------------------- XSCLSQ: Target= 0.0076 Scale= 1.000 R-factor= 0.0810 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.316 bscal= 22.62 -0.031 14.61 XSCLSQ: ---------------------- Cycle 3 0.0001 ---------------------- XSCLSQ: Target= 0.0000 Scale= 1.000 R-factor= 0.0039 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.328 bscal= 29.48 0.013 6.86 XSCLSQ: ---------------------- Cycle 4 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 1.000 R-factor= 0.0000 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 30.00 0.002 0.52 XSCALE: ---------------------- Final ------------------------------------ XSCALE: Target= 0.0000 Scale= 1.000 R-factor= 0.0000 XSCALE: normal termination - convergence. XSCALE: K has been multiplied by the overall scale ($XSCFFK) 1.000 MULTiscale: SET K B 1 PA -1.0000 0.0000 2 PB 0.3300 29.9985 MULTiscale: K, B are stored in symbols $K, $B MULTiscale: the overall scale is stored in symbol $XSCFFK XREFINE> XREFINE> evaluate ($dk2=$k2-$ak2) EVALUATE: symbol $DK2 set to -0.919643E-05 (real) XREFINE> evaluate ($db2=$b2-$ab2) EVALUATE: symbol $DB2 set to -0.154317E-02 (real) XREFINE> do (pc=$k2*exp(-$b2*s()*s()/4.0)*pb) ( all ) Total of 729 structure factor elements were selected. XREFINE> show max (abs(pc-pa)) ( all ) Maximum of 729 elements = 0.0000 XREFINE> XREFINE> XREFINE> ffk=1.0 XREFINE> multiscale MULTiscale> bfmin=0. bfmax=200. MULTiscale> set1=pa k1=-1 b1=0 MULTiscale> set2=pb MULTiscale> selection=( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Total of 590 structure factor elements were selected. MULTiscale> eps=0.0001 MULTiscale> resk=5.0 MULTiscale> ? |--------------------------- MULTiscale parameters --------------------------- | least-squares: NCYC= 30 DIAG= 0 EPS= 0.0001 | initials: KINI= 1.000 BINI= 0.000 | restraints: KSMIn= 0.000 BMIN= 0.000 BMAX= 200.000 | the overall scale factor is fixed FFK= 1.000 | two resolution-dependent scales are applied. RESK= 5.000 | MULTiscale: SET K B | 1 PA -1.0000 0.0000 | 2 PB -9999.0000 -9999.0000 |------------------------------------------------------------------------------ MULTiscale> end XSCALE: total number of data sets were selected 2 XSCALE: set 1 PA is specified as the target data set XSCLSQ: ---------------------- Cycle 0 0.0100 ---------------------- XSCLSQ: Target= 15.7498 Scale= 1.000 R-factor= 4.0463 XSCLSQ: T-low = 2.3032 Scale= 1.000 R-factor= 2.7695 XSCLSQ: T-high= 13.4465 Scale= 1.000 R-factor= 4.4357 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: ---------------------- Cycle 1 0.0100 ---------------------- XSCLSQ: Target= 0.2731 Scale= 1.000 R-factor= 0.5189 XSCLSQ: T-low = 0.0163 Scale= 1.000 R-factor= 0.2312 XSCLSQ: T-high= 0.2568 Scale= 1.000 R-factor= 0.6067 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.346 bscal= 8.01 -0.654 8.01 XSCLSQ: ---------------------- Cycle 2 0.0010 ---------------------- XSCLSQ: Target= 0.0076 Scale= 1.000 R-factor= 0.0810 XSCLSQ: T-low = 0.0001 Scale= 1.000 R-factor= 0.0125 XSCLSQ: T-high= 0.0076 Scale= 1.000 R-factor= 0.1019 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.316 bscal= 22.62 -0.031 14.61 XSCLSQ: ---------------------- Cycle 3 0.0001 ---------------------- XSCLSQ: Target= 0.0000 Scale= 1.000 R-factor= 0.0039 XSCLSQ: T-low = 0.0000 Scale= 1.000 R-factor= 0.0015 XSCLSQ: T-high= 0.0000 Scale= 1.000 R-factor= 0.0047 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.328 bscal= 29.48 0.013 6.86 XSCLSQ: ---------------------- Cycle 4 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 1.000 R-factor= 0.0000 XSCLSQ: T-low = 0.0000 Scale= 1.000 R-factor= 0.0000 XSCLSQ: T-high= 0.0000 Scale= 1.000 R-factor= 0.0000 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.330 bscal= 30.00 0.002 0.52 XSCALE: ---------------------- Final ------------------------------------ XSCALE: Target= 0.0000 Scale= 1.000 R-factor= 0.0000 XSCALE: normal termination - convergence. XSCALE: K has been multiplied by the overall scale ($XSCFFK) 1.000 MULTiscale: SET K B 1 PA -1.0000 0.0000 2 PB 0.3300 29.9985 MULTiscale: K, B are stored in symbols $K, $B MULTiscale: the overall scale is stored in symbol $XSCFFK XREFINE> XREFINE> evaluate ($dk2=$k2-$ak2) EVALUATE: symbol $DK2 set to -0.919643E-05 (real) XREFINE> evaluate ($db2=$b2-$ab2) EVALUATE: symbol $DB2 set to -0.154317E-02 (real) XREFINE> do (pc=$k2*exp(-$b2*s()*s()/4.0)*pb) ( all ) Total of 729 structure factor elements were selected. XREFINE> show max (abs(pc-pa)) ( all ) Maximum of 729 elements = 0.0000 XREFINE> XREFINE> XREFINE> XREFINE> ffk=0.0 XREFINE> multiscale MULTiscale> bfmin=0. bfmax=200. MULTiscale> set1=pa k1=-1 b1=0 MULTiscale> set2=pb MULTiscale> selection=( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Total of 590 structure factor elements were selected. MULTiscale> eps=0.0001 MULTiscale> ffk1=0.33 MULTiscale> ? |--------------------------- MULTiscale parameters --------------------------- | least-squares: NCYC= 30 DIAG= 0 EPS= 0.0001 | initials: KINI= 1.000 BINI= 0.000 | restraints: KSMIn= 0.000 BMIN= 0.000 BMAX= 200.000 | MULTiscale: SET K B | 1 PA -1.0000 0.0000 | 2 PB -9999.0000 -9999.0000 |------------------------------------------------------------------------------ MULTiscale> end XSCALE: total number of data sets were selected 2 XSCALE: set 1 PA is specified as the target data set XSCLSQ: ---------------------- Cycle 0 0.0100 ---------------------- XSCLSQ: Target= 0.0405 Scale= 0.198 R-factor= 0.1758 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: ---------------------- Cycle 1 0.0100 ---------------------- XSCLSQ: Target= 0.0005 Scale= 0.214 R-factor= 0.0202 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 1.466 bscal= 26.63 0.466 26.63 XSCLSQ: ---------------------- Cycle 2 0.0010 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.214 R-factor= 0.0003 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 1.540 bscal= 29.96 0.074 3.33 XSCALE: ---------------------- Final ------------------------------------ XSCALE: Target= 0.0000 Scale= 0.214 R-factor= 0.0003 XSCALE: normal termination - convergence. XSCALE: K has been multiplied by the overall scale ($XSCFFK) 0.214 MULTiscale: SET K B 1 PA -1.0000 0.0000 2 PB 0.3298 29.9561 MULTiscale: K, B are stored in symbols $K, $B MULTiscale: the overall scale is stored in symbol $XSCFFK XREFINE> XREFINE> evaluate ($dk2=$k2-$ak2) EVALUATE: symbol $DK2 set to -0.216248E-03 (real) XREFINE> evaluate ($db2=$b2-$ab2) EVALUATE: symbol $DB2 set to -0.438806E-01 (real) XREFINE> do (pc=$k2*exp(-$b2*s()*s()/4.0)*pb) ( all ) Total of 729 structure factor elements were selected. XREFINE> show max (abs(pc-pa)) ( all ) Maximum of 729 elements = 0.0002 XREFINE> XREFINE> XREFINE> XREFINE> multiscale MULTiscale> bfmin=0. bfmax=200. MULTiscale> set1=pa k1=-1 b1=0 MULTiscale> set2=pb MULTiscale> selection=( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Total of 590 structure factor elements were selected. MULTiscale> eps=0.0001 MULTiscale> resk=5.0 MULTiscale> ffk1=0.33 MULTiscale> ? |--------------------------- MULTiscale parameters --------------------------- | least-squares: NCYC= 30 DIAG= 0 EPS= 0.0001 | initials: KINI= 1.000 BINI= 0.000 | restraints: KSMIn= 0.000 BMIN= 0.000 BMAX= 200.000 | two resolution-dependent scales are applied. RESK= 5.000 | overall scale for low resolution is fixed FFK1= 0.330 | MULTiscale: SET K B | 1 PA -1.0000 0.0000 | 2 PB -9999.0000 -9999.0000 |------------------------------------------------------------------------------ MULTiscale> end XSCALE: total number of data sets were selected 2 XSCALE: set 1 PA is specified as the target data set XSCLSQ: ---------------------- Cycle 0 0.0100 ---------------------- XSCLSQ: Target= 0.0405 Scale= 0.198 R-factor= 0.1758 XSCLSQ: T-low = 0.0185 Scale= 0.330 R-factor= 0.2439 XSCLSQ: T-high= 0.0165 Scale= 0.184 R-factor= 0.1330 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: ---------------------- Cycle 1 0.0100 ---------------------- XSCLSQ: Target= 0.0405 Scale= 0.220 R-factor= 0.1758 XSCLSQ: T-low = 0.0050 Scale= 0.330 R-factor= 0.1200 XSCLSQ: T-high= 0.0165 Scale= 0.204 R-factor= 0.1330 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.900 bscal= 0.00 -0.100 -1.43 XSCLSQ: ---------------------- Cycle 2 0.0010 ---------------------- XSCLSQ: Target= 0.0302 Scale= 0.232 R-factor= 0.1522 XSCLSQ: T-low = 0.0044 Scale= 0.330 R-factor= 0.1149 XSCLSQ: T-high= 0.0123 Scale= 0.217 R-factor= 0.1148 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.924 bscal= 4.18 0.024 4.18 XSCLSQ: ---------------------- Cycle 3 0.0001 ---------------------- XSCLSQ: Target= 0.0230 Scale= 0.243 R-factor= 0.1332 XSCLSQ: T-low = 0.0036 Scale= 0.330 R-factor= 0.1040 XSCLSQ: T-high= 0.0094 Scale= 0.229 R-factor= 0.1003 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.937 bscal= 7.49 0.013 3.31 XSCLSQ: ---------------------- Cycle 4 0.0000 ---------------------- XSCLSQ: Target= 0.0176 Scale= 0.253 R-factor= 0.1165 XSCLSQ: T-low = 0.0029 Scale= 0.330 R-factor= 0.0935 XSCLSQ: T-high= 0.0071 Scale= 0.239 R-factor= 0.0876 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.948 bscal= 10.38 0.011 2.89 XSCLSQ: ---------------------- Cycle 5 0.0000 ---------------------- XSCLSQ: Target= 0.0133 Scale= 0.262 R-factor= 0.1017 XSCLSQ: T-low = 0.0023 Scale= 0.330 R-factor= 0.0836 XSCLSQ: T-high= 0.0054 Scale= 0.249 R-factor= 0.0765 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.957 bscal= 12.91 0.009 2.53 XSCLSQ: ---------------------- Cycle 6 0.0000 ---------------------- XSCLSQ: Target= 0.0101 Scale= 0.270 R-factor= 0.0887 XSCLSQ: T-low = 0.0018 Scale= 0.330 R-factor= 0.0745 XSCLSQ: T-high= 0.0041 Scale= 0.258 R-factor= 0.0667 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.964 bscal= 15.11 0.007 2.21 XSCLSQ: ---------------------- Cycle 7 0.0000 ---------------------- XSCLSQ: Target= 0.0077 Scale= 0.277 R-factor= 0.0774 XSCLSQ: T-low = 0.0014 Scale= 0.330 R-factor= 0.0661 XSCLSQ: T-high= 0.0031 Scale= 0.267 R-factor= 0.0582 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.970 bscal= 17.04 0.006 1.92 XSCLSQ: ---------------------- Cycle 8 0.0000 ---------------------- XSCLSQ: Target= 0.0058 Scale= 0.283 R-factor= 0.0674 XSCLSQ: T-low = 0.0011 Scale= 0.330 R-factor= 0.0586 XSCLSQ: T-high= 0.0024 Scale= 0.274 R-factor= 0.0507 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.975 bscal= 18.72 0.005 1.68 XSCLSQ: ---------------------- Cycle 9 0.0000 ---------------------- XSCLSQ: Target= 0.0044 Scale= 0.289 R-factor= 0.0587 XSCLSQ: T-low = 0.0009 Scale= 0.330 R-factor= 0.0518 XSCLSQ: T-high= 0.0018 Scale= 0.280 R-factor= 0.0442 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.979 bscal= 20.18 0.004 1.46 XSCLSQ: ---------------------- Cycle 10 0.0000 ---------------------- XSCLSQ: Target= 0.0033 Scale= 0.294 R-factor= 0.0512 XSCLSQ: T-low = 0.0007 Scale= 0.330 R-factor= 0.0457 XSCLSQ: T-high= 0.0014 Scale= 0.286 R-factor= 0.0385 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.983 bscal= 21.45 0.003 1.27 XSCLSQ: ---------------------- Cycle 11 0.0000 ---------------------- XSCLSQ: Target= 0.0025 Scale= 0.298 R-factor= 0.0446 XSCLSQ: T-low = 0.0005 Scale= 0.330 R-factor= 0.0402 XSCLSQ: T-high= 0.0010 Scale= 0.292 R-factor= 0.0335 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.986 bscal= 22.55 0.003 1.11 XSCLSQ: ---------------------- Cycle 12 0.0000 ---------------------- XSCLSQ: Target= 0.0019 Scale= 0.302 R-factor= 0.0388 XSCLSQ: T-low = 0.0004 Scale= 0.330 R-factor= 0.0354 XSCLSQ: T-high= 0.0008 Scale= 0.296 R-factor= 0.0292 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.988 bscal= 23.52 0.002 0.96 XSCLSQ: ---------------------- Cycle 13 0.0000 ---------------------- XSCLSQ: Target= 0.0015 Scale= 0.306 R-factor= 0.0338 XSCLSQ: T-low = 0.0003 Scale= 0.330 R-factor= 0.0310 XSCLSQ: T-high= 0.0006 Scale= 0.300 R-factor= 0.0254 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.990 bscal= 24.35 0.002 0.84 XSCLSQ: ---------------------- Cycle 14 0.0000 ---------------------- XSCLSQ: Target= 0.0011 Scale= 0.309 R-factor= 0.0295 XSCLSQ: T-low = 0.0002 Scale= 0.330 R-factor= 0.0272 XSCLSQ: T-high= 0.0004 Scale= 0.304 R-factor= 0.0222 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.991 bscal= 25.08 0.002 0.73 XSCLSQ: ---------------------- Cycle 15 0.0000 ---------------------- XSCLSQ: Target= 0.0008 Scale= 0.311 R-factor= 0.0257 XSCLSQ: T-low = 0.0002 Scale= 0.330 R-factor= 0.0239 XSCLSQ: T-high= 0.0003 Scale= 0.307 R-factor= 0.0193 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.993 bscal= 25.72 0.001 0.63 XSCLSQ: ---------------------- Cycle 16 0.0000 ---------------------- XSCLSQ: Target= 0.0006 Scale= 0.314 R-factor= 0.0224 XSCLSQ: T-low = 0.0001 Scale= 0.330 R-factor= 0.0209 XSCLSQ: T-high= 0.0003 Scale= 0.310 R-factor= 0.0168 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.994 bscal= 26.27 0.001 0.55 XSCLSQ: ---------------------- Cycle 17 0.0000 ---------------------- XSCLSQ: Target= 0.0005 Scale= 0.316 R-factor= 0.0195 XSCLSQ: T-low = 0.0001 Scale= 0.330 R-factor= 0.0183 XSCLSQ: T-high= 0.0002 Scale= 0.313 R-factor= 0.0147 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.995 bscal= 26.75 0.001 0.48 XSCLSQ: ---------------------- Cycle 18 0.0000 ---------------------- XSCLSQ: Target= 0.0004 Scale= 0.318 R-factor= 0.0170 XSCLSQ: T-low = 0.0001 Scale= 0.330 R-factor= 0.0160 XSCLSQ: T-high= 0.0001 Scale= 0.315 R-factor= 0.0128 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.995 bscal= 27.17 0.001 0.42 XSCLSQ: ---------------------- Cycle 19 0.0000 ---------------------- XSCLSQ: Target= 0.0003 Scale= 0.319 R-factor= 0.0148 XSCLSQ: T-low = 0.0001 Scale= 0.330 R-factor= 0.0140 XSCLSQ: T-high= 0.0001 Scale= 0.317 R-factor= 0.0111 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.996 bscal= 27.53 0.001 0.36 XSCLSQ: ---------------------- Cycle 20 0.0000 ---------------------- XSCLSQ: Target= 0.0002 Scale= 0.321 R-factor= 0.0129 XSCLSQ: T-low = 0.0000 Scale= 0.330 R-factor= 0.0123 XSCLSQ: T-high= 0.0001 Scale= 0.318 R-factor= 0.0097 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.997 bscal= 27.85 0.001 0.32 XSCLSQ: ---------------------- Cycle 21 0.0000 ---------------------- XSCLSQ: Target= 0.0002 Scale= 0.322 R-factor= 0.0112 XSCLSQ: T-low = 0.0000 Scale= 0.330 R-factor= 0.0107 XSCLSQ: T-high= 0.0001 Scale= 0.320 R-factor= 0.0085 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.997 bscal= 28.13 0.000 0.28 XSCLSQ: ---------------------- Cycle 22 0.0000 ---------------------- XSCLSQ: Target= 0.0001 Scale= 0.323 R-factor= 0.0098 XSCLSQ: T-low = 0.0000 Scale= 0.330 R-factor= 0.0094 XSCLSQ: T-high= 0.0000 Scale= 0.321 R-factor= 0.0074 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.997 bscal= 28.37 0.000 0.24 XSCLSQ: ---------------------- Cycle 23 0.0000 ---------------------- XSCLSQ: Target= 0.0001 Scale= 0.324 R-factor= 0.0085 XSCLSQ: T-low = 0.0000 Scale= 0.330 R-factor= 0.0082 XSCLSQ: T-high= 0.0000 Scale= 0.322 R-factor= 0.0064 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.998 bscal= 28.58 0.000 0.21 XSCLSQ: ---------------------- Cycle 24 0.0000 ---------------------- XSCLSQ: Target= 0.0001 Scale= 0.325 R-factor= 0.0074 XSCLSQ: T-low = 0.0000 Scale= 0.330 R-factor= 0.0071 XSCLSQ: T-high= 0.0000 Scale= 0.323 R-factor= 0.0056 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.998 bscal= 28.76 0.000 0.18 XSCLSQ: ---------------------- Cycle 25 0.0000 ---------------------- XSCLSQ: Target= 0.0001 Scale= 0.325 R-factor= 0.0065 XSCLSQ: T-low = 0.0000 Scale= 0.330 R-factor= 0.0062 XSCLSQ: T-high= 0.0000 Scale= 0.324 R-factor= 0.0049 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.998 bscal= 28.92 0.000 0.16 XSCLSQ: ---------------------- Cycle 26 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.326 R-factor= 0.0057 XSCLSQ: T-low = 0.0000 Scale= 0.330 R-factor= 0.0054 XSCLSQ: T-high= 0.0000 Scale= 0.325 R-factor= 0.0043 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.999 bscal= 29.06 0.000 0.14 XSCLSQ: ---------------------- Cycle 27 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.326 R-factor= 0.0049 XSCLSQ: T-low = 0.0000 Scale= 0.330 R-factor= 0.0047 XSCLSQ: T-high= 0.0000 Scale= 0.325 R-factor= 0.0037 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.999 bscal= 29.18 0.000 0.12 XSCLSQ: ---------------------- Cycle 28 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.327 R-factor= 0.0043 XSCLSQ: T-low = 0.0000 Scale= 0.330 R-factor= 0.0041 XSCLSQ: T-high= 0.0000 Scale= 0.326 R-factor= 0.0032 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.999 bscal= 29.28 0.000 0.11 XSCLSQ: ---------------------- Cycle 29 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.327 R-factor= 0.0037 XSCLSQ: T-low = 0.0000 Scale= 0.330 R-factor= 0.0036 XSCLSQ: T-high= 0.0000 Scale= 0.327 R-factor= 0.0028 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.999 bscal= 29.38 0.000 0.09 XSCLSQ: ---------------------- Cycle 30 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.328 R-factor= 0.0033 XSCLSQ: T-low = 0.0000 Scale= 0.330 R-factor= 0.0032 XSCLSQ: T-high= 0.0000 Scale= 0.327 R-factor= 0.0025 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.999 bscal= 29.46 0.000 0.08 XSCALE: ---------------------- Final ------------------------------------ XSCALE: Target= 0.0000 Scale= 0.328 R-factor= 0.0033 XSCALE: stop by the limited number of cycles. XSCALE: K has been multiplied by the overall scale ($XSCFFK) 0.328 MULTiscale: SET K B 1 PA -1.0000 0.0000 2 PB 0.3273 29.4555 MULTiscale: K, B are stored in symbols $K, $B MULTiscale: the overall scale is stored in symbol $XSCFFK XREFINE> XREFINE> evaluate ($dk2=$k2-$ak2) EVALUATE: symbol $DK2 set to -0.267928E-02 (real) XREFINE> evaluate ($db2=$b2-$ab2) EVALUATE: symbol $DB2 set to -0.544474 (real) XREFINE> do (pc=$k2*exp(-$b2*s()*s()/4.0)*pb) ( all ) Total of 729 structure factor elements were selected. XREFINE> show max (abs(pc-pa)) ( all ) Maximum of 729 elements = 0.0021 XREFINE> XREFINE> XREFINE> XREFINE> multiscale MULTiscale> bfmin=0. bfmax=200. MULTiscale> set1=pa k1=-1 b1=0 MULTiscale> set2=pb MULTiscale> selection=( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Total of 590 structure factor elements were selected. MULTiscale> eps=0.0001 MULTiscale> ffk2=1.0 MULTiscale> ? |--------------------------- MULTiscale parameters --------------------------- | least-squares: NCYC= 30 DIAG= 0 EPS= 0.0001 | initials: KINI= 1.000 BINI= 0.000 | restraints: KSMIn= 0.000 BMIN= 0.000 BMAX= 200.000 | MULTiscale: SET K B | 1 PA -1.0000 0.0000 | 2 PB -9999.0000 -9999.0000 |------------------------------------------------------------------------------ MULTiscale> end XSCALE: total number of data sets were selected 2 XSCALE: set 1 PA is specified as the target data set XSCLSQ: ---------------------- Cycle 0 0.0100 ---------------------- XSCLSQ: Target= 0.0405 Scale= 0.198 R-factor= 0.1758 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: ---------------------- Cycle 1 0.0100 ---------------------- XSCLSQ: Target= 0.0005 Scale= 0.214 R-factor= 0.0202 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 1.466 bscal= 26.63 0.466 26.63 XSCLSQ: ---------------------- Cycle 2 0.0010 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.214 R-factor= 0.0003 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 1.540 bscal= 29.96 0.074 3.33 XSCALE: ---------------------- Final ------------------------------------ XSCALE: Target= 0.0000 Scale= 0.214 R-factor= 0.0003 XSCALE: normal termination - convergence. XSCALE: K has been multiplied by the overall scale ($XSCFFK) 0.214 MULTiscale: SET K B 1 PA -1.0000 0.0000 2 PB 0.3298 29.9561 MULTiscale: K, B are stored in symbols $K, $B MULTiscale: the overall scale is stored in symbol $XSCFFK XREFINE> XREFINE> evaluate ($dk2=$k2-$ak2) EVALUATE: symbol $DK2 set to -0.216248E-03 (real) XREFINE> evaluate ($db2=$b2-$ab2) EVALUATE: symbol $DB2 set to -0.438806E-01 (real) XREFINE> do (pc=$k2*exp(-$b2*s()*s()/4.0)*pb) ( all ) Total of 729 structure factor elements were selected. XREFINE> show max (abs(pc-pa)) ( all ) Maximum of 729 elements = 0.0002 XREFINE> XREFINE> XREFINE> XREFINE> XREFINE> multiscale MULTiscale> bfmin=0. bfmax=200. MULTiscale> set1=pa k1=-1 b1=0 MULTiscale> set2=pb MULTiscale> selection=( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Total of 590 structure factor elements were selected. MULTiscale> eps=0.0001 MULTiscale> resk=5.0 MULTiscale> ffk2=1.0 MULTiscale> ? |--------------------------- MULTiscale parameters --------------------------- | least-squares: NCYC= 30 DIAG= 0 EPS= 0.0001 | initials: KINI= 1.000 BINI= 0.000 | restraints: KSMIn= 0.000 BMIN= 0.000 BMAX= 200.000 | two resolution-dependent scales are applied. RESK= 5.000 | overall scale for high resolution is fixed FFK2= 1.000 | MULTiscale: SET K B | 1 PA -1.0000 0.0000 | 2 PB -9999.0000 -9999.0000 |------------------------------------------------------------------------------ MULTiscale> end XSCALE: total number of data sets were selected 2 XSCALE: set 1 PA is specified as the target data set XSCLSQ: ---------------------- Cycle 0 0.0100 ---------------------- XSCLSQ: Target= 0.0405 Scale= 0.198 R-factor= 0.1758 XSCLSQ: T-low = 0.0007 Scale= 0.265 R-factor= 0.0408 XSCLSQ: T-high= 13.4465 Scale= 1.000 R-factor= 4.4357 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: ---------------------- Cycle 1 0.0100 ---------------------- XSCLSQ: Target= 0.0140 Scale= 0.556 R-factor= 0.1042 XSCLSQ: T-low = 0.0002 Scale= 0.650 R-factor= 0.0239 XSCLSQ: T-high= 0.5545 Scale= 1.000 R-factor= 0.9007 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.447 bscal= 12.48 -0.553 12.48 XSCLSQ: ---------------------- Cycle 2 0.0010 ---------------------- XSCLSQ: Target= 0.0003 Scale= 0.815 R-factor= 0.0158 XSCLSQ: T-low = 0.0000 Scale= 0.799 R-factor= 0.0036 XSCLSQ: T-high= 0.0327 Scale= 1.000 R-factor= 0.2132 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.421 bscal= 32.64 -0.026 20.16 XSCLSQ: ---------------------- Cycle 3 0.0001 ---------------------- XSCLSQ: Target= 0.0041 Scale= 0.925 R-factor= 0.0577 XSCLSQ: T-low = 0.0001 Scale= 0.864 R-factor= 0.0133 XSCLSQ: T-high= 0.0030 Scale= 1.000 R-factor= 0.0502 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.409 bscal= 39.65 -0.012 7.01 XSCLSQ: ---------------------- Cycle 4 0.0000 ---------------------- XSCLSQ: Target= 0.0025 Scale= 0.957 R-factor= 0.0452 XSCLSQ: T-low = 0.0000 Scale= 0.906 R-factor= 0.0104 XSCLSQ: T-high= 0.0012 Scale= 1.000 R-factor= 0.0345 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.384 bscal= 37.55 -0.025 -2.11 XSCLSQ: ---------------------- Cycle 5 0.0000 ---------------------- XSCLSQ: Target= 0.0012 Scale= 0.971 R-factor= 0.0306 XSCLSQ: T-low = 0.0000 Scale= 0.935 R-factor= 0.0070 XSCLSQ: T-high= 0.0006 Scale= 1.000 R-factor= 0.0234 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.366 bscal= 35.11 -0.018 -2.44 XSCLSQ: ---------------------- Cycle 6 0.0000 ---------------------- XSCLSQ: Target= 0.0005 Scale= 0.980 R-factor= 0.0208 XSCLSQ: T-low = 0.0000 Scale= 0.955 R-factor= 0.0048 XSCLSQ: T-high= 0.0003 Scale= 1.000 R-factor= 0.0159 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.354 bscal= 33.47 -0.012 -1.63 XSCLSQ: ---------------------- Cycle 7 0.0000 ---------------------- XSCLSQ: Target= 0.0003 Scale= 0.986 R-factor= 0.0143 XSCLSQ: T-low = 0.0000 Scale= 0.969 R-factor= 0.0033 XSCLSQ: T-high= 0.0001 Scale= 1.000 R-factor= 0.0110 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.347 bscal= 32.39 -0.008 -1.08 XSCLSQ: ---------------------- Cycle 8 0.0000 ---------------------- XSCLSQ: Target= 0.0001 Scale= 0.990 R-factor= 0.0099 XSCLSQ: T-low = 0.0000 Scale= 0.978 R-factor= 0.0023 XSCLSQ: T-high= 0.0001 Scale= 1.000 R-factor= 0.0076 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.341 bscal= 31.65 -0.005 -0.73 XSCLSQ: ---------------------- Cycle 9 0.0000 ---------------------- XSCLSQ: Target= 0.0001 Scale= 0.993 R-factor= 0.0069 XSCLSQ: T-low = 0.0000 Scale= 0.985 R-factor= 0.0016 XSCLSQ: T-high= 0.0000 Scale= 1.000 R-factor= 0.0053 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.338 bscal= 31.15 -0.004 -0.50 XSCLSQ: ---------------------- Cycle 10 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.995 R-factor= 0.0048 XSCLSQ: T-low = 0.0000 Scale= 0.989 R-factor= 0.0011 XSCLSQ: T-high= 0.0000 Scale= 1.000 R-factor= 0.0037 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.336 bscal= 30.80 -0.002 -0.35 XSCLSQ: ---------------------- Cycle 11 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.997 R-factor= 0.0034 XSCLSQ: T-low = 0.0000 Scale= 0.992 R-factor= 0.0008 XSCLSQ: T-high= 0.0000 Scale= 1.000 R-factor= 0.0026 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.334 bscal= 30.56 -0.002 -0.24 XSCLSQ: ---------------------- Cycle 12 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.998 R-factor= 0.0024 XSCLSQ: T-low = 0.0000 Scale= 0.995 R-factor= 0.0005 XSCLSQ: T-high= 0.0000 Scale= 1.000 R-factor= 0.0018 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.333 bscal= 30.39 -0.001 -0.17 XSCLSQ: ---------------------- Cycle 13 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.998 R-factor= 0.0017 XSCLSQ: T-low = 0.0000 Scale= 0.996 R-factor= 0.0004 XSCLSQ: T-high= 0.0000 Scale= 1.000 R-factor= 0.0013 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.332 bscal= 30.28 -0.001 -0.12 XSCLSQ: ---------------------- Cycle 14 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.999 R-factor= 0.0012 XSCLSQ: T-low = 0.0000 Scale= 0.997 R-factor= 0.0003 XSCLSQ: T-high= 0.0000 Scale= 1.000 R-factor= 0.0009 XSCLSQ: set 1 PA kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 PB kscal= 0.331 bscal= 30.19 -0.001 -0.08 XSCALE: ---------------------- Final ------------------------------------ XSCALE: Target= 0.0000 Scale= 0.999 R-factor= 0.0012 XSCALE: normal termination - convergence. XSCALE: K has been multiplied by the overall scale ($XSCFFK) 0.999 MULTiscale: SET K B 1 PA -1.0000 0.0000 2 PB 0.3310 30.1935 MULTiscale: K, B are stored in symbols $K, $B MULTiscale: the overall scale is stored in symbol $XSCFFK XREFINE> XREFINE> evaluate ($dk2=$k2-$ak2) EVALUATE: symbol $DK2 set to 0.954032E-03 (real) XREFINE> evaluate ($db2=$b2-$ab2) EVALUATE: symbol $DB2 set to 0.193456 (real) XREFINE> do (pc=$k2*exp(-$b2*s()*s()/4.0)*pb) ( all ) Total of 729 structure factor elements were selected. XREFINE> show max (abs(pc-pa)) ( all ) Maximum of 729 elements = 0.0007 XREFINE> XREFINE> XREFINE> XREFINE> end X-PLOR> X-PLOR> X-PLOR>{ ============== SECOND PART OF TESTING ========================== } X-PLOR> X-PLOR> xrefin XREFINE> XREFINE> mask MASK> mode=vdw MASK> solrad=1.0 MASK> shrink=1.2 MASK> thick=0.6 MASK> nshell=5 MASK> to=map1 MASK> end XMASK: 327 atoms have been selected for mask calculation. XMAPASU: using grid [ 72, 32, 40] and sublattice [ 72, 32, 40] Minimum brick that covers asymmetric unit: A= 0,..., 71 B= 0,..., 15 C= 0,..., 39 XMAPAS2: CPU-time: fill RHOMASK= 0.0000 XMAPAS2: CPU-time: boundary, special pos. check= 0.0000 XMAPAL: allocating space for real space object. MASKX2: CPU-time: mask-calc= 0.2500 XMASK: average mask radius around selected atoms 1.9848 A XMASK: probe radius= 1.0000 shrink radius= 1.2000 XMASK: shell= 0 from= 0 to 1.78 A, volume= 67.954% (MAP1=0) XMASK: shell= 1 from= 1.78 to 3.58 A, volume= 24.408% (MAP1= 1) XMASK: shell= 2 from= 3.58 to 4.18 A, volume= 3.047% (MAP1= 2) XMASK: shell= 3 from= 4.18 to 4.78 A, volume= 2.083% (MAP1= 3) XMASK: shell= 4 from= 4.78 to 5.38 A, volume= 1.582% (MAP1= 4) XMASK: shell= 5 from= 5.38 to infin. A, volume= 0.927% (MAP1= 5) XMASK: volume inside mask= 67.9536% (MAP1<=0) XMASK: volume outside mask= 32.0464% (MAP1>0) XREFINE> XREFINE> XREFINE> do (map2=0) ( all ) XMAPAL: allocating space for real space object. Total of 46080 map elements were selected. XREFINE> do (map2=1) ( map1=1 ) Total of 11247 map elements were selected. XREFINE> do (deri1=ft(map2)) ( all ) XMAPAL: allocating space for real space object. Total of 46080 map elements were selected. XSFAL: allocating space for complex reciprocal space object. XDOIFT: CPU-time: transformation1= 0.0000 XDOIFT: CPU-time: FFT= 0.0100 XDOIFT: CPU-time: transformation2= 0.0000 Total of 729 structure factor elements were selected. XREFINE> XREFINE> do (map2=0) ( all ) Total of 46080 map elements were selected. XREFINE> do (map2=1) ( map1=2 ) Total of 1404 map elements were selected. XREFINE> do (deri2=ft(map2)) ( all ) XMAPAL: allocating space for real space object. Total of 46080 map elements were selected. XSFAL: allocating space for complex reciprocal space object. XDOIFT: CPU-time: transformation1= 0.0000 XDOIFT: CPU-time: FFT= 0.0100 XDOIFT: CPU-time: transformation2= 0.0000 Total of 729 structure factor elements were selected. XREFINE> XREFINE> do (map2=0) ( all ) Total of 46080 map elements were selected. XREFINE> do (map2=1) ( map1=3 ) Total of 960 map elements were selected. XREFINE> do (deri3=ft(map2)) ( all ) XMAPAL: allocating space for real space object. Total of 46080 map elements were selected. XSFAL: allocating space for complex reciprocal space object. XDOIFT: CPU-time: transformation1= 0.0100 XDOIFT: CPU-time: FFT= 0.0100 XDOIFT: CPU-time: transformation2= 0.0000 XSFAL: allocating space for complex reciprocal space object. Total of 729 structure factor elements were selected. XREFINE> XREFINE> do (map2=0) ( all ) Total of 46080 map elements were selected. XREFINE> do (map2=1) ( map1=4 ) Total of 729 map elements were selected. XREFINE> do (deri4=ft(map2)) ( all ) XMAPAL: allocating space for real space object. Total of 46080 map elements were selected. XSFAL: allocating space for complex reciprocal space object. XDOIFT: CPU-time: transformation1= 0.0000 XDOIFT: CPU-time: FFT= 0.0100 XDOIFT: CPU-time: transformation2= 0.0000 XSFAL: allocating space for complex reciprocal space object. Total of 729 structure factor elements were selected. XREFINE> XREFINE> do (map2=0) ( all ) Total of 46080 map elements were selected. XREFINE> do (map2=1) ( map1=5 ) Total of 427 map elements were selected. XREFINE> do (deri5=ft(map2)) ( all ) XMAPAL: allocating space for real space object. Total of 46080 map elements were selected. XSFAL: allocating space for complex reciprocal space object. XDOIFT: CPU-time: transformation1= 0.0000 XDOIFT: CPU-time: FFT= 0.0100 XDOIFT: CPU-time: transformation2= 0.0000 XSFAL: allocating space for complex reciprocal space object. Total of 729 structure factor elements were selected. XREFINE> XREFINE> XREFINE> XREFINE>{ ==================== CHALLENGE TEST CASE ========================== } XREFINE>{ ==== carbon atomic scattering form - can we fit it ? ============ } XREFINE>{ SCATter ( chemical C* ) } XREFINE>{ 2.31000 20.8439 1.02000 10.2075 1.58860 .568700 .865000 51.6512 .215600 } XREFINE> XREFINE> evaluate ($ka1=2.31000) EVALUATE: symbol $KA1 set to 2.31000 (real) XREFINE> evaluate ($bb1=20.8439) EVALUATE: symbol $BB1 set to 20.8439 (real) XREFINE> evaluate ($ka2=1.02000) EVALUATE: symbol $KA2 set to 1.02000 (real) XREFINE> evaluate ($bb2=10.2075) EVALUATE: symbol $BB2 set to 10.2075 (real) XREFINE> evaluate ($ka3=1.58860) EVALUATE: symbol $KA3 set to 1.58860 (real) XREFINE> evaluate ($bb3=.568700) EVALUATE: symbol $BB3 set to 0.568700 (real) XREFINE> evaluate ($ka4=.865000) EVALUATE: symbol $KA4 set to 0.865000 (real) XREFINE> evaluate ($bb4=51.6512) EVALUATE: symbol $BB4 set to 51.6512 (real) XREFINE> evaluate ($ka5=.215600) EVALUATE: symbol $KA5 set to 0.215600 (real) XREFINE> XREFINE> XREFINE> do (fpart=$ka1*exp(-$bb1*s()*s()/4.0)*deri1 DO> +$ka2*exp(-$bb2*s()*s()/4.0)*deri2 DO> +$ka3*exp(-$bb3*s()*s()/4.0)*deri3 DO> +$ka4*exp(-$bb4*s()*s()/4.0)*deri4 DO> +$ka5*deri5) DO> ( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Total of 590 structure factor elements were selected. XREFINE> XREFINE> multiscale MULTiscale> bfmin=0. bfmax=200. MULTiscale> set1=fpart k1=-1 b1=0 MULTiscale> set2=deri1 MULTiscale> set3=deri2 MULTiscale> set4=deri3 MULTiscale> set5=deri4 MULTiscale> set6=deri5 b6=0.0 MULTiscale> selection=( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Total of 590 structure factor elements were selected. MULTiscale> eps=0.0001 MULTiscale> ? |--------------------------- MULTiscale parameters --------------------------- | least-squares: NCYC= 30 DIAG= 0 EPS= 0.0001 | initials: KINI= 1.000 BINI= 0.000 | restraints: KSMIn= 0.000 BMIN= 0.000 BMAX= 200.000 | MULTiscale: SET K B | 1 FPART -1.0000 0.0000 | 2 DERI1 -9999.0000 -9999.0000 | 3 DERI2 -9999.0000 -9999.0000 | 4 DERI3 -9999.0000 -9999.0000 | 5 DERI4 -9999.0000 -9999.0000 | 6 DERI5 -9999.0000 0.0000 |------------------------------------------------------------------------------ MULTiscale> end XSCALE: total number of data sets were selected 6 XSCALE: set 1 FPART is specified as the target data set XSCLSQ: ---------------------- Cycle 0 0.0100 ---------------------- XSCLSQ: Target= 0.0622 Scale= 1.965 R-factor= 0.2393 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 3 DERI2 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 4 DERI3 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 5 DERI4 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: ---------------------- Cycle 1 0.0100 ---------------------- XSCLSQ: Target= 0.0096 Scale= 1.988 R-factor= 0.0793 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.155 bscal= 17.02 0.155 17.02 XSCLSQ: set 3 DERI2 kscal= 0.843 bscal= 17.58 -0.157 17.58 XSCLSQ: set 4 DERI3 kscal= 0.844 bscal= 0.00 -0.156 -1.42 XSCLSQ: set 5 DERI4 kscal= 0.963 bscal= 36.08 -0.037 36.08 XSCLSQ: set 6 DERI5 kscal= 0.314 bscal= 0.00 -0.686 0.00 XSCLSQ: ---------------------- Cycle 2 0.0010 ---------------------- XSCLSQ: Target= 0.0001 Scale= 1.986 R-factor= 0.0082 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.161 bscal= 20.59 0.006 3.57 XSCLSQ: set 3 DERI2 kscal= 0.526 bscal= 13.20 -0.317 -4.38 XSCLSQ: set 4 DERI3 kscal= 0.794 bscal= 0.28 -0.050 0.28 XSCLSQ: set 5 DERI4 kscal= 0.427 bscal= 41.27 -0.536 5.19 XSCLSQ: set 6 DERI5 kscal= 0.108 bscal= 0.00 -0.206 0.00 XSCLSQ: ---------------------- Cycle 3 0.0001 ---------------------- XSCLSQ: Target= 0.0000 Scale= 1.986 R-factor= 0.0004 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.163 bscal= 20.84 0.002 0.25 XSCLSQ: set 3 DERI2 kscal= 0.514 bscal= 10.21 -0.012 -2.99 XSCLSQ: set 4 DERI3 kscal= 0.799 bscal= 0.52 0.005 0.24 XSCLSQ: set 5 DERI4 kscal= 0.433 bscal= 50.57 0.006 9.31 XSCLSQ: set 6 DERI5 kscal= 0.108 bscal= 0.00 0.001 0.00 XSCALE: ---------------------- Final ------------------------------------ XSCALE: Target= 0.0000 Scale= 1.986 R-factor= 0.0004 XSCALE: normal termination - convergence. XSCALE: K has been multiplied by the overall scale ($XSCFFK) 1.986 MULTiscale: SET K B 1 FPART -1.0000 0.0000 2 DERI1 2.3099 20.8353 3 DERI2 1.0203 10.2140 4 DERI3 1.5873 0.5205 5 DERI4 0.8608 50.5725 6 DERI5 0.2154 0.0000 MULTiscale: K, B are stored in symbols $K, $B MULTiscale: the overall scale is stored in symbol $XSCFFK XREFINE> XREFINE> do (deri9=$k2*exp(-$b2*s()*s()/4.0)*deri1 DO> +$k3*exp(-$b3*s()*s()/4.0)*deri2 DO> +$k4*exp(-$b4*s()*s()/4.0)*deri3 DO> +$k5*exp(-$b5*s()*s()/4.0)*deri4 DO> +$k6*deri5) DO> ( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Total of 590 structure factor elements were selected. XREFINE> show max (abs(deri9-fpart)) SHOW> ( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Maximum of 590 elements = 0.2372 XREFINE> XREFINE> XREFINE>{ test for defferent starting intial parameters } XREFINE> XREFINE> multiscale MULTiscale> bfmin=0. bfmax=200. MULTiscale> set1=fpart k1=-1 b1=0 MULTiscale> set2=deri1 MULTiscale> set3=deri2 MULTiscale> set4=deri3 MULTiscale> set5=deri4 MULTiscale> set6=deri5 b6=0.0 MULTiscale> selection=( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Total of 590 structure factor elements were selected. MULTiscale> eps=0.0001 MULTiscale> kinitial=6.0 MULTiscale> binitial=20.0 MULTiscale> ? |--------------------------- MULTiscale parameters --------------------------- | least-squares: NCYC= 30 DIAG= 0 EPS= 0.0001 | initials: KINI= 6.000 BINI= 20.000 | restraints: KSMIn= 0.000 BMIN= 0.000 BMAX= 200.000 | MULTiscale: SET K B | 1 FPART -1.0000 0.0000 | 2 DERI1 -9999.0000 -9999.0000 | 3 DERI2 -9999.0000 -9999.0000 | 4 DERI3 -9999.0000 -9999.0000 | 5 DERI4 -9999.0000 -9999.0000 | 6 DERI5 -9999.0000 0.0000 |------------------------------------------------------------------------------ MULTiscale> end XSCALE: total number of data sets were selected 6 XSCALE: set 1 FPART is specified as the target data set XSCLSQ: ---------------------- Cycle 0 0.0100 ---------------------- XSCLSQ: Target= 0.0592 Scale= 0.400 R-factor= 0.2261 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 6.000 bscal= 20.00 0.000 0.00 XSCLSQ: set 3 DERI2 kscal= 6.000 bscal= 20.00 0.000 0.00 XSCLSQ: set 4 DERI3 kscal= 6.000 bscal= 20.00 0.000 0.00 XSCLSQ: set 5 DERI4 kscal= 6.000 bscal= 20.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 6.000 bscal= 0.00 0.000 0.00 XSCLSQ: ---------------------- Cycle 1 0.0100 ---------------------- XSCLSQ: Target= 0.0120 Scale= 0.400 R-factor= 0.0862 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 6.071 bscal= 22.70 0.071 2.70 XSCLSQ: set 3 DERI2 kscal= 4.490 bscal= 30.82 -1.510 10.82 XSCLSQ: set 4 DERI3 kscal= 4.918 bscal= 13.40 -1.082 -6.60 XSCLSQ: set 5 DERI4 kscal= 5.791 bscal= 57.11 -0.209 37.11 XSCLSQ: set 6 DERI5 kscal= 1.874 bscal= 0.00 -4.126 0.00 XSCLSQ: ---------------------- Cycle 2 0.0010 ---------------------- XSCLSQ: Target= 0.0002 Scale= 0.399 R-factor= 0.0159 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 5.784 bscal= 20.94 -0.287 -1.76 XSCLSQ: set 3 DERI2 kscal= 2.548 bscal= 16.42 -1.942 -14.40 XSCLSQ: set 4 DERI3 kscal= 3.952 bscal= 2.23 -0.966 -11.17 XSCLSQ: set 5 DERI4 kscal= 2.093 bscal= 53.31 -3.698 -3.80 XSCLSQ: set 6 DERI5 kscal= 0.532 bscal= 0.00 -1.342 0.00 XSCLSQ: ---------------------- Cycle 3 0.0001 ---------------------- XSCLSQ: Target= 0.0000 Scale= 0.399 R-factor= 0.0007 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 5.790 bscal= 20.85 0.007 -0.10 XSCLSQ: set 3 DERI2 kscal= 2.542 bscal= 9.62 -0.006 -6.80 XSCLSQ: set 4 DERI3 kscal= 3.989 bscal= 0.54 0.037 -1.69 XSCLSQ: set 5 DERI4 kscal= 2.156 bscal= 51.39 0.063 -1.93 XSCLSQ: set 6 DERI5 kscal= 0.547 bscal= 0.00 0.015 0.00 XSCALE: ---------------------- Final ------------------------------------ XSCALE: Target= 0.0000 Scale= 0.399 R-factor= 0.0007 XSCALE: normal termination - convergence. XSCALE: K has been multiplied by the overall scale ($XSCFFK) 0.399 MULTiscale: SET K B 1 FPART -1.0000 0.0000 2 DERI1 2.3105 20.8452 3 DERI2 1.0143 9.6208 4 DERI3 1.5917 0.5427 5 DERI4 0.8603 51.3855 6 DERI5 0.2183 0.0000 MULTiscale: K, B are stored in symbols $K, $B MULTiscale: the overall scale is stored in symbol $XSCFFK XREFINE> XREFINE> do (deri9=$k2*exp(-$b2*s()*s()/4.0)*deri1 DO> +$k3*exp(-$b3*s()*s()/4.0)*deri2 DO> +$k4*exp(-$b4*s()*s()/4.0)*deri3 DO> +$k5*exp(-$b5*s()*s()/4.0)*deri4 DO> +$k6*deri5) DO> ( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Total of 590 structure factor elements were selected. XREFINE> show max (abs(deri9-fpart)) SHOW> ( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Maximum of 590 elements = 0.4631 XREFINE> XREFINE> XREFINE> XREFINE>{ test for diagonal approximation } XREFINE> XREFINE> multiscale MULTiscale> bfmin=0. bfmax=200. MULTiscale> set1=fpart k1=-1 b1=0 MULTiscale> set2=deri1 MULTiscale> set3=deri2 MULTiscale> set4=deri3 MULTiscale> set5=deri4 MULTiscale> set6=deri5 b6=0.0 MULTiscale> selection=( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Total of 590 structure factor elements were selected. MULTiscale> eps=0.0001 MULTiscale> diagonal=1 MULTiscale> ncycle=50 MULTiscale> ? |--------------------------- MULTiscale parameters --------------------------- | least-squares: NCYC= 50 DIAG= 1 EPS= 0.0001 | initials: KINI= 1.000 BINI= 0.000 | restraints: KSMIn= 0.000 BMIN= 0.000 BMAX= 200.000 | MULTiscale: SET K B | 1 FPART -1.0000 0.0000 | 2 DERI1 -9999.0000 -9999.0000 | 3 DERI2 -9999.0000 -9999.0000 | 4 DERI3 -9999.0000 -9999.0000 | 5 DERI4 -9999.0000 -9999.0000 | 6 DERI5 -9999.0000 0.0000 |------------------------------------------------------------------------------ MULTiscale> end XSCALE: total number of data sets were selected 6 XSCALE: set 1 FPART is specified as the target data set XSCLSQ: ---------------------- Cycle 0 0.0100 ---------------------- XSCLSQ: Target= 0.0622 Scale= 1.965 R-factor= 0.2393 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 3 DERI2 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 4 DERI3 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 5 DERI4 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: ---------------------- Cycle 1 0.0100 ---------------------- XSCLSQ: Target= 0.0272 Scale= 1.814 R-factor= 0.1684 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.032 bscal= 2.42 0.032 2.42 XSCLSQ: set 3 DERI2 kscal= 1.098 bscal= 0.00 0.098 -6.83 XSCLSQ: set 4 DERI3 kscal= 1.039 bscal= 0.00 0.039 -10.96 XSCLSQ: set 5 DERI4 kscal= 0.406 bscal= 25.73 -0.594 25.73 XSCLSQ: set 6 DERI5 kscal= 0.392 bscal= 0.00 -0.608 0.00 XSCLSQ: ---------------------- Cycle 2 0.0010 ---------------------- XSCLSQ: Target= 0.0255 Scale= 1.735 R-factor= 0.1800 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.078 bscal= 1.55 0.046 -0.88 XSCLSQ: set 3 DERI2 kscal= 0.743 bscal= 18.47 -0.355 18.47 XSCLSQ: set 4 DERI3 kscal= 0.732 bscal= 7.77 -0.307 7.77 XSCLSQ: set 5 DERI4 kscal= 0.295 bscal= 0.00 -0.111 -37.01 XSCLSQ: set 6 DERI5 kscal= 0.379 bscal= 0.00 -0.013 0.00 XSCLSQ: ---------------------- Cycle 3 0.0001 ---------------------- XSCLSQ: Target= 0.0426 Scale= 1.720 R-factor= 0.2139 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.47 -0.013 5.92 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 0.00 0.355 -37.21 XSCLSQ: set 4 DERI3 kscal= 1.217 bscal= 0.00 0.485 -50.22 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 19.67 -0.169 19.67 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 4 0.0010 ---------------------- XSCLSQ: Target= 0.0426 Scale= 1.720 R-factor= 0.2139 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.47 -0.013 5.92 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 0.00 0.355 -37.21 XSCLSQ: set 4 DERI3 kscal= 1.217 bscal= 0.00 0.485 -50.22 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 19.67 -0.169 19.67 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 5 0.0100 ---------------------- XSCLSQ: Target= 0.0426 Scale= 1.720 R-factor= 0.2139 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.47 -0.013 5.92 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 0.00 0.355 -37.21 XSCLSQ: set 4 DERI3 kscal= 1.217 bscal= 0.00 0.485 -50.22 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 19.65 -0.169 19.65 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 6 0.1000 ---------------------- XSCLSQ: Target= 0.0426 Scale= 1.720 R-factor= 0.2138 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.47 -0.013 5.92 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 0.00 0.355 -37.16 XSCLSQ: set 4 DERI3 kscal= 1.217 bscal= 0.00 0.485 -50.14 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 19.44 -0.169 19.44 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 7 1.0000 ---------------------- XSCLSQ: Target= 0.0426 Scale= 1.720 R-factor= 0.2137 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.47 -0.013 5.92 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 0.00 0.355 -36.69 XSCLSQ: set 4 DERI3 kscal= 1.217 bscal= 0.00 0.485 -49.41 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 17.64 -0.169 17.64 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 8 10.0000 ---------------------- XSCLSQ: Target= 0.0424 Scale= 1.722 R-factor= 0.2130 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.45 -0.013 5.90 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 0.00 0.355 -32.57 XSCLSQ: set 4 DERI3 kscal= 1.217 bscal= 0.00 0.485 -43.14 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 9.14 -0.169 9.14 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 9 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 10 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 11 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 12 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 13 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 14 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 15 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 16 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 17 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 18 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 19 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 20 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 21 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 22 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 23 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 24 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 25 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 26 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 27 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 28 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 29 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 30 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 31 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 32 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 33 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 34 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 35 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 36 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 37 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 38 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 39 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 40 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 41 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 42 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 43 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 44 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 45 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 46 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 47 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 48 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 49 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCLSQ: ---------------------- Cycle 50 100.0000 ---------------------- XSCLSQ: Target= 0.0380 Scale= 1.731 R-factor= 0.1994 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.065 bscal= 7.25 -0.013 5.71 XSCLSQ: set 3 DERI2 kscal= 1.099 bscal= 3.14 0.355 -15.33 XSCLSQ: set 4 DERI3 kscal= 1.216 bscal= 0.00 0.485 -19.00 XSCLSQ: set 5 DERI4 kscal= 0.126 bscal= 1.57 -0.169 1.57 XSCLSQ: set 6 DERI5 kscal= 0.000 bscal= 0.00 -0.525 0.00 XSCALE: ---------------------- Final ------------------------------------ XSCALE: Target= 0.0118 Scale= 1.769 R-factor= 0.1212 XSCALE: stop by the limited number of cycles. XSCALE: K has been multiplied by the overall scale ($XSCFFK) 1.769 MULTiscale: SET K B 1 FPART -1.0000 0.0000 2 DERI1 1.9022 2.9723 3 DERI2 1.4726 14.6397 4 DERI3 1.5088 3.0223 5 DERI4 0.4470 0.3927 6 DERI5 0.4382 0.0000 MULTiscale: K, B are stored in symbols $K, $B MULTiscale: the overall scale is stored in symbol $XSCFFK XREFINE> XREFINE> do (deri9=$k2*exp(-$b2*s()*s()/4.0)*deri1 DO> +$k3*exp(-$b3*s()*s()/4.0)*deri2 DO> +$k4*exp(-$b4*s()*s()/4.0)*deri3 DO> +$k5*exp(-$b5*s()*s()/4.0)*deri4 DO> +$k6*deri5) DO> ( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Total of 590 structure factor elements were selected. XREFINE> show max (abs(deri9-fpart)) SHOW> ( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Maximum of 590 elements = 73.0992 XREFINE> XREFINE> XREFINE> multiscale MULTiscale> bfmin=0. bfmax=200. MULTiscale> set1=fpart k1=-1 b1=0 MULTiscale> set2=deri1 MULTiscale> set3=deri2 MULTiscale> set4=deri3 MULTiscale> set5=deri4 MULTiscale> set6=deri5 b6=0.0 MULTiscale> selection=( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Total of 590 structure factor elements were selected. MULTiscale> eps=0.0001 MULTiscale> diagonal=2 MULTiscale> ncycle=50 MULTiscale> ? |--------------------------- MULTiscale parameters --------------------------- | least-squares: NCYC= 50 DIAG= 2 EPS= 0.0001 | initials: KINI= 1.000 BINI= 0.000 | restraints: KSMIn= 0.000 BMIN= 0.000 BMAX= 200.000 | MULTiscale: SET K B | 1 FPART -1.0000 0.0000 | 2 DERI1 -9999.0000 -9999.0000 | 3 DERI2 -9999.0000 -9999.0000 | 4 DERI3 -9999.0000 -9999.0000 | 5 DERI4 -9999.0000 -9999.0000 | 6 DERI5 -9999.0000 0.0000 |------------------------------------------------------------------------------ MULTiscale> end XSCALE: total number of data sets were selected 6 XSCALE: set 1 FPART is specified as the target data set XSCLSQ: ---------------------- Cycle 0 0.0100 ---------------------- XSCLSQ: Target= 0.0622 Scale= 1.965 R-factor= 0.2393 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 3 DERI2 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 4 DERI3 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 5 DERI4 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: ---------------------- Cycle 1 0.0100 ---------------------- XSCLSQ: Target= 0.0255 Scale= 1.672 R-factor= 0.1746 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.253 bscal= 19.40 0.253 19.40 XSCLSQ: set 3 DERI2 kscal= 1.012 bscal= 0.00 0.012 -6.18 XSCLSQ: set 4 DERI3 kscal= 0.204 bscal= 0.00 -0.796 -54.03 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 -1.031 -33.73 XSCLSQ: set 6 DERI5 kscal= 0.392 bscal= 0.00 -0.608 0.00 XSCLSQ: ---------------------- Cycle 2 0.0010 ---------------------- XSCLSQ: Target= 0.0119 Scale= 1.675 R-factor= 0.1150 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.289 bscal= 21.23 0.036 1.83 XSCLSQ: set 3 DERI2 kscal= 1.121 bscal= 19.75 0.110 19.75 XSCLSQ: set 4 DERI3 kscal= 0.584 bscal= 0.00 0.381 -12.62 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.188 bscal= 0.00 -0.204 0.00 XSCLSQ: ---------------------- Cycle 3 0.0001 ---------------------- XSCLSQ: Target= 0.0078 Scale= 1.698 R-factor= 0.0943 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.250 bscal= 16.89 -0.039 -4.34 XSCLSQ: set 3 DERI2 kscal= 0.917 bscal= 28.76 -0.205 9.01 XSCLSQ: set 4 DERI3 kscal= 0.600 bscal= 0.00 0.016 -11.30 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.278 bscal= 0.00 0.090 0.00 XSCLSQ: ---------------------- Cycle 4 0.0000 ---------------------- XSCLSQ: Target= 0.0046 Scale= 1.706 R-factor= 0.0650 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.302 bscal= 21.64 0.052 4.75 XSCLSQ: set 3 DERI2 kscal= 0.892 bscal= 25.60 -0.025 -3.16 XSCLSQ: set 4 DERI3 kscal= 0.831 bscal= 0.00 0.231 -12.12 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.130 bscal= 0.00 -0.148 0.00 XSCLSQ: ---------------------- Cycle 5 0.0000 ---------------------- XSCLSQ: Target= 0.0030 Scale= 1.739 R-factor= 0.0596 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.258 bscal= 17.54 -0.044 -4.11 XSCLSQ: set 3 DERI2 kscal= 0.702 bscal= 28.72 -0.190 3.12 XSCLSQ: set 4 DERI3 kscal= 0.883 bscal= 2.47 0.052 2.47 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.274 bscal= 0.00 0.144 0.00 XSCLSQ: ---------------------- Cycle 6 0.0000 ---------------------- XSCLSQ: Target= 0.0025 Scale= 1.745 R-factor= 0.0517 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.302 bscal= 21.71 0.044 4.18 XSCLSQ: set 3 DERI2 kscal= 0.676 bscal= 17.04 -0.026 -11.68 XSCLSQ: set 4 DERI3 kscal= 1.041 bscal= 0.00 0.158 -4.19 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.182 bscal= 0.00 -0.092 0.00 XSCLSQ: ---------------------- Cycle 7 0.0000 ---------------------- XSCLSQ: Target= 0.0025 Scale= 1.764 R-factor= 0.0564 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.258 bscal= 17.48 -0.044 -4.23 XSCLSQ: set 3 DERI2 kscal= 0.557 bscal= 21.20 -0.119 4.16 XSCLSQ: set 4 DERI3 kscal= 1.058 bscal= 6.49 0.017 6.49 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.328 bscal= 0.00 0.147 0.00 XSCLSQ: ---------------------- Cycle 8 0.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 9 0.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 10 0.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 11 0.0001 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 12 0.0010 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 13 0.0100 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 14 0.1000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 15 1.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 16 10.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 17 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 18 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 19 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 20 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 21 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 22 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 23 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 24 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 25 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 26 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 27 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 28 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 29 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 30 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 31 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 32 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 33 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 34 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 35 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 36 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 37 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 38 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 39 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 40 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 41 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 42 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 43 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 44 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 45 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 46 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 47 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 48 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 49 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCLSQ: ---------------------- Cycle 50 100.0000 ---------------------- XSCLSQ: Target= 0.0032 Scale= 1.757 R-factor= 0.0627 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.311 bscal= 22.43 0.054 4.95 XSCLSQ: set 3 DERI2 kscal= 0.596 bscal= 10.11 0.039 -11.09 XSCLSQ: set 4 DERI3 kscal= 1.147 bscal= 0.00 0.090 -6.58 XSCLSQ: set 5 DERI4 kscal= 0.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 0.199 bscal= 0.00 -0.130 0.00 XSCALE: ---------------------- Final ------------------------------------ XSCALE: Target= 0.0012 Scale= 1.765 R-factor= 0.0381 XSCALE: stop by the limited number of cycles. XSCALE: K has been multiplied by the overall scale ($XSCFFK) 1.765 MULTiscale: SET K B 1 FPART -1.0000 0.0000 2 DERI1 2.2439 18.7163 3 DERI2 1.0007 18.4244 4 DERI3 1.9067 4.8409 5 DERI4 0.0000 0.0000 6 DERI5 0.5225 0.0000 MULTiscale: K, B are stored in symbols $K, $B MULTiscale: the overall scale is stored in symbol $XSCFFK XREFINE> XREFINE> do (deri9=$k2*exp(-$b2*s()*s()/4.0)*deri1 DO> +$k3*exp(-$b3*s()*s()/4.0)*deri2 DO> +$k4*exp(-$b4*s()*s()/4.0)*deri3 DO> +$k5*exp(-$b5*s()*s()/4.0)*deri4 DO> +$k6*deri5) DO> ( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Total of 590 structure factor elements were selected. XREFINE> show max (abs(deri9-fpart)) SHOW> ( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Maximum of 590 elements = 25.0215 XREFINE> XREFINE> XREFINE>{ test for two resolution dependent scales } XREFINE> XREFINE> multiscale MULTiscale> bfmin=0. bfmax=200. MULTiscale> set1=fpart k1=-1 b1=0 MULTiscale> set2=deri1 MULTiscale> set3=deri2 MULTiscale> set4=deri3 MULTiscale> set5=deri4 MULTiscale> set6=deri5 b6=0.0 MULTiscale> selection=( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Total of 590 structure factor elements were selected. MULTiscale> eps=0.0001 MULTiscale> resk=5.0 MULTiscale> ? |--------------------------- MULTiscale parameters --------------------------- | least-squares: NCYC= 30 DIAG= 0 EPS= 0.0001 | initials: KINI= 1.000 BINI= 0.000 | restraints: KSMIn= 0.000 BMIN= 0.000 BMAX= 200.000 | two resolution-dependent scales are applied. RESK= 5.000 | MULTiscale: SET K B | 1 FPART -1.0000 0.0000 | 2 DERI1 -9999.0000 -9999.0000 | 3 DERI2 -9999.0000 -9999.0000 | 4 DERI3 -9999.0000 -9999.0000 | 5 DERI4 -9999.0000 -9999.0000 | 6 DERI5 -9999.0000 0.0000 |------------------------------------------------------------------------------ MULTiscale> end XSCALE: total number of data sets were selected 6 XSCALE: set 1 FPART is specified as the target data set XSCLSQ: ---------------------- Cycle 0 0.0100 ---------------------- XSCLSQ: Target= 0.0622 Scale= 1.965 R-factor= 0.2393 XSCLSQ: T-low = 0.0352 Scale= 2.148 R-factor= 0.1947 XSCLSQ: T-high= 0.0148 Scale= 1.691 R-factor= 0.2066 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 3 DERI2 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 4 DERI3 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 5 DERI4 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: ---------------------- Cycle 1 0.0100 ---------------------- XSCLSQ: Target= 0.0238 Scale= 1.966 R-factor= 0.1580 XSCLSQ: T-low = 0.0083 Scale= 2.118 R-factor= 0.0879 XSCLSQ: T-high= 0.0061 Scale= 1.721 R-factor= 0.1376 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.018 bscal= 3.83 0.018 3.83 XSCLSQ: set 3 DERI2 kscal= 0.719 bscal= 7.19 -0.281 7.19 XSCLSQ: set 4 DERI3 kscal= 0.706 bscal= 0.00 -0.294 -14.81 XSCLSQ: set 5 DERI4 kscal= 0.928 bscal= 35.66 -0.072 35.66 XSCLSQ: set 6 DERI5 kscal= 0.375 bscal= 0.00 -0.625 0.00 XSCLSQ: ---------------------- Cycle 2 0.0010 ---------------------- XSCLSQ: Target= 0.0129 Scale= 1.954 R-factor= 0.1306 XSCLSQ: T-low = 0.0010 Scale= 2.082 R-factor= 0.0336 XSCLSQ: T-high= 0.0046 Scale= 1.736 R-factor= 0.1245 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.014 bscal= 5.79 -0.004 1.96 XSCLSQ: set 3 DERI2 kscal= 0.405 bscal= 0.00 -0.314 -14.43 XSCLSQ: set 4 DERI3 kscal= 0.668 bscal= 0.00 -0.038 -16.00 XSCLSQ: set 5 DERI4 kscal= 0.373 bscal= 34.84 -0.555 -0.83 XSCLSQ: set 6 DERI5 kscal= 0.144 bscal= 0.00 -0.232 0.00 XSCLSQ: ---------------------- Cycle 3 0.0001 ---------------------- XSCLSQ: Target= 0.0095 Scale= 1.946 R-factor= 0.1126 XSCLSQ: T-low = 0.0007 Scale= 2.053 R-factor= 0.0289 XSCLSQ: T-high= 0.0035 Scale= 1.755 R-factor= 0.1082 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.039 bscal= 7.59 0.025 1.80 XSCLSQ: set 3 DERI2 kscal= 0.424 bscal= 0.00 0.019 -11.05 XSCLSQ: set 4 DERI3 kscal= 0.680 bscal= 0.00 0.012 -15.87 XSCLSQ: set 5 DERI4 kscal= 0.393 bscal= 36.32 0.020 1.49 XSCLSQ: set 6 DERI5 kscal= 0.136 bscal= 0.00 -0.008 0.00 XSCLSQ: ---------------------- Cycle 4 0.0000 ---------------------- XSCLSQ: Target= 0.0068 Scale= 1.939 R-factor= 0.0952 XSCLSQ: T-low = 0.0005 Scale= 2.027 R-factor= 0.0247 XSCLSQ: T-high= 0.0025 Scale= 1.775 R-factor= 0.0918 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.064 bscal= 9.37 0.025 1.78 XSCLSQ: set 3 DERI2 kscal= 0.437 bscal= 0.00 0.013 -8.14 XSCLSQ: set 4 DERI3 kscal= 0.702 bscal= 0.00 0.022 -13.62 XSCLSQ: set 5 DERI4 kscal= 0.401 bscal= 38.45 0.008 2.13 XSCLSQ: set 6 DERI5 kscal= 0.134 bscal= 0.00 -0.001 0.00 XSCLSQ: ---------------------- Cycle 5 0.0000 ---------------------- XSCLSQ: Target= 0.0045 Scale= 1.934 R-factor= 0.0773 XSCLSQ: T-low = 0.0004 Scale= 2.005 R-factor= 0.0201 XSCLSQ: T-high= 0.0016 Scale= 1.798 R-factor= 0.0743 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.087 bscal= 11.13 0.023 1.76 XSCLSQ: set 3 DERI2 kscal= 0.450 bscal= 0.00 0.013 -5.20 XSCLSQ: set 4 DERI3 kscal= 0.728 bscal= 0.00 0.025 -10.59 XSCLSQ: set 5 DERI4 kscal= 0.407 bscal= 40.06 0.006 1.61 XSCLSQ: set 6 DERI5 kscal= 0.131 bscal= 0.00 -0.003 0.00 XSCLSQ: ---------------------- Cycle 6 0.0000 ---------------------- XSCLSQ: Target= 0.0027 Scale= 1.932 R-factor= 0.0601 XSCLSQ: T-low = 0.0002 Scale= 1.985 R-factor= 0.0157 XSCLSQ: T-high= 0.0010 Scale= 1.823 R-factor= 0.0572 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.109 bscal= 12.90 0.022 1.77 XSCLSQ: set 3 DERI2 kscal= 0.464 bscal= 0.00 0.014 -2.22 XSCLSQ: set 4 DERI3 kscal= 0.749 bscal= 0.00 0.021 -8.02 XSCLSQ: set 5 DERI4 kscal= 0.414 bscal= 41.74 0.007 1.68 XSCLSQ: set 6 DERI5 kscal= 0.128 bscal= 0.00 -0.003 0.00 XSCLSQ: ---------------------- Cycle 7 0.0000 ---------------------- XSCLSQ: Target= 0.0016 Scale= 1.929 R-factor= 0.0455 XSCLSQ: T-low = 0.0001 Scale= 1.969 R-factor= 0.0121 XSCLSQ: T-high= 0.0005 Scale= 1.845 R-factor= 0.0427 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.129 bscal= 14.56 0.020 1.67 XSCLSQ: set 3 DERI2 kscal= 0.476 bscal= 0.26 0.012 0.26 XSCLSQ: set 4 DERI3 kscal= 0.766 bscal= 0.00 0.018 -6.40 XSCLSQ: set 5 DERI4 kscal= 0.423 bscal= 45.28 0.009 3.54 XSCLSQ: set 6 DERI5 kscal= 0.127 bscal= 0.00 -0.001 0.00 XSCLSQ: ---------------------- Cycle 8 0.0000 ---------------------- XSCLSQ: Target= 0.0009 Scale= 1.927 R-factor= 0.0343 XSCLSQ: T-low = 0.0001 Scale= 1.957 R-factor= 0.0091 XSCLSQ: T-high= 0.0003 Scale= 1.863 R-factor= 0.0322 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.146 bscal= 16.04 0.017 1.47 XSCLSQ: set 3 DERI2 kscal= 0.490 bscal= 2.61 0.014 2.35 XSCLSQ: set 4 DERI3 kscal= 0.780 bscal= 0.00 0.013 -4.68 XSCLSQ: set 5 DERI4 kscal= 0.432 bscal= 47.05 0.009 1.77 XSCLSQ: set 6 DERI5 kscal= 0.122 bscal= 0.00 -0.005 0.00 XSCLSQ: ---------------------- Cycle 9 0.0000 ---------------------- XSCLSQ: Target= 0.0005 Scale= 1.926 R-factor= 0.0256 XSCLSQ: T-low = 0.0000 Scale= 1.947 R-factor= 0.0069 XSCLSQ: T-high= 0.0002 Scale= 1.877 R-factor= 0.0239 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.160 bscal= 17.21 0.014 1.17 XSCLSQ: set 3 DERI2 kscal= 0.499 bscal= 4.38 0.010 1.77 XSCLSQ: set 4 DERI3 kscal= 0.791 bscal= 0.00 0.011 -3.37 XSCLSQ: set 5 DERI4 kscal= 0.437 bscal= 48.22 0.005 1.17 XSCLSQ: set 6 DERI5 kscal= 0.120 bscal= 0.00 -0.002 0.00 XSCLSQ: ---------------------- Cycle 10 0.0000 ---------------------- XSCLSQ: Target= 0.0003 Scale= 1.925 R-factor= 0.0188 XSCLSQ: T-low = 0.0000 Scale= 1.941 R-factor= 0.0051 XSCLSQ: T-high= 0.0001 Scale= 1.888 R-factor= 0.0174 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.171 bscal= 18.12 0.011 0.91 XSCLSQ: set 3 DERI2 kscal= 0.507 bscal= 5.77 0.007 1.39 XSCLSQ: set 4 DERI3 kscal= 0.800 bscal= 0.00 0.009 -2.35 XSCLSQ: set 5 DERI4 kscal= 0.440 bscal= 49.07 0.003 0.85 XSCLSQ: set 6 DERI5 kscal= 0.118 bscal= 0.00 -0.002 0.00 XSCLSQ: ---------------------- Cycle 11 0.0000 ---------------------- XSCLSQ: Target= 0.0001 Scale= 1.924 R-factor= 0.0137 XSCLSQ: T-low = 0.0000 Scale= 1.935 R-factor= 0.0037 XSCLSQ: T-high= 0.0000 Scale= 1.897 R-factor= 0.0123 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.179 bscal= 18.82 0.008 0.70 XSCLSQ: set 3 DERI2 kscal= 0.513 bscal= 6.87 0.006 1.10 XSCLSQ: set 4 DERI3 kscal= 0.807 bscal= 0.00 0.007 -1.56 XSCLSQ: set 5 DERI4 kscal= 0.443 bscal= 49.72 0.003 0.65 XSCLSQ: set 6 DERI5 kscal= 0.116 bscal= 0.00 -0.001 0.00 XSCLSQ: ---------------------- Cycle 12 0.0000 ---------------------- XSCLSQ: Target= 0.0001 Scale= 1.923 R-factor= 0.0098 XSCLSQ: T-low = 0.0000 Scale= 1.932 R-factor= 0.0027 XSCLSQ: T-high= 0.0000 Scale= 1.904 R-factor= 0.0085 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.185 bscal= 19.36 0.006 0.54 XSCLSQ: set 3 DERI2 kscal= 0.517 bscal= 7.73 0.005 0.86 XSCLSQ: set 4 DERI3 kscal= 0.813 bscal= 0.00 0.005 -0.98 XSCLSQ: set 5 DERI4 kscal= 0.445 bscal= 50.22 0.002 0.50 XSCLSQ: set 6 DERI5 kscal= 0.115 bscal= 0.00 -0.001 0.00 XSCLSQ: ---------------------- Cycle 13 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 1.923 R-factor= 0.0069 XSCLSQ: T-low = 0.0000 Scale= 1.929 R-factor= 0.0019 XSCLSQ: T-high= 0.0000 Scale= 1.909 R-factor= 0.0057 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.190 bscal= 19.77 0.005 0.41 XSCLSQ: set 3 DERI2 kscal= 0.521 bscal= 8.40 0.004 0.67 XSCLSQ: set 4 DERI3 kscal= 0.816 bscal= 0.00 0.004 -0.54 XSCLSQ: set 5 DERI4 kscal= 0.446 bscal= 50.61 0.001 0.39 XSCLSQ: set 6 DERI5 kscal= 0.114 bscal= 0.00 -0.001 0.00 XSCLSQ: ---------------------- Cycle 14 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 1.923 R-factor= 0.0047 XSCLSQ: T-low = 0.0000 Scale= 1.927 R-factor= 0.0013 XSCLSQ: T-high= 0.0000 Scale= 1.913 R-factor= 0.0037 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.193 bscal= 20.07 0.003 0.31 XSCLSQ: set 3 DERI2 kscal= 0.524 bscal= 8.91 0.003 0.51 XSCLSQ: set 4 DERI3 kscal= 0.819 bscal= 0.00 0.003 -0.22 XSCLSQ: set 5 DERI4 kscal= 0.447 bscal= 50.90 0.001 0.30 XSCLSQ: set 6 DERI5 kscal= 0.114 bscal= 0.00 -0.001 0.00 XSCLSQ: ---------------------- Cycle 15 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 1.923 R-factor= 0.0032 XSCLSQ: T-low = 0.0000 Scale= 1.926 R-factor= 0.0009 XSCLSQ: T-high= 0.0000 Scale= 1.916 R-factor= 0.0024 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.196 bscal= 20.31 0.003 0.23 XSCLSQ: set 3 DERI2 kscal= 0.526 bscal= 9.30 0.002 0.39 XSCLSQ: set 4 DERI3 kscal= 0.821 bscal= 0.02 0.002 0.02 XSCLSQ: set 5 DERI4 kscal= 0.448 bscal= 51.13 0.001 0.22 XSCLSQ: set 6 DERI5 kscal= 0.113 bscal= 0.00 -0.001 0.00 XSCLSQ: ---------------------- Cycle 16 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 1.923 R-factor= 0.0022 XSCLSQ: T-low = 0.0000 Scale= 1.925 R-factor= 0.0006 XSCLSQ: T-high= 0.0000 Scale= 1.919 R-factor= 0.0016 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.197 bscal= 20.48 0.002 0.17 XSCLSQ: set 3 DERI2 kscal= 0.527 bscal= 9.59 0.001 0.29 XSCLSQ: set 4 DERI3 kscal= 0.823 bscal= 0.20 0.001 0.18 XSCLSQ: set 5 DERI4 kscal= 0.449 bscal= 51.29 0.001 0.17 XSCLSQ: set 6 DERI5 kscal= 0.113 bscal= 0.00 0.000 0.00 XSCLSQ: ---------------------- Cycle 17 0.0000 ---------------------- XSCLSQ: Target= 0.0000 Scale= 1.923 R-factor= 0.0015 XSCLSQ: T-low = 0.0000 Scale= 1.924 R-factor= 0.0004 XSCLSQ: T-high= 0.0000 Scale= 1.920 R-factor= 0.0011 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.199 bscal= 20.60 0.001 0.12 XSCLSQ: set 3 DERI2 kscal= 0.528 bscal= 9.79 0.001 0.20 XSCLSQ: set 4 DERI3 kscal= 0.824 bscal= 0.32 0.001 0.12 XSCLSQ: set 5 DERI4 kscal= 0.449 bscal= 51.41 0.000 0.11 XSCLSQ: set 6 DERI5 kscal= 0.113 bscal= 0.00 0.000 0.00 XSCALE: ---------------------- Final ------------------------------------ XSCALE: Target= 0.0000 Scale= 1.923 R-factor= 0.0015 XSCALE: normal termination - convergence. XSCALE: K has been multiplied by the overall scale ($XSCFFK) 1.923 MULTiscale: SET K B 1 FPART -1.0000 0.0000 2 DERI1 2.3050 20.5951 3 DERI2 1.0158 9.7861 4 DERI3 1.5844 0.3155 5 DERI4 0.8634 51.4088 6 DERI5 0.2167 0.0000 MULTiscale: K, B are stored in symbols $K, $B MULTiscale: the overall scale is stored in symbol $XSCFFK XREFINE> XREFINE> do (deri9=$k2*exp(-$b2*s()*s()/4.0)*deri1 DO> +$k3*exp(-$b3*s()*s()/4.0)*deri2 DO> +$k4*exp(-$b4*s()*s()/4.0)*deri3 DO> +$k5*exp(-$b5*s()*s()/4.0)*deri4 DO> +$k6*deri5) DO> ( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Total of 590 structure factor elements were selected. XREFINE> show max (abs(deri9-fpart)) SHOW> ( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Maximum of 590 elements = 0.7093 XREFINE> XREFINE> XREFINE>{ test for fixing FFKs } XREFINE> XREFINE> ffk=1.0 XREFINE> multiscale MULTiscale> bfmin=0. bfmax=200. MULTiscale> set1=fpart k1=-1 b1=0 MULTiscale> set2=deri1 MULTiscale> set3=deri2 MULTiscale> set4=deri3 MULTiscale> set5=deri4 MULTiscale> set6=deri5 b6=0.0 MULTiscale> selection=( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Total of 590 structure factor elements were selected. MULTiscale> eps=0.0001 MULTiscale> resk=5.0 MULTiscale> ? |--------------------------- MULTiscale parameters --------------------------- | least-squares: NCYC= 30 DIAG= 0 EPS= 0.0001 | initials: KINI= 1.000 BINI= 0.000 | restraints: KSMIn= 0.000 BMIN= 0.000 BMAX= 200.000 | the overall scale factor is fixed FFK= 1.000 | two resolution-dependent scales are applied. RESK= 5.000 | MULTiscale: SET K B | 1 FPART -1.0000 0.0000 | 2 DERI1 -9999.0000 -9999.0000 | 3 DERI2 -9999.0000 -9999.0000 | 4 DERI3 -9999.0000 -9999.0000 | 5 DERI4 -9999.0000 -9999.0000 | 6 DERI5 -9999.0000 0.0000 |------------------------------------------------------------------------------ MULTiscale> end XSCALE: total number of data sets were selected 6 XSCALE: set 1 FPART is specified as the target data set XSCLSQ: ---------------------- Cycle 0 0.0100 ---------------------- XSCLSQ: Target= 0.2883 Scale= 1.000 R-factor= 0.4711 XSCLSQ: T-low = 0.2270 Scale= 1.000 R-factor= 0.5457 XSCLSQ: T-high= 0.0613 Scale= 1.000 R-factor= 0.4135 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 3 DERI2 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 4 DERI3 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 5 DERI4 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: ---------------------- Cycle 1 0.0100 ---------------------- XSCLSQ: Target= 0.0278 Scale= 1.000 R-factor= 0.1757 XSCLSQ: T-low = 0.0158 Scale= 1.000 R-factor= 0.1336 XSCLSQ: T-high= 0.0121 Scale= 1.000 R-factor= 0.2082 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 2.208 bscal= 29.29 1.208 29.29 XSCLSQ: set 3 DERI2 kscal= 1.613 bscal= 29.73 0.613 29.73 XSCLSQ: set 4 DERI3 kscal= 1.560 bscal= 0.00 0.560 -6.83 XSCLSQ: set 5 DERI4 kscal= 1.797 bscal= 64.74 0.797 64.74 XSCLSQ: set 6 DERI5 kscal= 0.560 bscal= 0.00 -0.440 0.00 XSCLSQ: ---------------------- Cycle 2 0.0010 ---------------------- XSCLSQ: Target= 0.0004 Scale= 1.000 R-factor= 0.0226 XSCLSQ: T-low = 0.0000 Scale= 1.000 R-factor= 0.0070 XSCLSQ: T-high= 0.0003 Scale= 1.000 R-factor= 0.0346 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 2.300 bscal= 19.38 0.092 -9.91 XSCLSQ: set 3 DERI2 kscal= 1.023 bscal= 14.67 -0.591 -15.06 XSCLSQ: set 4 DERI3 kscal= 1.571 bscal= 0.00 0.011 -0.14 XSCLSQ: set 5 DERI4 kscal= 0.854 bscal= 56.63 -0.942 -8.11 XSCLSQ: set 6 DERI5 kscal= 0.215 bscal= 0.00 -0.345 0.00 XSCLSQ: ---------------------- Cycle 3 0.0001 ---------------------- XSCLSQ: Target= 0.0000 Scale= 1.000 R-factor= 0.0003 XSCLSQ: T-low = 0.0000 Scale= 1.000 R-factor= 0.0001 XSCLSQ: T-high= 0.0000 Scale= 1.000 R-factor= 0.0004 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 2.309 bscal= 20.81 0.010 1.43 XSCLSQ: set 3 DERI2 kscal= 1.019 bscal= 9.99 -0.004 -4.68 XSCLSQ: set 4 DERI3 kscal= 1.588 bscal= 0.54 0.016 0.54 XSCLSQ: set 5 DERI4 kscal= 0.864 bscal= 51.21 0.010 -5.43 XSCLSQ: set 6 DERI5 kscal= 0.215 bscal= 0.00 0.000 0.00 XSCALE: ---------------------- Final ------------------------------------ XSCALE: Target= 0.0000 Scale= 1.000 R-factor= 0.0003 XSCALE: normal termination - convergence. XSCALE: K has been multiplied by the overall scale ($XSCFFK) 1.000 MULTiscale: SET K B 1 FPART -1.0000 0.0000 2 DERI1 2.3095 20.8116 3 DERI2 1.0191 9.9859 4 DERI3 1.5877 0.5444 5 DERI4 0.8639 51.2074 6 DERI5 0.2152 0.0000 MULTiscale: K, B are stored in symbols $K, $B MULTiscale: the overall scale is stored in symbol $XSCFFK XREFINE> XREFINE> do (deri9=$k2*exp(-$b2*s()*s()/4.0)*deri1 DO> +$k3*exp(-$b3*s()*s()/4.0)*deri2 DO> +$k4*exp(-$b4*s()*s()/4.0)*deri3 DO> +$k5*exp(-$b5*s()*s()/4.0)*deri4 DO> +$k6*deri5) DO> ( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Total of 590 structure factor elements were selected. XREFINE> show max (abs(deri9-fpart)) SHOW> ( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Maximum of 590 elements = 0.1953 XREFINE> XREFINE> XREFINE> ffk=1.0 XREFINE> multiscale MULTiscale> bfmin=0. bfmax=200. MULTiscale> set1=fpart k1=-1 b1=0 MULTiscale> set2=deri1 MULTiscale> set3=deri2 MULTiscale> set4=deri3 MULTiscale> set5=deri4 MULTiscale> set6=deri5 b6=0.0 MULTiscale> selection=( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Total of 590 structure factor elements were selected. MULTiscale> eps=0.0001 MULTiscale> resk=5.0 MULTiscale> ffk2=1.5 MULTiscale> ? |--------------------------- MULTiscale parameters --------------------------- | least-squares: NCYC= 30 DIAG= 0 EPS= 0.0001 | initials: KINI= 1.000 BINI= 0.000 | restraints: KSMIn= 0.000 BMIN= 0.000 BMAX= 200.000 | the overall scale factor is fixed FFK= 1.000 | two resolution-dependent scales are applied. RESK= 5.000 | overall scale for high resolution is fixed FFK2= 1.500 | MULTiscale: SET K B | 1 FPART -1.0000 0.0000 | 2 DERI1 -9999.0000 -9999.0000 | 3 DERI2 -9999.0000 -9999.0000 | 4 DERI3 -9999.0000 -9999.0000 | 5 DERI4 -9999.0000 -9999.0000 | 6 DERI5 -9999.0000 0.0000 |------------------------------------------------------------------------------ MULTiscale> end XSCALE: total number of data sets were selected 6 XSCALE: set 1 FPART is specified as the target data set XSCLSQ: ---------------------- Cycle 0 0.0100 ---------------------- XSCLSQ: Target= 0.2883 Scale= 1.000 R-factor= 0.4711 XSCLSQ: T-low = 0.2270 Scale= 1.000 R-factor= 0.5457 XSCLSQ: T-high= 0.0613 Scale= 1.000 R-factor= 0.4135 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 3 DERI2 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 4 DERI3 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 5 DERI4 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 6 DERI5 kscal= 1.000 bscal= 0.00 0.000 0.00 XSCLSQ: ---------------------- Cycle 1 0.0100 ---------------------- XSCLSQ: Target= 0.0278 Scale= 1.000 R-factor= 0.1757 XSCLSQ: T-low = 0.0158 Scale= 1.000 R-factor= 0.1336 XSCLSQ: T-high= 0.0121 Scale= 1.000 R-factor= 0.2082 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 2.208 bscal= 29.29 1.208 29.29 XSCLSQ: set 3 DERI2 kscal= 1.613 bscal= 29.73 0.613 29.73 XSCLSQ: set 4 DERI3 kscal= 1.560 bscal= 0.00 0.560 -6.83 XSCLSQ: set 5 DERI4 kscal= 1.797 bscal= 64.74 0.797 64.74 XSCLSQ: set 6 DERI5 kscal= 0.560 bscal= 0.00 -0.440 0.00 XSCLSQ: ---------------------- Cycle 2 0.0010 ---------------------- XSCLSQ: Target= 0.0004 Scale= 1.000 R-factor= 0.0226 XSCLSQ: T-low = 0.0000 Scale= 1.000 R-factor= 0.0070 XSCLSQ: T-high= 0.0003 Scale= 1.000 R-factor= 0.0346 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 2.300 bscal= 19.38 0.092 -9.91 XSCLSQ: set 3 DERI2 kscal= 1.023 bscal= 14.67 -0.591 -15.06 XSCLSQ: set 4 DERI3 kscal= 1.571 bscal= 0.00 0.011 -0.14 XSCLSQ: set 5 DERI4 kscal= 0.854 bscal= 56.63 -0.942 -8.11 XSCLSQ: set 6 DERI5 kscal= 0.215 bscal= 0.00 -0.345 0.00 XSCLSQ: ---------------------- Cycle 3 0.0001 ---------------------- XSCLSQ: Target= 0.0000 Scale= 1.000 R-factor= 0.0003 XSCLSQ: T-low = 0.0000 Scale= 1.000 R-factor= 0.0001 XSCLSQ: T-high= 0.0000 Scale= 1.000 R-factor= 0.0004 XSCLSQ: set 1 FPART kscal= -1.000 bscal= 0.00 0.000 0.00 XSCLSQ: set 2 DERI1 kscal= 2.309 bscal= 20.81 0.010 1.43 XSCLSQ: set 3 DERI2 kscal= 1.019 bscal= 9.99 -0.004 -4.68 XSCLSQ: set 4 DERI3 kscal= 1.588 bscal= 0.54 0.016 0.54 XSCLSQ: set 5 DERI4 kscal= 0.864 bscal= 51.21 0.010 -5.43 XSCLSQ: set 6 DERI5 kscal= 0.215 bscal= 0.00 0.000 0.00 XSCALE: ---------------------- Final ------------------------------------ XSCALE: Target= 0.0000 Scale= 1.000 R-factor= 0.0003 XSCALE: normal termination - convergence. XSCALE: K has been multiplied by the overall scale ($XSCFFK) 1.000 MULTiscale: SET K B 1 FPART -1.0000 0.0000 2 DERI1 2.3095 20.8116 3 DERI2 1.0191 9.9859 4 DERI3 1.5877 0.5444 5 DERI4 0.8639 51.2074 6 DERI5 0.2152 0.0000 MULTiscale: K, B are stored in symbols $K, $B MULTiscale: the overall scale is stored in symbol $XSCFFK XREFINE> XREFINE> do (deri9=$k2*exp(-$b2*s()*s()/4.0)*deri1 DO> +$k3*exp(-$b3*s()*s()/4.0)*deri2 DO> +$k4*exp(-$b4*s()*s()/4.0)*deri3 DO> +$k5*exp(-$b5*s()*s()/4.0)*deri4 DO> +$k6*deri5) DO> ( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Total of 590 structure factor elements were selected. XREFINE> show max (abs(deri9-fpart)) SHOW> ( 3. <= d <= 7.5 and 40. <= amplitude(fobs) <=2000. ) Maximum of 590 elements = 0.1953 XREFINE> XREFINE> XREFINE>end X-PLOR> X-PLOR> X-PLOR>stop HEAP: maximum use= 2309594 current use= 901007 X-PLOR: total CPU time= 1.0300 s X-PLOR: entry time at 10:28:30 04-Jun-04 X-PLOR: exit time at 10:28:31 04-Jun-04