--SREFLEX LOG --VERSION: ATSAS 2.8.0 (r8972) --DATE and TIME: 2017-02-28 11:17:14 --INPUT SAXS data filename: ZeroC.dat --INPUT PDB filename: 2_rc02/models/rc03.pdb --INPUT PDB contains 6638 ATOM entries, of which 824 are centroids. WARNING - Input structure contains 1 clashes. --CPU cores/threads that will be used: 8 --INIT: Initial Chi2 is low, adapting parameters... --NMA: Running initial normal mode analysis... --DOMDEF: DOMAIN DEFINITION --DOMDEF source: AUTO --DOMDEF: Running automatic structure partition... --DOMDEF: 1:214,215:331,332:546,547:824 --R ++ RESTRAINED STAGE: START --R RESTRAINED STAGE: generating conformers... --R -SCORING: START --R --SCORING: Processing 100 conformers... --R --SCORING JOBS: FINISHED --R --TEMP DIRS: DELETING --R --STRUCTURAL FILTERS PURGING... --R --STRUCTURAL FILTERS INPUT: 100 conformers. --R --STRUCTURAL FILTERS OUTPUT: 100 conformers. --R --STRUCTURAL FILTERS: FINISHED --R --CONFORMERS: SORTING ACCORDING TO Chi2 --R --REDUNDANCY: START --R --REDUNDANCY INPUT: 100 conformers. --R --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --R --REDUNDANCY: FINISHED --R SCORING: FINISHED --R stage status, level: 1 --R current convergence ratio: 8.38084e-05 --R (current/previous Chi2) = 0.838/9999) --R List of conformers in current cycle: --R Chi2 modes --R 0.8 n12s2 --R 0.8 n8s-2 --R 0.8 n16s-1 --R 0.8 n10s-2 --R 0.8 n13s2 --R 0.8 n12s4 --R 0.8 n13s4 --R 0.9 n15s2 --R 0.9 n13s-2 --R 0.9 n8s-4 --R 0.9 n12s-2 --R 0.9 n10s-4 --R 0.9 n11s2 --R 0.9 n13s-4 --R 0.9 n16s1 --R 0.9 n10s2 --R -SCORING: START --R --SCORING: Processing 656 conformers... --R --SCORING JOBS: FINISHED --R --TEMP DIRS: DELETING --R --STRUCTURAL FILTERS PURGING... --R --STRUCTURAL FILTERS INPUT: 656 conformers. --R --STRUCTURAL FILTERS OUTPUT: 656 conformers. --R --STRUCTURAL FILTERS: FINISHED --R --CONFORMERS: SORTING ACCORDING TO Chi2 --R --REDUNDANCY: START --R --REDUNDANCY INPUT: 656 conformers. --R --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --R --REDUNDANCY: FINISHED --R SCORING: FINISHED --R stage status, level: 2 --R current convergence ratio: 0.983294 --R (current/previous Chi2) = 0.824/0.838) --R List of conformers in current cycle: --R Chi2 modes --R 0.8 n10s-4xn14s1 --R 0.8 n10s-4xn15s5 --R 0.8 n8s-2xn12s2 --R 0.8 n10s-4xn16s-2 --R 0.8 n10s-2xn16s-1 --R 0.8 n10s-2xn12s4 --R 0.8 n12s2xn13s1 --R 0.8 n10s-4xn15s3 --R 0.8 n10s-4xn16s-4 --R 0.8 n8s-4xn14s1 --R 0.8 n8s-4xn12s2 --R 0.8 n10s-2xn15s2 --R 0.8 n8s-2xn16s-1 --R 0.8 n12s4xn15s-2 --R 0.8 n8s-4xn16s-2 --R 0.8 n12s2xn13s3 --R convergence reached, stage finalizing... --R -SCORING: START --R --SCORING: Processing 5 conformers... --R --SCORING JOBS: FINISHED --R --TEMP DIRS: DELETING --R --STRUCTURAL FILTERS PURGING... --R --STRUCTURAL FILTERS INPUT: 5 conformers. --R --STRUCTURAL FILTERS OUTPUT: 5 conformers. --R --STRUCTURAL FILTERS: FINISHED --R --CONFORMERS: SORTING ACCORDING TO Chi2 --R --REDUNDANCY: START --R --REDUNDANCY INPUT: 5 conformers. --R --REDUNDANCY OUTPUT (TOP ONLY): 5 conformers. --R --REDUNDANCY: FINISHED --R SCORING: FINISHED --R OUTPUT: fit file written to 3_rc03fromrc02/fits/rc01.fit --R OUTPUT: fit file written to 3_rc03fromrc02/fits/rc02.fit --R OUTPUT: fit file written to 3_rc03fromrc02/fits/rc03.fit --R OUTPUT: fit file written to 3_rc03fromrc02/fits/rc04.fit --R OUTPUT: fit file written to 3_rc03fromrc02/fits/rc05.fit --R OUTPUT: model coordinates written to 3_rc03fromrc02/models/rc01.pdb --R OUTPUT: model coordinates written to 3_rc03fromrc02/models/rc02.pdb --R OUTPUT: model coordinates written to 3_rc03fromrc02/models/rc03.pdb --R OUTPUT: model coordinates written to 3_rc03fromrc02/models/rc04.pdb --R OUTPUT: model coordinates written to 3_rc03fromrc02/models/rc05.pdb --R ++ RESTRAINED STAGE: FINISHED --R TOTAL CONFORMERS AVAILABLE FOR UNRESTRAINED STAGE: 17 --U ++UNRESTRAINED STAGE: START --U -NMA JOBS: START --U --NMA JOBS: FINISHED --U current init conformer index: 0 --U generating conformers... --U UNRESTRAINED STAGE, working on conformer nr. 0 of a total 40 conformers, level: 1UNRESTRAINED STAGE, level: 1, input Idx 0 # conformers: 40 --U level: 1, conformer list expanded to: 40 --U -SCORING: START --U --SCORING: Processing 40 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 40 conformers. --U --STRUCTURAL FILTERS OUTPUT: 40 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 40 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 1 --U current convergence ratio: 9.09091e-05 --U (current/previous Chi2) = 0.808/8888) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n10s-4xn14s1_X_n12s-2 --U 0.8 n10s-4xn14s1_X_n15s2 --U 0.8 n10s-4xn14s1_X_n10s-2 --U 0.8 n10s-4xn14s1_X_n13s-2 --U 0.8 n10s-4xn14s1_X_n13s2 --U 0.8 n10s-4xn14s1_X_n15s1 --U 0.8 n10s-4xn14s1_X_n12s-1 --U 0.8 n10s-4xn14s1_X_n12s2 --U 0.8 n10s-4xn14s1_X_n8s2 --U 0.8 n10s-4xn14s1_X_n8s-2 --U 0.8 n10s-4xn14s1_X_n10s2 --U 0.8 n10s-4xn14s1_X_n9s1 --U 0.8 n10s-4xn14s1_X_n10s-1 --U 0.8 n10s-4xn14s1_X_n10s1 --U 0.8 n10s-4xn14s1_X_n16s-1 --U 0.8 n10s-4xn14s1_X_n13s1 --U UNRESTRAINED STAGE, working on conformer nr. 0 of a total 16 conformers, level: 2UNRESTRAINED STAGE, level: 2, input Idx 0 # conformers: 16 --U level: 2, conformer list expanded to: 296 --U -SCORING: START --U --SCORING: Processing 296 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 296 conformers. --U --STRUCTURAL FILTERS OUTPUT: 296 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 296 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 2 --U current convergence ratio: 0.983911 --U (current/previous Chi2) = 0.795/0.808) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n10s-4xn14s1_X_n10s-2xn13s-2 --U 0.8 n10s-4xn14s1_X_n8s-2xn12s-2 --U 0.8 n10s-4xn14s1_X_n13s-2xn15s2 --U 0.8 n10s-4xn14s1_X_n10s-2xn13s-1 --U 0.8 n10s-4xn14s1_X_n12s2xn13s-2 --U 0.8 n10s-4xn14s1_X_n10s-1xn13s-2 --U 0.8 n10s-4xn14s1_X_n13s-2xn15s1 --U 0.8 n10s-4xn14s1_X_n10s-2xn15s1 --U 0.8 n10s-4xn14s1_X_n8s-2xn10s-2 --U 0.8 n10s-4xn14s1_X_n10s-2xn16s-2 --U 0.8 n10s-4xn14s1_X_n10s-2xn16s-1 --U 0.8 n10s-4xn14s1_X_n8s-2xn15s2 --U 0.8 n10s-4xn14s1_X_n12s-2xn13s-2 --U 0.8 n10s-4xn14s1_X_n8s2xn13s-2 --U 0.8 n10s-4xn14s1_X_n8s-2xn12s-1 --U 0.8 n10s-4xn14s1_X_n12s-2xn13s-1 --U convergence reached, cycle finalizing... --U current init conformer index: 1 --U generating conformers... --U UNRESTRAINED STAGE, working on conformer nr. 1 of a total 40 conformers, level: 1UNRESTRAINED STAGE, level: 1, input Idx 1 # conformers: 40 --U level: 1, conformer list expanded to: 40 --U -SCORING: START --U --SCORING: Processing 40 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 40 conformers. --U --STRUCTURAL FILTERS OUTPUT: 40 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 40 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 1 --U current convergence ratio: 9.13591e-05 --U (current/previous Chi2) = 0.812/8888) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n10s-4xn15s5_X_n12s2 --U 0.8 n10s-4xn15s5_X_n13s2 --U 0.8 n10s-4xn15s5_X_n13s1 --U 0.8 n10s-4xn15s5_X_n14s-1 --U 0.8 n10s-4xn15s5_X_n12s1 --U 0.8 n10s-4xn15s5_X_n10s2 --U 0.8 n10s-4xn15s5_X_n16s1 --U 0.8 n10s-4xn15s5_X_n10s-2 --U 0.8 n10s-4xn15s5_X_n14s-2 --U 0.8 n10s-4xn15s5_X_n8s1 --U 0.8 n10s-4xn15s5_X_n16s2 --U 0.8 n10s-4xn15s5_X_n10s1 --U 0.8 n10s-4xn15s5_X_n10s-1 --U 0.8 n10s-4xn15s5_X_n8s2 --U 0.8 n10s-4xn15s5_X_n9s-1 --U 0.8 n10s-4xn15s5_X_n11s-1 --U UNRESTRAINED STAGE, working on conformer nr. 1 of a total 16 conformers, level: 2UNRESTRAINED STAGE, level: 2, input Idx 1 # conformers: 16 --U level: 2, conformer list expanded to: 296 --U -SCORING: START --U --SCORING: Processing 296 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 296 conformers. --U --STRUCTURAL FILTERS OUTPUT: 296 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 296 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 2 --U current convergence ratio: 0.990148 --U (current/previous Chi2) = 0.804/0.812) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n10s-4xn15s5_X_n13s2xn14s-1 --U 0.8 n10s-4xn15s5_X_n9s-1xn13s2 --U 0.8 n10s-4xn15s5_X_n12s2xn13s1 --U 0.8 n10s-4xn15s5_X_n12s2xn13s2 --U 0.8 n10s-4xn15s5_X_n13s1xn14s-1 --U 0.8 n10s-4xn15s5_X_n12s1xn13s1 --U 0.8 n10s-4xn15s5_X_n12s1xn13s2 --U 0.8 n10s-4xn15s5_X_n10s2xn14s-1 --U 0.8 n10s-4xn15s5_X_n10s-2xn12s2 --U 0.8 n10s-4xn15s5_X_n10s-1xn12s2 --U 0.8 n10s-4xn15s5_X_n12s2xn16s1 --U 0.8 n10s-4xn15s5_X_n10s-1xn13s2 --U 0.8 n10s-4xn15s5_X_n9s-1xn12s2 --U 0.8 n10s-4xn15s5_X_n11s-1xn13s2 --U 0.8 n10s-4xn15s5_X_n10s1xn13s2 --U 0.8 n10s-4xn15s5_X_n10s1xn13s1 --U convergence reached, cycle finalizing... --U current init conformer index: 2 --U generating conformers... --U UNRESTRAINED STAGE, working on conformer nr. 2 of a total 40 conformers, level: 1UNRESTRAINED STAGE, level: 1, input Idx 2 # conformers: 40 --U level: 1, conformer list expanded to: 40 --U -SCORING: START --U --SCORING: Processing 40 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 40 conformers. --U --STRUCTURAL FILTERS OUTPUT: 40 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 40 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 1 --U current convergence ratio: 9.27093e-05 --U (current/previous Chi2) = 0.824/8888) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n8s-2xn12s2_X_n8s-2 --U 0.8 n8s-2xn12s2_X_n8s-1 --U 0.8 n8s-2xn12s2_X_n10s2 --U 0.8 n8s-2xn12s2_X_n12s1 --U 0.8 n8s-2xn12s2_X_n13s-2 --U 0.8 n8s-2xn12s2_X_n10s-1 --U 0.8 n8s-2xn12s2_X_n10s1 --U 0.8 n8s-2xn12s2_X_n9s-1 --U 0.8 n8s-2xn12s2_X_n12s2 --U 0.8 n8s-2xn12s2_X_n13s-1 --U 0.8 n8s-2xn12s2_X_n10s-2 --U 0.8 n8s-2xn12s2_X_n14s-1 --U 0.8 n8s-2xn12s2_X_n13s2 --U 0.8 n8s-2xn12s2_X_n13s1 --U 0.8 n8s-2xn12s2_X_n11s1 --U 0.8 n8s-2xn12s2_X_n16s-1 --U UNRESTRAINED STAGE, working on conformer nr. 2 of a total 16 conformers, level: 2UNRESTRAINED STAGE, level: 2, input Idx 2 # conformers: 16 --U level: 2, conformer list expanded to: 312 --U -SCORING: START --U --SCORING: Processing 312 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 312 conformers. --U --STRUCTURAL FILTERS OUTPUT: 312 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 312 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 2 --U current convergence ratio: 0.98665 --U (current/previous Chi2) = 0.813/0.824) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n8s-2xn12s2_X_n8s-2xn13s2 --U 0.8 n8s-2xn12s2_X_n9s-1xn13s-2 --U 0.8 n8s-2xn12s2_X_n8s-2xn12s-1 --U 0.8 n8s-2xn12s2_X_n8s-2xn10s2 --U 0.8 n8s-2xn12s2_X_n8s-2xn14s1 --U 0.8 n8s-2xn12s2_X_n9s-1xn10s-2 --U 0.8 n8s-2xn12s2_X_n8s-1xn13s-2 --U 0.8 n8s-2xn12s2_X_n9s-1xn10s2 --U 0.8 n8s-2xn12s2_X_n10s2xn12s1 --U 0.8 n8s-2xn12s2_X_n8s-2xn13s1 --U 0.8 n8s-2xn12s2_X_n8s-1xn10s2 --U 0.8 n8s-2xn12s2_X_n8s-2xn15s1 --U 0.8 n8s-2xn12s2_X_n8s-1xn13s2 --U 0.8 n8s-2xn12s2_X_n8s-2xn10s-2 --U 0.8 n8s-2xn12s2_X_n13s-2xn15s-1 --U 0.8 n8s-2xn12s2_X_n9s-1xn13s2 --U convergence reached, cycle finalizing... --U current init conformer index: 3 --U generating conformers... --U UNRESTRAINED STAGE, working on conformer nr. 3 of a total 40 conformers, level: 1UNRESTRAINED STAGE, level: 1, input Idx 3 # conformers: 40 --U level: 1, conformer list expanded to: 40 --U -SCORING: START --U --SCORING: Processing 40 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 40 conformers. --U --STRUCTURAL FILTERS OUTPUT: 40 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 40 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 1 --U current convergence ratio: 9.10216e-05 --U (current/previous Chi2) = 0.809/8888) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n10s-4xn16s-2_X_n8s2 --U 0.8 n10s-4xn16s-2_X_n13s-2 --U 0.8 n10s-4xn16s-2_X_n12s-2 --U 0.8 n10s-4xn16s-2_X_n14s-2 --U 0.8 n10s-4xn16s-2_X_n9s-1 --U 0.8 n10s-4xn16s-2_X_n14s-1 --U 0.8 n10s-4xn16s-2_X_n13s2 --U 0.8 n10s-4xn16s-2_X_n8s1 --U 0.8 n10s-4xn16s-2_X_n11s-1 --U 0.8 n10s-4xn16s-2_X_n10s-1 --U 0.8 n10s-4xn16s-2_X_n12s2 --U 0.8 n10s-4xn16s-2_X_n16s-1 --U 0.8 n10s-4xn16s-2_X_n13s-1 --U 0.8 n10s-4xn16s-2_X_n9s-2 --U 0.8 n10s-4xn16s-2_X_n12s-1 --U 0.8 n10s-4xn16s-2_X_n13s1 --U UNRESTRAINED STAGE, working on conformer nr. 3 of a total 16 conformers, level: 2UNRESTRAINED STAGE, level: 2, input Idx 3 # conformers: 16 --U level: 2, conformer list expanded to: 292 --U -SCORING: START --U --SCORING: Processing 292 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 292 conformers. --U --STRUCTURAL FILTERS OUTPUT: 292 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 292 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 2 --U current convergence ratio: 0.980222 --U (current/previous Chi2) = 0.793/0.809) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n10s-4xn16s-2_X_n14s-2xn16s-2 --U 0.8 n10s-4xn16s-2_X_n8s2xn13s-2 --U 0.8 n10s-4xn16s-2_X_n8s2xn12s2 --U 0.8 n10s-4xn16s-2_X_n14s-2xn16s-1 --U 0.8 n10s-4xn16s-2_X_n8s1xn13s-2 --U 0.8 n10s-4xn16s-2_X_n8s2xn9s-1 --U 0.8 n10s-4xn16s-2_X_n8s2xn13s-1 --U 0.8 n10s-4xn16s-2_X_n13s-2xn16s-1 --U 0.8 n10s-4xn16s-2_X_n10s-1xn16s-2 --U 0.8 n10s-4xn16s-2_X_n9s-1xn16s-2 --U 0.8 n10s-4xn16s-2_X_n13s-2xn14s-1 --U 0.8 n10s-4xn16s-2_X_n11s-1xn12s2 --U 0.8 n10s-4xn16s-2_X_n8s2xn10s-1 --U 0.8 n10s-4xn16s-2_X_n13s-1xn14s-2 --U 0.8 n10s-4xn16s-2_X_n8s2xn12s1 --U 0.8 n10s-4xn16s-2_X_n10s-1xn16s-1 --U convergence reached, cycle finalizing... --U current init conformer index: 4 --U generating conformers... --U UNRESTRAINED STAGE, working on conformer nr. 4 of a total 40 conformers, level: 1UNRESTRAINED STAGE, level: 1, input Idx 4 # conformers: 40 --U level: 1, conformer list expanded to: 40 --U -SCORING: START --U --SCORING: Processing 40 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 40 conformers. --U --STRUCTURAL FILTERS OUTPUT: 40 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 40 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 1 --U current convergence ratio: 9.14716e-05 --U (current/previous Chi2) = 0.813/8888) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n10s-2xn16s-1_X_n12s-2 --U 0.8 n10s-2xn16s-1_X_n12s2 --U 0.8 n10s-2xn16s-1_X_n13s2 --U 0.8 n10s-2xn16s-1_X_n13s-2 --U 0.8 n10s-2xn16s-1_X_n8s-2 --U 0.8 n10s-2xn16s-1_X_n13s-1 --U 0.8 n10s-2xn16s-1_X_n8s-1 --U 0.8 n10s-2xn16s-1_X_n12s1 --U 0.8 n10s-2xn16s-1_X_n12s-1 --U 0.8 n10s-2xn16s-1_X_n11s-1 --U 0.8 n10s-2xn16s-1_X_n16s-1 --U 0.8 n10s-2xn16s-1_X_n15s-1 --U 0.8 n10s-2xn16s-1_X_n13s1 --U 0.8 n10s-2xn16s-1_X_n11s-2 --U 0.8 n10s-2xn16s-1_X_n16s1 --U 0.8 n10s-2xn16s-1_X_n10s-1 --U UNRESTRAINED STAGE, working on conformer nr. 4 of a total 16 conformers, level: 2UNRESTRAINED STAGE, level: 2, input Idx 4 # conformers: 16 --U level: 2, conformer list expanded to: 260 --U -SCORING: START --U --SCORING: Processing 260 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 260 conformers. --U --STRUCTURAL FILTERS OUTPUT: 260 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 260 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 2 --U current convergence ratio: 0.99262 --U (current/previous Chi2) = 0.807/0.813) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n10s-2xn16s-1_X_n8s-2xn12s-2 --U 0.8 n10s-2xn16s-1_X_n8s-2xn13s2 --U 0.8 n10s-2xn16s-1_X_n11s-1xn12s-2 --U 0.8 n10s-2xn16s-1_X_n8s-1xn12s-2 --U 0.8 n10s-2xn16s-1_X_n8s-2xn9s1 --U 0.8 n10s-2xn16s-1_X_n12s-2 --U 0.8 n10s-2xn16s-1_X_n12s-2xn13s1 --U 0.8 n10s-2xn16s-1_X_n8s-2xn10s-2 --U 0.8 n10s-2xn16s-1_X_n8s-1xn13s2 --U 0.8 n10s-2xn16s-1_X_n8s-2xn15s-1 --U 0.8 n10s-2xn16s-1_X_n12s-2xn16s-1 --U 0.8 n10s-2xn16s-1_X_n8s-2xn10s-1 --U 0.8 n10s-2xn16s-1_X_n15s-1xn16s-1 --U 0.8 n10s-2xn16s-1_X_n15s-1xn16s-2 --U 0.8 n10s-2xn16s-1_X_n11s-2xn12s-2 --U 0.8 n10s-2xn16s-1_X_n8s-1xn12s2 --U convergence reached, cycle finalizing... --U current init conformer index: 5 --U generating conformers... --U UNRESTRAINED STAGE, working on conformer nr. 5 of a total 40 conformers, level: 1UNRESTRAINED STAGE, level: 1, input Idx 5 # conformers: 40 --U level: 1, conformer list expanded to: 40 --U -SCORING: START --U --SCORING: Processing 40 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 40 conformers. --U --STRUCTURAL FILTERS OUTPUT: 40 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 40 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 1 --U current convergence ratio: 9.15842e-05 --U (current/previous Chi2) = 0.814/8888) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n10s-2xn12s4_X_n13s2 --U 0.8 n10s-2xn12s4_X_n14s-2 --U 0.8 n10s-2xn12s4_X_n16s2 --U 0.8 n10s-2xn12s4_X_n12s2 --U 0.8 n10s-2xn12s4_X_n16s1 --U 0.8 n10s-2xn12s4_X_n14s-1 --U 0.8 n10s-2xn12s4_X_n10s-1 --U 0.8 n10s-2xn12s4_X_n13s1 --U 0.8 n10s-2xn12s4_X_n10s-2 --U 0.8 n10s-2xn12s4_X_n12s1 --U 0.8 n10s-2xn12s4_X_n12s-2 --U 0.8 n10s-2xn12s4_X_n12s-1 --U 0.8 n10s-2xn12s4_X_n9s-2 --U 0.8 n10s-2xn12s4_X_n8s1 --U 0.8 n10s-2xn12s4_X_n9s-1 --U 0.8 n10s-2xn12s4_X_n9s1 --U UNRESTRAINED STAGE, working on conformer nr. 5 of a total 16 conformers, level: 2UNRESTRAINED STAGE, level: 2, input Idx 5 # conformers: 16 --U level: 2, conformer list expanded to: 284 --U -SCORING: START --U --SCORING: Processing 284 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 284 conformers. --U --STRUCTURAL FILTERS OUTPUT: 284 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 284 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 2 --U current convergence ratio: 0.985258 --U (current/previous Chi2) = 0.802/0.814) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n10s-2xn12s4_X_n9s-2xn10s-2 --U 0.8 n10s-2xn12s4_X_n9s-2xn16s2 --U 0.8 n10s-2xn12s4_X_n9s-1xn10s-2 --U 0.8 n10s-2xn12s4_X_n9s-1xn13s2 --U 0.8 n10s-2xn12s4_X_n9s-2xn12s2 --U 0.8 n10s-2xn12s4_X_n13s1xn14s-2 --U 0.8 n10s-2xn12s4_X_n13s2xn16s1 --U 0.8 n10s-2xn12s4_X_n8s1xn9s-2 --U 0.8 n10s-2xn12s4_X_n13s2xn14s1 --U 0.8 n10s-2xn12s4_X_n9s-2xn14s-2 --U 0.8 n10s-2xn12s4_X_n12s-1xn13s2 --U 0.8 n10s-2xn12s4_X_n13s2 --U 0.8 n10s-2xn12s4_X_n13s1xn16s1 --U 0.8 n10s-2xn12s4_X_n13s2xn14s-1 --U 0.8 n10s-2xn12s4_X_n9s-1xn16s2 --U 0.8 n10s-2xn12s4_X_n9s-2xn13s2 --U convergence reached, cycle finalizing... --U current init conformer index: 6 --U generating conformers... --U UNRESTRAINED STAGE, working on conformer nr. 6 of a total 40 conformers, level: 1UNRESTRAINED STAGE, level: 1, input Idx 6 # conformers: 40 --U level: 1, conformer list expanded to: 40 --U -SCORING: START --U --SCORING: Processing 40 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 40 conformers. --U --STRUCTURAL FILTERS OUTPUT: 40 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 40 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 1 --U current convergence ratio: 9.25968e-05 --U (current/previous Chi2) = 0.823/8888) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n12s2xn13s1_X_n10s-2 --U 0.8 n12s2xn13s1_X_n9s1 --U 0.8 n12s2xn13s1_X_n8s-2 --U 0.8 n12s2xn13s1_X_n10s-1 --U 0.8 n12s2xn13s1_X_n8s2 --U 0.8 n12s2xn13s1_X_n16s1 --U 0.8 n12s2xn13s1_X_n8s-1 --U 0.8 n12s2xn13s1_X_n8s1 --U 0.8 n12s2xn13s1_X_n13s-1 --U 0.8 n12s2xn13s1_X_n13s-2 --U 0.8 n12s2xn13s1_X_n13s1 --U 0.8 n12s2xn13s1_X_n12s-1 --U 0.8 n12s2xn13s1_X_n12s1 --U 0.8 n12s2xn13s1_X_n11s-1 --U 0.8 n12s2xn13s1_X_n14s1 --U 0.8 n12s2xn13s1_X_n12s-2 --U UNRESTRAINED STAGE, working on conformer nr. 6 of a total 16 conformers, level: 2UNRESTRAINED STAGE, level: 2, input Idx 6 # conformers: 16 --U level: 2, conformer list expanded to: 332 --U -SCORING: START --U --SCORING: Processing 332 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 332 conformers. --U --STRUCTURAL FILTERS OUTPUT: 332 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 332 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 2 --U current convergence ratio: 0.985419 --U (current/previous Chi2) = 0.811/0.823) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n12s2xn13s1_X_n9s1xn16s2 --U 0.8 n12s2xn13s1_X_n10s-2xn12s2 --U 0.8 n12s2xn13s1_X_n8s-2xn9s1 --U 0.8 n12s2xn13s1_X_n9s1xn13s2 --U 0.8 n12s2xn13s1_X_n8s-2xn10s-2 --U 0.8 n12s2xn13s1_X_n10s-2xn16s2 --U 0.8 n12s2xn13s1_X_n8s-1xn10s-2 --U 0.8 n12s2xn13s1_X_n9s1xn13s-2 --U 0.8 n12s2xn13s1_X_n10s-2xn16s1 --U 0.8 n12s2xn13s1_X_n10s-2xn14s-1 --U 0.8 n12s2xn13s1_X_n10s-2xn12s1 --U 0.8 n12s2xn13s1_X_n8s-1xn9s1 --U 0.8 n12s2xn13s1_X_n9s1xn10s1 --U 0.8 n12s2xn13s1_X_n9s1xn16s1 --U 0.8 n12s2xn13s1_X_n8s-2xn10s-1 --U 0.8 n12s2xn13s1_X_n10s-2xn13s-1 --U convergence reached, cycle finalizing... --U current init conformer index: 7 --U generating conformers... --U UNRESTRAINED STAGE, working on conformer nr. 7 of a total 40 conformers, level: 1UNRESTRAINED STAGE, level: 1, input Idx 7 # conformers: 40 --U level: 1, conformer list expanded to: 40 --U -SCORING: START --U --SCORING: Processing 40 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 40 conformers. --U --STRUCTURAL FILTERS OUTPUT: 40 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 40 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 1 --U current convergence ratio: 9.07966e-05 --U (current/previous Chi2) = 0.807/8888) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n10s-4xn15s3_X_n13s-2 --U 0.8 n10s-4xn15s3_X_n12s2 --U 0.8 n10s-4xn15s3_X_n10s2 --U 0.8 n10s-4xn15s3_X_n10s-2 --U 0.8 n10s-4xn15s3_X_n13s-1 --U 0.8 n10s-4xn15s3_X_n12s1 --U 0.8 n10s-4xn15s3_X_n16s-1 --U 0.8 n10s-4xn15s3_X_n12s-2 --U 0.8 n10s-4xn15s3_X_n10s-1 --U 0.8 n10s-4xn15s3_X_n10s1 --U 0.8 n10s-4xn15s3_X_n15s1 --U 0.8 n10s-4xn15s3_X_n11s-1 --U 0.8 n10s-4xn15s3_X_n8s-1 --U 0.8 n10s-4xn15s3_X_n16s-2 --U 0.8 n10s-4xn15s3_X_n12s-1 --U 0.8 n10s-4xn15s3_X_n8s1 --U UNRESTRAINED STAGE, working on conformer nr. 7 of a total 16 conformers, level: 2UNRESTRAINED STAGE, level: 2, input Idx 7 # conformers: 16 --U level: 2, conformer list expanded to: 288 --U -SCORING: START --U --SCORING: Processing 288 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 288 conformers. --U --STRUCTURAL FILTERS OUTPUT: 288 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 288 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 2 --U current convergence ratio: 0.986369 --U (current/previous Chi2) = 0.796/0.807) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n10s-4xn15s3_X_n10s2xn13s-2 --U 0.8 n10s-4xn15s3_X_n13s-2xn15s1 --U 0.8 n10s-4xn15s3_X_n12s2xn13s-2 --U 0.8 n10s-4xn15s3_X_n10s1xn13s-2 --U 0.8 n10s-4xn15s3_X_n10s2xn13s-1 --U 0.8 n10s-4xn15s3_X_n12s1xn13s-2 --U 0.8 n10s-4xn15s3_X_n12s-2xn13s-2 --U 0.8 n10s-4xn15s3_X_n13s-2 --U 0.8 n10s-4xn15s3_X_n12s-1xn13s-2 --U 0.8 n10s-4xn15s3_X_n8s-1xn13s-2 --U 0.8 n10s-4xn15s3_X_n13s-2xn16s1 --U 0.8 n10s-4xn15s3_X_n12s2xn13s-1 --U 0.8 n10s-4xn15s3_X_n11s-1xn12s2 --U 0.8 n10s-4xn15s3_X_n10s2xn12s2 --U 0.8 n10s-4xn15s3_X_n13s-2xn16s-1 --U 0.8 n10s-4xn15s3_X_n12s-2xn13s-1 --U convergence reached, cycle finalizing... --U current init conformer index: 8 --U generating conformers... --U UNRESTRAINED STAGE, working on conformer nr. 8 of a total 40 conformers, level: 1UNRESTRAINED STAGE, level: 1, input Idx 8 # conformers: 40 --U level: 1, conformer list expanded to: 40 --U -SCORING: START --U --SCORING: Processing 40 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 40 conformers. --U --STRUCTURAL FILTERS OUTPUT: 40 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 40 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 1 --U current convergence ratio: 9.16967e-05 --U (current/previous Chi2) = 0.815/8888) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n10s-4xn16s-4_X_n16s-2 --U 0.8 n10s-4xn16s-4_X_n16s-1 --U 0.8 n10s-4xn16s-4_X_n8s2 --U 0.8 n10s-4xn16s-4_X_n14s-2 --U 0.8 n10s-4xn16s-4_X_n14s2 --U 0.8 n10s-4xn16s-4_X_n8s-2 --U 0.8 n10s-4xn16s-4_X_n15s1 --U 0.8 n10s-4xn16s-4_X_n8s1 --U 0.8 n10s-4xn16s-4_X_n14s-1 --U 0.8 n10s-4xn16s-4_X_n15s2 --U 0.8 n10s-4xn16s-4_X_n13s1 --U 0.8 n10s-4xn16s-4_X_n12s-1 --U 0.8 n10s-4xn16s-4_X_n8s-1 --U 0.8 n10s-4xn16s-4_X_n14s1 --U 0.8 n10s-4xn16s-4_X_n10s1 --U 0.8 n10s-4xn16s-4_X_n13s-1 --U UNRESTRAINED STAGE, working on conformer nr. 8 of a total 16 conformers, level: 2UNRESTRAINED STAGE, level: 2, input Idx 8 # conformers: 16 --U level: 2, conformer list expanded to: 248 --U -SCORING: START --U --SCORING: Processing 248 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 248 conformers. --U --STRUCTURAL FILTERS OUTPUT: 248 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 248 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 2 --U current convergence ratio: 0.974233 --U (current/previous Chi2) = 0.794/0.815) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n10s-4xn16s-4_X_n8s2xn16s-2 --U 0.8 n10s-4xn16s-4_X_n10s1xn16s-2 --U 0.8 n10s-4xn16s-4_X_n8s2xn16s-1 --U 0.8 n10s-4xn16s-4_X_n14s-2xn16s-1 --U 0.8 n10s-4xn16s-4_X_n14s-2xn16s-2 --U 0.8 n10s-4xn16s-4_X_n10s1xn16s-1 --U 0.8 n10s-4xn16s-4_X_n8s1xn16s-2 --U 0.8 n10s-4xn16s-4_X_n8s1xn16s-1 --U 0.8 n10s-4xn16s-4_X_n14s-1xn16s-2 --U 0.8 n10s-4xn16s-4_X_n14s-1xn16s-1 --U 0.8 n10s-4xn16s-4_X_n8s-2xn14s-2 --U 0.8 n10s-4xn16s-4_X_n8s2xn14s2 --U 0.8 n10s-4xn16s-4_X_n14s2xn16s-1 --U 0.8 n10s-4xn16s-4_X_n16s-2 --U 0.8 n10s-4xn16s-4_X_n14s2xn16s-2 --U 0.8 n10s-4xn16s-4_X_n8s2xn14s1 --U convergence reached, cycle finalizing... --U current init conformer index: 9 --U generating conformers... --U UNRESTRAINED STAGE, working on conformer nr. 9 of a total 40 conformers, level: 1UNRESTRAINED STAGE, level: 1, input Idx 9 # conformers: 40 --U level: 1, conformer list expanded to: 40 --U -SCORING: START --U --SCORING: Processing 40 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 40 conformers. --U --STRUCTURAL FILTERS OUTPUT: 40 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 40 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 1 --U current convergence ratio: 9.27093e-05 --U (current/previous Chi2) = 0.824/8888) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n8s-4xn14s1_X_n10s-2 --U 0.8 n8s-4xn14s1_X_n16s1 --U 0.8 n8s-4xn14s1_X_n16s2 --U 0.8 n8s-4xn14s1_X_n10s-1 --U 0.8 n8s-4xn14s1_X_n11s1 --U 0.8 n8s-4xn14s1_X_n15s-1 --U 0.8 n8s-4xn14s1_X_n11s2 --U 0.8 n8s-4xn14s1_X_n9s-1 --U 0.8 n8s-4xn14s1_X_n12s-1 --U 0.8 n8s-4xn14s1_X_n13s1 --U 0.8 n8s-4xn14s1_X_n11s-1 --U 0.8 n8s-4xn14s1_X_n12s1 --U 0.8 n8s-4xn14s1_X_n10s1 --U 0.8 n8s-4xn14s1_X_n9s-2 --U 0.8 n8s-4xn14s1_X_n15s1 --U 0.8 n8s-4xn14s1_X_n12s2 --U UNRESTRAINED STAGE, working on conformer nr. 9 of a total 16 conformers, level: 2UNRESTRAINED STAGE, level: 2, input Idx 9 # conformers: 16 --U level: 2, conformer list expanded to: 272 --U -SCORING: START --U --SCORING: Processing 272 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 272 conformers. --U --STRUCTURAL FILTERS OUTPUT: 272 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 272 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 2 --U current convergence ratio: 0.98665 --U (current/previous Chi2) = 0.813/0.824) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n8s-4xn14s1_X_n9s-2xn16s2 --U 0.8 n8s-4xn14s1_X_n9s-1xn16s2 --U 0.8 n8s-4xn14s1_X_n9s-2xn12s-2 --U 0.8 n8s-4xn14s1_X_n9s-2xn10s2 --U 0.8 n8s-4xn14s1_X_n9s-1xn16s1 --U 0.8 n8s-4xn14s1_X_n12s2xn15s-1 --U 0.8 n8s-4xn14s1_X_n12s-1xn15s2 --U 0.8 n8s-4xn14s1_X_n10s-2xn13s1 --U 0.8 n8s-4xn14s1_X_n9s-1xn12s-2 --U 0.8 n8s-4xn14s1_X_n10s-2xn16s1 --U 0.8 n8s-4xn14s1_X_n10s-2xn12s-1 --U 0.8 n8s-4xn14s1_X_n10s-1xn16s1 --U 0.8 n8s-4xn14s1_X_n9s-2xn15s-2 --U 0.8 n8s-4xn14s1_X_n12s-1xn13s2 --U 0.8 n8s-4xn14s1_X_n10s-2xn15s-1 --U 0.8 n8s-4xn14s1_X_n12s-1xn13s1 --U convergence reached, cycle finalizing... --U current init conformer index: 10 --U generating conformers... --U UNRESTRAINED STAGE, working on conformer nr. 10 of a total 40 conformers, level: 1UNRESTRAINED STAGE, level: 1, input Idx 10 # conformers: 40 --U level: 1, conformer list expanded to: 40 --U -SCORING: START --U --SCORING: Processing 40 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 40 conformers. --U --STRUCTURAL FILTERS OUTPUT: 40 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 40 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 1 --U current convergence ratio: 9.30468e-05 --U (current/previous Chi2) = 0.827/8888) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n8s-4xn12s2_X_n10s2 --U 0.8 n8s-4xn12s2_X_n9s-1 --U 0.8 n8s-4xn12s2_X_n11s1 --U 0.8 n8s-4xn12s2_X_n9s-2 --U 0.8 n8s-4xn12s2_X_n13s-2 --U 0.8 n8s-4xn12s2_X_n13s2 --U 0.8 n8s-4xn12s2_X_n13s-1 --U 0.8 n8s-4xn12s2_X_n10s1 --U 0.8 n8s-4xn12s2_X_n16s-2 --U 0.8 n8s-4xn12s2_X_n14s-1 --U 0.8 n8s-4xn12s2_X_n10s-1 --U 0.8 n8s-4xn12s2_X_n12s1 --U 0.8 n8s-4xn12s2_X_n10s-2 --U 0.8 n8s-4xn12s2_X_n16s-1 --U 0.8 n8s-4xn12s2_X_n8s-1 --U 0.8 n8s-4xn12s2_X_n11s2 --U UNRESTRAINED STAGE, working on conformer nr. 10 of a total 16 conformers, level: 2UNRESTRAINED STAGE, level: 2, input Idx 10 # conformers: 16 --U level: 2, conformer list expanded to: 300 --U -SCORING: START --U --SCORING: Processing 300 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 300 conformers. --U --STRUCTURAL FILTERS OUTPUT: 300 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 300 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 2 --U current convergence ratio: 0.977025 --U (current/previous Chi2) = 0.808/0.827) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n8s-4xn12s2_X_n9s-2xn13s-2 --U 0.8 n8s-4xn12s2_X_n9s-2xn10s-2 --U 0.8 n8s-4xn12s2_X_n8s-1xn9s-2 --U 0.8 n8s-4xn12s2_X_n9s-1xn13s-2 --U 0.8 n8s-4xn12s2_X_n9s-1xn10s-2 --U 0.8 n8s-4xn12s2_X_n9s-2xn13s-1 --U 0.8 n8s-4xn12s2_X_n10s2xn13s-2 --U 0.8 n8s-4xn12s2_X_n13s2xn14s-2 --U 0.8 n8s-4xn12s2_X_n13s2xn14s-1 --U 0.8 n8s-4xn12s2_X_n8s-1xn9s-1 --U 0.8 n8s-4xn12s2_X_n10s2xn13s-1 --U 0.8 n8s-4xn12s2_X_n9s-2xn10s-1 --U 0.8 n8s-4xn12s2_X_n9s-2xn12s2 --U 0.8 n8s-4xn12s2_X_n10s1xn13s-2 --U 0.8 n8s-4xn12s2_X_n13s2xn15s1 --U 0.8 n8s-4xn12s2_X_n10s2xn11s1 --U convergence reached, cycle finalizing... --U current init conformer index: 11 --U generating conformers... --U UNRESTRAINED STAGE, working on conformer nr. 11 of a total 40 conformers, level: 1UNRESTRAINED STAGE, level: 1, input Idx 11 # conformers: 40 --U level: 1, conformer list expanded to: 40 --U -SCORING: START --U --SCORING: Processing 40 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 40 conformers. --U --STRUCTURAL FILTERS OUTPUT: 40 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 40 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 1 --U current convergence ratio: 9.22592e-05 --U (current/previous Chi2) = 0.82/8888) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n10s-2xn15s2_X_n10s-2 --U 0.8 n10s-2xn15s2_X_n13s2 --U 0.8 n10s-2xn15s2_X_n15s-2 --U 0.8 n10s-2xn15s2_X_n12s-2 --U 0.8 n10s-2xn15s2_X_n12s2 --U 0.8 n10s-2xn15s2_X_n15s-1 --U 0.8 n10s-2xn15s2_X_n13s1 --U 0.8 n10s-2xn15s2_X_n12s-1 --U 0.8 n10s-2xn15s2_X_n10s-1 --U 0.8 n10s-2xn15s2_X_n8s2 --U 0.8 n10s-2xn15s2_X_n8s1 --U 0.8 n10s-2xn15s2_X_n13s-2 --U 0.8 n10s-2xn15s2_X_n13s-1 --U 0.8 n10s-2xn15s2_X_n8s-1 --U 0.8 n10s-2xn15s2_X_n12s1 --U 0.8 n10s-2xn15s2_X_n9s-1 --U UNRESTRAINED STAGE, working on conformer nr. 11 of a total 16 conformers, level: 2UNRESTRAINED STAGE, level: 2, input Idx 11 # conformers: 16 --U level: 2, conformer list expanded to: 308 --U -SCORING: START --U --SCORING: Processing 308 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 308 conformers. --U --STRUCTURAL FILTERS OUTPUT: 308 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 308 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 2 --U current convergence ratio: 0.987805 --U (current/previous Chi2) = 0.81/0.82) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n10s-2xn15s2_X_n8s2xn15s-2 --U 0.8 n10s-2xn15s2_X_n10s-2xn15s-2 --U 0.8 n10s-2xn15s2_X_n10s-2xn13s2 --U 0.8 n10s-2xn15s2_X_n8s1xn15s-2 --U 0.8 n10s-2xn15s2_X_n10s-2xn15s-1 --U 0.8 n10s-2xn15s2_X_n10s-2xn12s-2 --U 0.8 n10s-2xn15s2_X_n10s-2xn12s-1 --U 0.8 n10s-2xn15s2_X_n10s-2xn13s1 --U 0.8 n10s-2xn15s2_X_n9s-1xn13s2 --U 0.8 n10s-2xn15s2_X_n8s-1xn10s-2 --U 0.8 n10s-2xn15s2_X_n10s-1xn15s-2 --U 0.8 n10s-2xn15s2_X_n10s-2xn13s-1 --U 0.8 n10s-2xn15s2_X_n10s-2 --U 0.8 n10s-2xn15s2_X_n10s-2xn13s-2 --U 0.8 n10s-2xn15s2_X_n13s1xn15s-2 --U 0.8 n10s-2xn15s2_X_n13s2xn15s-1 --U convergence reached, cycle finalizing... --U current init conformer index: 12 --U generating conformers... --U UNRESTRAINED STAGE, working on conformer nr. 12 of a total 40 conformers, level: 1UNRESTRAINED STAGE, level: 1, input Idx 12 # conformers: 40 --U level: 1, conformer list expanded to: 40 --U -SCORING: START --U --SCORING: Processing 40 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 40 conformers. --U --STRUCTURAL FILTERS OUTPUT: 40 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 40 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 1 --U current convergence ratio: 9.24842e-05 --U (current/previous Chi2) = 0.822/8888) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n8s-2xn16s-1_X_n9s-2 --U 0.8 n8s-2xn16s-1_X_n8s-2 --U 0.8 n8s-2xn16s-1_X_n10s1 --U 0.8 n8s-2xn16s-1_X_n8s-1 --U 0.8 n8s-2xn16s-1_X_n9s-1 --U 0.8 n8s-2xn16s-1_X_n16s1 --U 0.8 n8s-2xn16s-1_X_n10s2 --U 0.8 n8s-2xn16s-1_X_n13s1 --U 0.8 n8s-2xn16s-1_X_n13s2 --U 0.8 n8s-2xn16s-1_X_n12s1 --U 0.8 n8s-2xn16s-1_X_n15s1 --U 0.8 n8s-2xn16s-1_X_n12s2 --U 0.8 n8s-2xn16s-1_X_n7s1 --U 0.8 n8s-2xn16s-1_X_n12s-1 --U 0.8 n8s-2xn16s-1_X_n11s1 --U 0.8 n8s-2xn16s-1_X_n16s2 --U UNRESTRAINED STAGE, working on conformer nr. 12 of a total 16 conformers, level: 2UNRESTRAINED STAGE, level: 2, input Idx 12 # conformers: 16 --U level: 2, conformer list expanded to: 316 --U -SCORING: START --U --SCORING: Processing 316 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 316 conformers. --U --STRUCTURAL FILTERS OUTPUT: 316 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 316 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 2 --U current convergence ratio: 0.979319 --U (current/previous Chi2) = 0.805/0.822) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n8s-2xn16s-1_X_n9s-2xn12s-2 --U 0.8 n8s-2xn16s-1_X_n8s-2xn12s-1 --U 0.8 n8s-2xn16s-1_X_n9s-2xn12s-1 --U 0.8 n8s-2xn16s-1_X_n10s2xn13s-2 --U 0.8 n8s-2xn16s-1_X_n9s-2xn11s1 --U 0.8 n8s-2xn16s-1_X_n9s-2xn13s-1 --U 0.8 n8s-2xn16s-1_X_n8s-2xn15s-1 --U 0.8 n8s-2xn16s-1_X_n8s-2xn16s-1 --U 0.8 n8s-2xn16s-1_X_n9s-2xn12s2 --U 0.8 n8s-2xn16s-1_X_n8s-2xn12s-2 --U 0.8 n8s-2xn16s-1_X_n9s-2xn13s-2 --U 0.8 n8s-2xn16s-1_X_n9s-2xn15s-1 --U 0.8 n8s-2xn16s-1_X_n10s2xn12s-1 --U 0.8 n8s-2xn16s-1_X_n10s2xn12s-2 --U 0.8 n8s-2xn16s-1_X_n9s-2xn10s-1 --U 0.8 n8s-2xn16s-1_X_n9s-2xn11s2 --U convergence reached, cycle finalizing... --U current init conformer index: 13 --U generating conformers... --U UNRESTRAINED STAGE, working on conformer nr. 13 of a total 40 conformers, level: 1UNRESTRAINED STAGE, level: 1, input Idx 13 # conformers: 40 --U level: 1, conformer list expanded to: 40 --U -SCORING: START --U --SCORING: Processing 40 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 40 conformers. --U --STRUCTURAL FILTERS OUTPUT: 40 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 40 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 1 --U current convergence ratio: 9.23717e-05 --U (current/previous Chi2) = 0.821/8888) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n12s4xn15s-2_X_n13s-2 --U 0.8 n12s4xn15s-2_X_n14s-2 --U 0.8 n12s4xn15s-2_X_n13s-1 --U 0.8 n12s4xn15s-2_X_n9s-2 --U 0.8 n12s4xn15s-2_X_n8s-2 --U 0.8 n12s4xn15s-2_X_n8s-1 --U 0.8 n12s4xn15s-2_X_n14s-1 --U 0.8 n12s4xn15s-2_X_n11s2 --U 0.8 n12s4xn15s-2_X_n12s-1 --U 0.8 n12s4xn15s-2_X_n11s1 --U 0.8 n12s4xn15s-2_X_n12s-2 --U 0.8 n12s4xn15s-2_X_n9s-1 --U 0.8 n12s4xn15s-2_X_n13s2 --U 0.8 n12s4xn15s-2_X_n8s2 --U 0.8 n12s4xn15s-2_X_n11s-1 --U 0.8 n12s4xn15s-2_X_n11s-2 --U UNRESTRAINED STAGE, working on conformer nr. 13 of a total 16 conformers, level: 2UNRESTRAINED STAGE, level: 2, input Idx 13 # conformers: 16 --U level: 2, conformer list expanded to: 332 --U -SCORING: START --U --SCORING: Processing 332 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 332 conformers. --U --STRUCTURAL FILTERS OUTPUT: 332 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 332 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 2 --U current convergence ratio: 0.969549 --U (current/previous Chi2) = 0.796/0.821) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n12s4xn15s-2_X_n8s-2xn9s-2 --U 0.8 n12s4xn15s-2_X_n9s-2xn13s-2 --U 0.8 n12s4xn15s-2_X_n9s-2xn14s-2 --U 0.8 n12s4xn15s-2_X_n9s-1xn13s-2 --U 0.8 n12s4xn15s-2_X_n8s-1xn9s-2 --U 0.8 n12s4xn15s-2_X_n8s-2xn9s-1 --U 0.8 n12s4xn15s-2_X_n9s-2xn13s-1 --U 0.8 n12s4xn15s-2_X_n8s2xn13s-2 --U 0.8 n12s4xn15s-2_X_n12s-1xn14s-2 --U 0.8 n12s4xn15s-2_X_n9s-2xn11s2 --U 0.8 n12s4xn15s-2_X_n9s-2xn11s1 --U 0.8 n12s4xn15s-2_X_n8s-2xn10s-1 --U 0.8 n12s4xn15s-2_X_n9s-2xn13s2 --U 0.8 n12s4xn15s-2_X_n9s-1xn14s-2 --U 0.8 n12s4xn15s-2_X_n12s-2xn14s-2 --U 0.8 n12s4xn15s-2_X_n9s-1xn11s2 --U convergence reached, cycle finalizing... --U current init conformer index: 14 --U generating conformers... --U UNRESTRAINED STAGE, working on conformer nr. 14 of a total 40 conformers, level: 1UNRESTRAINED STAGE, level: 1, input Idx 14 # conformers: 40 --U level: 1, conformer list expanded to: 40 --U -SCORING: START --U --SCORING: Processing 40 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 40 conformers. --U --STRUCTURAL FILTERS OUTPUT: 40 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 40 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 1 --U current convergence ratio: 9.12466e-05 --U (current/previous Chi2) = 0.811/8888) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n8s-4xn16s-2_X_n13s2 --U 0.8 n8s-4xn16s-2_X_n16s2 --U 0.8 n8s-4xn16s-2_X_n13s1 --U 0.8 n8s-4xn16s-2_X_n9s-2 --U 0.8 n8s-4xn16s-2_X_n16s1 --U 0.8 n8s-4xn16s-2_X_n11s1 --U 0.8 n8s-4xn16s-2_X_n9s-1 --U 0.8 n8s-4xn16s-2_X_n12s-1 --U 0.8 n8s-4xn16s-2_X_n12s-2 --U 0.8 n8s-4xn16s-2_X_n11s2 --U 0.8 n8s-4xn16s-2_X_n10s1 --U 0.8 n8s-4xn16s-2_X_n14s-1 --U 0.8 n8s-4xn16s-2_X_n10s2 --U 0.8 n8s-4xn16s-2_X_n15s1 --U 0.8 n8s-4xn16s-2_X_n8s1 --U 0.8 n8s-4xn16s-2_X_n12s1 --U UNRESTRAINED STAGE, working on conformer nr. 14 of a total 16 conformers, level: 2UNRESTRAINED STAGE, level: 2, input Idx 14 # conformers: 16 --U level: 2, conformer list expanded to: 276 --U -SCORING: START --U --SCORING: Processing 276 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 276 conformers. --U --STRUCTURAL FILTERS OUTPUT: 276 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 276 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 2 --U current convergence ratio: 0.990136 --U (current/previous Chi2) = 0.803/0.811) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n8s-4xn16s-2_X_n11s2xn16s2 --U 0.8 n8s-4xn16s-2_X_n11s1xn16s2 --U 0.8 n8s-4xn16s-2_X_n10s1xn13s2 --U 0.8 n8s-4xn16s-2_X_n9s-1xn16s2 --U 0.8 n8s-4xn16s-2_X_n9s-2xn16s2 --U 0.8 n8s-4xn16s-2_X_n13s2xn14s1 --U 0.8 n8s-4xn16s-2_X_n13s2 --U 0.8 n8s-4xn16s-2_X_n10s2xn16s2 --U 0.8 n8s-4xn16s-2_X_n12s1xn16s2 --U 0.8 n8s-4xn16s-2_X_n10s1xn16s2 --U 0.8 n8s-4xn16s-2_X_n9s-1xn13s2 --U 0.8 n8s-4xn16s-2_X_n9s-2xn13s2 --U 0.8 n8s-4xn16s-2_X_n16s2 --U 0.8 n8s-4xn16s-2_X_n12s1xn13s2 --U 0.8 n8s-4xn16s-2_X_n9s-2xn13s1 --U 0.8 n8s-4xn16s-2_X_n11s2xn16s1 --U convergence reached, cycle finalizing... --U current init conformer index: 15 --U generating conformers... --U UNRESTRAINED STAGE, working on conformer nr. 15 of a total 40 conformers, level: 1UNRESTRAINED STAGE, level: 1, input Idx 15 # conformers: 40 --U level: 1, conformer list expanded to: 40 --U -SCORING: START --U --SCORING: Processing 40 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 40 conformers. --U --STRUCTURAL FILTERS OUTPUT: 40 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 40 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 1 --U current convergence ratio: 9.27093e-05 --U (current/previous Chi2) = 0.824/8888) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n12s2xn13s3_X_n8s-2 --U 0.8 n12s2xn13s3_X_n10s1 --U 0.8 n12s2xn13s3_X_n16s-1 --U 0.8 n12s2xn13s3_X_n8s-1 --U 0.8 n12s2xn13s3_X_n9s2 --U 0.8 n12s2xn13s3_X_n13s2 --U 0.8 n12s2xn13s3_X_n16s-2 --U 0.8 n12s2xn13s3_X_n12s-1 --U 0.8 n12s2xn13s3_X_n13s-1 --U 0.8 n12s2xn13s3_X_n9s1 --U 0.8 n12s2xn13s3_X_n13s1 --U 0.8 n12s2xn13s3_X_n13s-2 --U 0.8 n12s2xn13s3_X_n11s1 --U 0.8 n12s2xn13s3_X_n12s-2 --U 0.8 n12s2xn13s3_X_n8s2 --U 0.8 n12s2xn13s3_X_n9s-1 --U UNRESTRAINED STAGE, working on conformer nr. 15 of a total 16 conformers, level: 2UNRESTRAINED STAGE, level: 2, input Idx 15 # conformers: 16 --U level: 2, conformer list expanded to: 320 --U -SCORING: START --U --SCORING: Processing 320 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 320 conformers. --U --STRUCTURAL FILTERS OUTPUT: 320 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 320 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 2 --U current convergence ratio: 0.980583 --U (current/previous Chi2) = 0.808/0.824) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 n12s2xn13s3_X_n10s1xn16s-2 --U 0.8 n12s2xn13s3_X_n10s1xn13s2 --U 0.8 n12s2xn13s3_X_n8s-2xn9s2 --U 0.8 n12s2xn13s3_X_n8s2xn10s1 --U 0.8 n12s2xn13s3_X_n8s-2xn13s1 --U 0.8 n12s2xn13s3_X_n8s-2xn13s2 --U 0.8 n12s2xn13s3_X_n8s-2xn9s1 --U 0.8 n12s2xn13s3_X_n8s-2xn12s1 --U 0.8 n12s2xn13s3_X_n10s1xn14s-1 --U 0.8 n12s2xn13s3_X_n10s1xn16s-1 --U 0.8 n12s2xn13s3_X_n10s1xn13s1 --U 0.8 n12s2xn13s3_X_n8s2xn10s2 --U 0.8 n12s2xn13s3_X_n8s-2 --U 0.8 n12s2xn13s3_X_n8s-2xn13s-2 --U 0.8 n12s2xn13s3_X_n10s1xn14s-2 --U 0.8 n12s2xn13s3_X_n8s-2xn9s-1 --U convergence reached, cycle finalizing... --U current init conformer index: 16 --U generating conformers... --U UNRESTRAINED STAGE, working on conformer nr. 16 of a total 40 conformers, level: 1UNRESTRAINED STAGE, level: 1, input Idx 16 # conformers: 40 --U level: 1, conformer list expanded to: 40 --U -SCORING: START --U --SCORING: Processing 40 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 40 conformers. --U --STRUCTURAL FILTERS OUTPUT: 40 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 40 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 1 --U current convergence ratio: 9.36094e-05 --U (current/previous Chi2) = 0.832/8888) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 na_X_n12s2 --U 0.8 na_X_n8s-2 --U 0.8 na_X_n10s-2 --U 0.8 na_X_n12s1 --U 0.8 na_X_n8s-1 --U 0.8 na_X_n9s1 --U 0.8 na_X_n10s-1 --U 0.8 na_X_n16s-1 --U 0.8 na_X_n13s-2 --U 0.8 na_X_n13s1 --U 0.8 na_X_n13s2 --U 0.8 na_X_n13s-1 --U 0.9 na_X_n14s1 --U 0.9 na_X_n11s1 --U 0.9 na_X_n15s1 --U 0.9 na_X_n16s-2 --U UNRESTRAINED STAGE, working on conformer nr. 16 of a total 16 conformers, level: 2UNRESTRAINED STAGE, level: 2, input Idx 16 # conformers: 16 --U level: 2, conformer list expanded to: 268 --U -SCORING: START --U --SCORING: Processing 268 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 268 conformers. --U --STRUCTURAL FILTERS OUTPUT: 268 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 268 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 16 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U stage status, level: 2 --U current convergence ratio: 0.984375 --U (current/previous Chi2) = 0.819/0.832) --U List of conformers in current cycle: --U Chi2 modes --U 0.8 na_X_n9s1xn12s2 --U 0.8 na_X_n8s-2xn10s-2 --U 0.8 na_X_n9s1xn16s-2 --U 0.8 na_X_n10s-2xn12s2 --U 0.8 na_X_n10s-2xn16s-2 --U 0.8 na_X_n10s-1xn12s2 --U 0.8 na_X_n10s-2xn14s1 --U 0.8 na_X_n8s-2xn9s1 --U 0.8 na_X_n9s1xn15s1 --U 0.8 na_X_n8s-2xn10s-1 --U 0.8 na_X_n8s-1xn10s-2 --U 0.8 na_X_n10s-2xn16s-1 --U 0.8 na_X_n10s-2xn13s-2 --U 0.8 na_X_n8s-2xn12s1 --U 0.8 na_X_n12s2xn15s-1 --U 0.8 na_X_n9s1xn13s2 --U convergence reached, cycle finalizing... --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 85 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 5 conformers. --U --REDUNDANCY: FINISHED --U -SCORING: START --U --SCORING: Processing 5 conformers... --U --SCORING JOBS: FINISHED --U --TEMP DIRS: DELETING --U --STRUCTURAL FILTERS PURGING... --U --STRUCTURAL FILTERS INPUT: 5 conformers. --U --STRUCTURAL FILTERS OUTPUT: 5 conformers. --U --STRUCTURAL FILTERS: FINISHED --U --CONFORMERS: SORTING ACCORDING TO Chi2 --U --REDUNDANCY: START --U --REDUNDANCY INPUT: 5 conformers. --U --REDUNDANCY OUTPUT (TOP ONLY): 5 conformers. --U --REDUNDANCY: FINISHED --U SCORING: FINISHED --U OUTPUT: fit file written to 3_rc03fromrc02/fits/uc01.fit --U OUTPUT: fit file written to 3_rc03fromrc02/fits/uc02.fit --U OUTPUT: fit file written to 3_rc03fromrc02/fits/uc03.fit --U OUTPUT: fit file written to 3_rc03fromrc02/fits/uc04.fit --U OUTPUT: fit file written to 3_rc03fromrc02/fits/uc05.fit --U OUTPUT: model coordinates written to 3_rc03fromrc02/models/uc01.pdb --U OUTPUT: model coordinates written to 3_rc03fromrc02/models/uc02.pdb --U OUTPUT: model coordinates written to 3_rc03fromrc02/models/uc03.pdb --U OUTPUT: model coordinates written to 3_rc03fromrc02/models/uc04.pdb --U OUTPUT: model coordinates written to 3_rc03fromrc02/models/uc05.pdb --U ++UNRESTRAINED STAGE: FINISHED --RUNTIME: 23.45 minutes, 8 CPU cores/threads. --SREFLEX: FINISHED 2017-02-28 11:40:41