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CASNo    : N/A 
ChemName :  
SMILES   : C(C)CC 
START_TIME: 17.01.06 - 19:06:59.831 
Loading table C:\Program Files\OASIS-LMC\Database Manager\Data\Hydrolyser6.txt 
Prepare templates...1 of 54: PS1{-}.Alk2{+}
Prepare templates...7 of 54: AtOAlkZ3
Prepare templates...11 of 54: CPS1Met3
Prepare templates...12 of 54: C{Ar}PS1AlkZ3Hlg
Prepare templates...13 of 54: C{Ar}PS1Met3Hlg
Prepare templates...19 of 54: N{+}{H}.An1{-}
Prepare templates...27 of 54: C{+}(.PS1{-}P(=PS2)(PS3{H})(PS4{H}))(C{ar})(C{ar})C{ar}
Prepare templates...44 of 54: Ay3P(Ay4)(=S)SAlkZ3
Prepare templates...45 of 54: Ay3P(Ay4)(=S)SMet3
Prepare templates...47 of 54: Ay1N{-}(Ay2).AlkZ3{+}
Prepare templates...48 of 54: Ay1N{-}(Ay2).Met3{3+}
Prepare templates...49 of 54: Ay1N{-}(Ay2).Met3{2+}
Prepare templates...50 of 54: Ay1N{-}(Ay2).Met3{+}
Prepare templates...53 of 54: C(=O)C{-}(C(=O)).AlkZ3{+}
Chemical 1/1: C(C)CC  
Chemical 1/1: C(C)CC  
  
START GLOBAL ITERATION: 1 
Building 3D structure... 
Building 3D structure...2d-3d convertion at filter 1
Generate conformers... 
Generate conformers...Test conformer 1 for GAS parent on MOPAC=Precise, Filter=3
Generate conformers...Start MOPAC (Precise): 19:07:03
Generate conformers... End MOPAC: 19:07:04
Generate conformers... Filter3 OK
Generate conformers...Start GAS mode: Auto Select
Generate conformers...Produsing maps...
Generate conformers...Conf.Var 1, possible conformers: 3 (x5), Maps:2
Generate conformers...Selected mode: Deterministic
Generate conformers...Generated now: 3 conformers
RMS calculation... 
RMS calculation...Start degeneracy at 30 degree
RMS calculation...Conformers after degeneracy (30 deg): 3
RMS calculation...Number of conformers after GAS: 3
RMS calculation...GAS OK!
MOPAC calculations 1SCF 
MOPAC calculations 1SCFAllready calculated:  2
MOPAC calculations 1SCF Calculate MOPAC on conf#1 / 3
MOPAC calculations 1SCFStart MOPAC (1SCF): 19:07:04
MOPAC calculations 1SCF End MOPAC: 19:07:04
MOPAC calculations 1SCF Filter2 OK
MOPAC calculations 1SCF Conf#1 - MOPAC OK
MOPAC calculations 1SCF Calculate MOPAC on conf#3 / 3
MOPAC calculations 1SCFStart MOPAC (1SCF): 19:07:04
MOPAC calculations 1SCF End MOPAC: 19:07:04
MOPAC calculations 1SCF Filter2 OK
MOPAC calculations 1SCF Conf#3 - MOPAC OK
MOPAC calculations 1SCFNumber of conformers after MOPAC 1SCF: 3
Degenerasy... 
Degenerasy...Produsing maps...
Degenerasy...Number of conformers after DegeneracyTest=3
Calc MaxRMS and Entropy... 
Calc MaxRMS and Entropy...Produsing maps...
RMS calculation... 
RMS calculation...Number of conformers after Calc MaxRMS and Entropy.=3
 (3 conf.) Calculating CrossD... 
 (3 conf.) Calculating CrossD...conf. 2 from 3
 (3 conf.) Surface, Volume and CPSAs calculations 
 (3 conf.) Surface, Volume and CPSAs calculationsconf. 1 from 3
 (3 conf.) Surface, Volume and CPSAs calculationsconf. 2 from 3
 (3 conf.) Surface, Volume and CPSAs calculationsconf. 3 from 3
 (3 conf.) Indexis calculations... 
 (3 conf.) Applying the rule program... 
 (3 conf.) Calculating logKow & BCF... 
 (3 conf.) Calculating Water Solubility... 
   
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SUMMARY REPORT: 
CASNo    : N/A 
ChemName :  
SMILES   : C(C)CC 
START_TIME: 17.01.06 - 19:06:59.831 
Chemical 1/1: C(C)CC  
Input conformers: 1 
Global iterations: 1 
Conformers after GAS: 3 
Number of conformers after MOPAC 1SCF: 3 
Number of conformers after DegeneracyTest=3 
Number of conformers after Calc MaxRMS and Entropy.=3 
END_TIME: 17.01.06 - 19:07:05.518 
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