Sorting file - /cache/mss/clas/g9a/production/pass1/v1/BOS/cooked_056200.A05.B00 The following BANKs will be handled (if they are in the data file): "GPID" "HEAD" "MVRT" "PART" "STN0" "STN1" "TAGR" "TBER" "TBID" "TGBI" Warning! 56200 is NOT a known run number...returning default values. ################################################### Initial : Vertex ( 0.8649378 0.4993719 2.540675 ) Initial : le ( 0.000000 ) pout ( 0.2600488 -0.2652636 0.6635485 ) Initial : targ ( 0.000000 0.000000 0.000000 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 0.2600488 -0.2652636 0.6635485 ) CALL FROST function CALL targets function : targ ( 0.000000 0.000000 0.000000 ) CALL CyInt function vertex ( 0.8649378 0.4993719 2.540675 ) cdir ( 0.3419663 -0.3488238 0.8725715 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.000000 0.000000 0.000000 ) Variable L and targ For the targets function Vertex ( 0.8649378 0.4993719 2.540675 ) pout ( 0.2612141 -0.2664522 0.6665217 ) targ ( 0.000000 0.000000 0.000000 ) Butanol : le ( 0.000000 ) pout ( 0.2612141 -0.2664522 0.6665217 ) Butanol : pin ( 0.2612141 -0.2664522 0.6665217 ) Carbon : le ( 0.000000 ) pout ( 0.2612141 -0.2664522 0.6665217 ) Carbon : pin ( 0.2612141 -0.2664522 0.6665217 ) CH2 : le ( 0.000000 ) pout ( 0.2612141 -0.2664522 0.6665217 ) CH2 : pin ( 0.2612141 -0.2664522 0.6665217 ) ################################################### ################################################### Initial : Vertex ( 2.6079041E-08 -0.2983093 15.60566 ) Initial : le ( 0.000000 ) pout ( -0.2011958 -1.6368558E-03 7.8660361E-02 ) Initial : targ ( 0.000000 0.000000 0.000000 ) Initial : L ( 0.000000 0.000000 0.000000 0.4717697 0.000000 0.2654490 3.150775 0.000000 0.1988579 -1.5661868E-07 0.000000 0.1242998 1.393621 0.000000 0.1227959 0.000000 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.2011958 -1.6368558E-03 7.8660361E-02 ) CALL FROST function CALL targets function : targ ( 0.000000 0.000000 0.000000 ) CALL CyInt function vertex ( 2.6079041E-08 -0.2983093 15.60566 ) cdir ( -0.9313235 -7.5769080E-03 0.3641141 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( -0.6987358 -0.3039940 15.87884 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.000000 0.000000 0.000000 ) Vertex -> A6 a1 -> A6 d 0.5628919 d 0.7502612 x 0.3641145 targ 0.000000 0.000000 0.4743563 Variable L and targ For the targets function Vertex ( 2.6079041E-08 -0.2983093 15.60566 ) pout ( -0.2022089 -1.6450976E-03 7.9056427E-02 ) targ ( 0.000000 0.000000 0.4743563 ) Butanol : le ( 0.000000 ) pout ( -0.2022089 -1.6450976E-03 7.9056427E-02 ) Butanol : pin ( -0.2022089 -1.6450976E-03 7.9056427E-02 ) Carbon : le ( 0.000000 ) pout ( -0.2022089 -1.6450976E-03 7.9056427E-02 ) Carbon : pin ( -0.2022089 -1.6450976E-03 7.9056427E-02 ) CH2 : le ( 0.4743563 ) pout ( -0.2022089 -1.6450976E-03 7.9056427E-02 ) CH2 : pin ( -0.2039745 -1.6594618E-03 7.9746708E-02 ) ################################################### ################################################### Initial : Vertex ( 0.000000 1.960636 16.21631 ) Initial : le ( 0.000000 ) pout ( 0.2337182 2.6261671E-03 0.1207279 ) Initial : targ ( 0.000000 0.000000 0.4743563 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.9456834 5.4929122E-02 7.0715515E-08 2.352397 0.000000 6.1603416E-02 1.181644 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 0.2337182 2.6261671E-03 0.1207279 ) CALL FROST function CALL targets function : targ ( 0.000000 0.000000 0.4743563 ) CALL CyInt function vertex ( 0.000000 1.960636 16.21631 ) cdir ( 0.8884226 9.9827340E-03 0.4589178 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.000000 0.000000 0.4743563 ) Variable L and targ For the targets function Vertex ( 0.000000 1.960636 16.21631 ) pout ( 0.2344383 2.6342587E-03 0.1210999 ) targ ( 0.000000 0.000000 0.4743563 ) Butanol : le ( 0.000000 ) pout ( 0.2344383 2.6342587E-03 0.1210999 ) Butanol : pin ( 0.2344383 2.6342587E-03 0.1210999 ) Carbon : le ( 0.000000 ) pout ( 0.2344383 2.6342587E-03 0.1210999 ) Carbon : pin ( 0.2344383 2.6342587E-03 0.1210999 ) CH2 : le ( 0.4743563 ) pout ( 0.2344383 2.6342587E-03 0.1210999 ) CH2 : pin ( 0.2359377 2.6511063E-03 0.1218744 ) ################################################### ################################################### Initial : Vertex ( -2.769656 1.599061 5.571692 ) Initial : le ( 0.000000 ) pout ( -0.1102723 -0.1640216 0.1394430 ) Initial : targ ( 0.000000 0.000000 0.4743563 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.735062 0.000000 8.1847236E-02 1.345494 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.1102723 -0.1640216 0.1394430 ) CALL FROST function CALL targets function : targ ( 0.000000 0.000000 0.4743563 ) CALL CyInt function vertex ( -2.769656 1.599061 5.571692 ) cdir ( -0.4558911 -0.6781028 0.5764893 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.000000 0.000000 0.4743563 ) Variable L and targ For the targets function Vertex ( -2.769656 1.599061 5.571692 ) pout ( -0.1104873 -0.1643413 0.1397148 ) targ ( 0.000000 0.000000 0.4743563 ) Butanol : le ( 0.000000 ) pout ( -0.1104873 -0.1643413 0.1397148 ) Butanol : pin ( -0.1104873 -0.1643413 0.1397148 ) Carbon : le ( 0.000000 ) pout ( -0.1104873 -0.1643413 0.1397148 ) Carbon : pin ( -0.1104873 -0.1643413 0.1397148 ) CH2 : le ( 0.4743563 ) pout ( -0.1104873 -0.1643413 0.1397148 ) CH2 : pin ( -0.1112925 -0.1655390 0.1407330 ) ################################################### ################################################### Initial : Vertex ( 0.000000 0.3196886 -2.292552 ) Initial : le ( 0.000000 ) pout ( 0.2709357 -9.6224651E-02 0.1744844 ) Initial : targ ( 0.000000 0.000000 0.4743563 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.757185 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 0.2709357 -9.6224651E-02 0.1744844 ) CALL FROST function CALL targets function : targ ( 0.000000 0.000000 0.4743563 ) CALL CyInt function vertex ( 0.000000 0.3196886 -2.292552 ) cdir ( 0.8055926 -0.2861117 0.5188069 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.7603818 4.9633849E-02 -1.802861 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.000000 0.000000 0.4743563 ) Vertex -> A2 : in Butanol a1 -> A2 : in Butanol Variable L and targ For the targets function Vertex ( 0.000000 0.3196886 -2.292552 ) pout ( 0.2712663 -9.6342050E-02 0.1746973 ) targ ( 0.4719394 0.000000 0.4743563 ) Butanol : le ( 0.4719394 ) pout ( 0.2712663 -9.6342050E-02 0.1746973 ) Butanol : pin ( 0.2714809 -9.6418291E-02 0.1748355 ) Carbon : le ( 0.000000 ) pout ( 0.2714809 -9.6418291E-02 0.1748355 ) Carbon : pin ( 0.2714809 -9.6418291E-02 0.1748355 ) CH2 : le ( 0.4743563 ) pout ( 0.2714809 -9.6418291E-02 0.1748355 ) CH2 : pin ( 0.2727209 -9.6858673E-02 0.1756341 ) ################################################### ################################################### Initial : Vertex ( -8.2444110E-08 0.9430506 -1.957953 ) Initial : le ( 0.000000 ) pout ( -0.1615311 2.9800169E-02 0.2687013 ) Initial : targ ( 0.4719394 0.000000 0.4743563 ) Initial : L ( 0.6697064 0.000000 8.7909182E-09 -4.4508937E-08 0.000000 -2.2435984E-08 2.3958757E-08 0.000000 -2.0375058E-08 3.5836991E-09 0.000000 4.1126775E-08 -4.1018673E-08 0.000000 -7.0488131E-09 1.757185 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.1615311 2.9800169E-02 0.2687013 ) CALL FROST function CALL targets function : targ ( 0.4719394 0.000000 0.4743563 ) CALL CyInt function vertex ( -8.2444110E-08 0.9430506 -1.957953 ) cdir ( -0.5129116 9.4624832E-02 0.8532103 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.4719394 0.000000 0.4743563 ) Variable L and targ For the targets function Vertex ( -8.2444110E-08 0.9430506 -1.957953 ) pout ( -0.1846518 3.4065608E-02 0.3071617 ) targ ( 0.4719394 0.000000 0.4743563 ) Butanol : le ( 0.4719394 ) pout ( -0.1846518 3.4065608E-02 0.3071617 ) Butanol : pin ( -0.1865034 3.4407210E-02 0.3102418 ) Carbon : le ( 0.000000 ) pout ( -0.1865034 3.4407210E-02 0.3102418 ) Carbon : pin ( -0.1865034 3.4407210E-02 0.3102418 ) CH2 : le ( 0.4743563 ) pout ( -0.1865034 3.4407210E-02 0.3102418 ) CH2 : pin ( -0.1956147 3.6088113E-02 0.3253982 ) ################################################### ################################################### Initial : Vertex ( -6.504307 3.755263 1.710087 ) Initial : le ( 0.000000 ) pout ( -0.2066884 -0.4645478 0.2697148 ) Initial : targ ( 0.4719394 0.000000 0.4743563 ) Initial : L ( 0.000000 0.000000 0.000000 0.7993894 0.000000 -9.5349417E-10 3.024738 0.000000 0.1848053 1.2765018E-07 0.000000 0.1155765 1.298139 0.000000 0.1145337 1.757185 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.2066884 -0.4645478 0.2697148 ) CALL FROST function CALL targets function : targ ( 0.4719394 0.000000 0.4743563 ) CALL CyInt function vertex ( -6.504307 3.755263 1.710087 ) cdir ( -0.3591076 -0.8071213 0.4686118 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.4719394 0.000000 0.4743563 ) Variable L and targ For the targets function Vertex ( -6.504307 3.755263 1.710087 ) pout ( -0.2068265 -0.4648582 0.2698951 ) targ ( 0.4719394 0.000000 0.4743563 ) Butanol : le ( 0.4719394 ) pout ( -0.2068265 -0.4648582 0.2698951 ) Butanol : pin ( -0.2069160 -0.4650593 0.2700119 ) Carbon : le ( 0.000000 ) pout ( -0.2069160 -0.4650593 0.2700119 ) Carbon : pin ( -0.2069160 -0.4650593 0.2700119 ) CH2 : le ( 0.4743563 ) pout ( -0.2069160 -0.4650593 0.2700119 ) CH2 : pin ( -0.2074345 -0.4662246 0.2706884 ) ################################################### ################################################### Initial : Vertex ( 0.7351541 0.4244415 5.835301 ) Initial : le ( 0.000000 ) pout ( -0.1252304 0.1397289 0.6775734 ) Initial : targ ( 0.4719394 0.000000 0.4743563 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.757185 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.1252304 0.1397289 0.6775734 ) CALL FROST function CALL targets function : targ ( 0.4719394 0.000000 0.4743563 ) CALL CyInt function vertex ( 0.7351541 0.4244415 5.835301 ) cdir ( -0.1781185 0.1987401 0.9637303 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.4719394 0.000000 0.4743563 ) Variable L and targ For the targets function Vertex ( 0.7351541 0.4244415 5.835301 ) pout ( -0.1258001 0.1403646 0.6806561 ) targ ( 0.4719394 0.000000 0.4743563 ) Butanol : le ( 0.4719394 ) pout ( -0.1258001 0.1403646 0.6806561 ) Butanol : pin ( -0.1258447 0.1404144 0.6808972 ) Carbon : le ( 0.000000 ) pout ( -0.1258447 0.1404144 0.6808972 ) Carbon : pin ( -0.1258447 0.1404144 0.6808972 ) CH2 : le ( 0.4743563 ) pout ( -0.1258447 0.1404144 0.6808972 ) CH2 : pin ( -0.1261030 0.1407026 0.6822950 ) ################################################### ################################################### Initial : Vertex ( -0.3685780 -0.2127987 -1.708238 ) Initial : le ( 0.000000 ) pout ( 0.1640296 -0.1937791 3.0323381E-03 ) Initial : targ ( 0.4719394 0.000000 0.4743563 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.3265428 2.0752674E-02 -2.8674705E-09 8.922321 0.000000 0.2223069 2.506608 0.000000 0.2217913 1.757185 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 0.1640296 -0.1937791 3.0323381E-03 ) CALL FROST function CALL targets function : targ ( 0.4719394 0.000000 0.4743563 ) CALL CyInt function vertex ( -0.3685780 -0.2127987 -1.708238 ) cdir ( 0.6460398 -0.7632102 1.1943038E-02 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 9.1627985E-02 -0.7564710 -1.699730 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.4719394 0.000000 0.4743563 ) Vertex -> A2 : in Butanol a1 -> A2 : in Butanol Variable L and targ For the targets function Vertex ( -0.3685780 -0.2127987 -1.708238 ) pout ( 0.1643279 -0.1941316 3.0378536E-03 ) targ ( 0.3561746 0.000000 0.4743563 ) Butanol : le ( 0.3561746 ) pout ( 0.1643279 -0.1941316 3.0378536E-03 ) Butanol : pin ( 0.1644734 -0.1943034 3.0405426E-03 ) Carbon : le ( 0.000000 ) pout ( 0.1644734 -0.1943034 3.0405426E-03 ) Carbon : pin ( 0.1644734 -0.1943034 3.0405426E-03 ) CH2 : le ( 0.4743563 ) pout ( 0.1644734 -0.1943034 3.0405426E-03 ) CH2 : pin ( 0.1655838 -0.1956152 3.0610699E-03 ) ################################################### ################################################### Initial : Vertex ( 8.0960369E-08 -0.9260786 1.387444 ) Initial : le ( 0.000000 ) pout ( -0.3388232 0.1561615 0.1859522 ) Initial : targ ( 0.3561746 0.000000 0.4743563 ) Initial : L ( 78.01726 0.000000 -1.6220532E-04 1.4907750E-04 0.000000 1.7957752E-04 -3.1085586E-04 0.000000 -1.3584763E-05 3.6233380E-06 0.000000 2.5541679E-04 -1.4539622E-04 0.000000 -7.9675541E-05 1.757185 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.3388232 0.1561615 0.1859522 ) CALL FROST function CALL targets function : targ ( 0.3561746 0.000000 0.4743563 ) CALL CyInt function vertex ( 8.0960369E-08 -0.9260786 1.387444 ) cdir ( -0.8128137 0.3746207 0.4460866 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.3561746 0.000000 0.4743563 ) Variable L and targ For the targets function Vertex ( 8.0960369E-08 -0.9260786 1.387444 ) pout ( -0.3407716 0.1570595 0.1870215 ) targ ( 0.3561746 0.000000 0.4743563 ) Butanol : le ( 0.3561746 ) pout ( -0.3407716 0.1570595 0.1870215 ) Butanol : pin ( -0.3409278 0.1571315 0.1871072 ) Carbon : le ( 0.000000 ) pout ( -0.3409278 0.1571315 0.1871072 ) Carbon : pin ( -0.3409278 0.1571315 0.1871072 ) CH2 : le ( 0.4743563 ) pout ( -0.3409278 0.1571315 0.1871072 ) CH2 : pin ( -0.3421252 0.1576833 0.1877644 ) ################################################### ################################################### Initial : Vertex ( 0.2198446 -0.1269275 16.59720 ) Initial : le ( 0.000000 ) pout ( 0.2083997 0.3215655 1.9101087E-02 ) Initial : targ ( 0.3561746 0.000000 0.4743563 ) Initial : L ( 0.000000 0.000000 0.000000 1.189243 0.000000 0.1086951 1.593983 0.000000 0.1060573 -5.7418482E-08 0.000000 6.6395625E-02 0.7483513 0.000000 6.6197544E-02 1.757185 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 0.2083997 0.3215655 1.9101087E-02 ) CALL FROST function CALL targets function : targ ( 0.3561746 0.000000 0.4743563 ) CALL CyInt function vertex ( 0.2198446 -0.1269275 16.59720 ) cdir ( 0.5431799 0.8381391 4.9785707E-02 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.6035566 0.4651489 16.63237 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.3561746 0.000000 0.4743563 ) Vertex -> A6 a1 -> A6 d 0.4990263 d 0.7064180 x 4.9785823E-02 targ 0.3561746 0.000000 3.469261 Variable L and targ For the targets function Vertex ( 0.2198446 -0.1269275 16.59720 ) pout ( 0.2117507 0.3267362 1.9408224E-02 ) targ ( 0.3561746 0.000000 3.469261 ) Butanol : le ( 0.3561746 ) pout ( 0.2117507 0.3267362 1.9408224E-02 ) Butanol : pin ( 0.2129954 0.3286569 1.9522313E-02 ) Carbon : le ( 0.000000 ) pout ( 0.2129954 0.3286569 1.9522313E-02 ) Carbon : pin ( 0.2129954 0.3286569 1.9522313E-02 ) CH2 : le ( 3.469261 ) pout ( 0.2129954 0.3286569 1.9522313E-02 ) CH2 : pin ( 0.2614560 0.4034326 2.3964016E-02 ) ################################################### ################################################### Initial : Vertex ( -8.5107268E-07 9.735137 14.00814 ) Initial : le ( 0.000000 ) pout ( -0.1747809 1.6235800E-02 9.8313160E-02 ) Initial : targ ( 0.3561746 0.000000 3.469261 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3.120038 0.000000 5.7374876E-02 1.101344 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.1747809 1.6235800E-02 9.8313160E-02 ) CALL FROST function CALL targets function : targ ( 0.3561746 0.000000 3.469261 ) CALL CyInt function vertex ( -8.5107268E-07 9.735137 14.00814 ) cdir ( -0.8687353 8.0698825E-02 0.4886582 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.3561746 0.000000 3.469261 ) Variable L and targ For the targets function Vertex ( -8.5107268E-07 9.735137 14.00814 ) pout ( -0.1750730 1.6262937E-02 9.8477483E-02 ) targ ( 0.3561746 0.000000 3.469261 ) Butanol : le ( 0.3561746 ) pout ( -0.1750730 1.6262937E-02 9.8477483E-02 ) Butanol : pin ( -0.1753018 1.6284190E-02 9.8606169E-02 ) Carbon : le ( 0.000000 ) pout ( -0.1753018 1.6284190E-02 9.8606169E-02 ) Carbon : pin ( -0.1753018 1.6284190E-02 9.8606169E-02 ) CH2 : le ( 3.469261 ) pout ( -0.1753018 1.6284190E-02 9.8606169E-02 ) CH2 : pin ( -0.1877370 1.7439326E-02 0.1056009 ) ################################################### ################################################### Initial : Vertex ( 0.3224965 0.1861933 15.40069 ) Initial : le ( 0.000000 ) pout ( 0.1195386 -0.4105641 1.058426 ) Initial : targ ( 0.3561746 0.000000 3.469261 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.101344 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 0.1195386 -0.4105641 1.058426 ) CALL FROST function CALL targets function : targ ( 0.3561746 0.000000 3.469261 ) CALL CyInt function vertex ( 0.3224965 0.1861933 15.40069 ) cdir ( 0.1047167 -0.3596574 0.9271898 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.5347598 -0.5428407 17.28012 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.3561746 0.000000 3.469261 ) Vertex -> A6 a1 -> A6 d 4.108820 d 2.027023 x 0.9271898 targ 0.3561746 0.000000 0.1862833 Variable L and targ For the targets function Vertex ( 0.3224965 0.1861933 15.40069 ) pout ( 0.1211568 -0.4161220 1.072754 ) targ ( 0.3561746 0.000000 0.1862833 ) Butanol : le ( 0.3561746 ) pout ( 0.1211568 -0.4161220 1.072754 ) Butanol : pin ( 0.1211774 -0.4161927 1.072937 ) Carbon : le ( 0.000000 ) pout ( 0.1211774 -0.4161927 1.072937 ) Carbon : pin ( 0.1211774 -0.4161927 1.072937 ) CH2 : le ( 0.1862833 ) pout ( 0.1211774 -0.4161927 1.072937 ) CH2 : pin ( 0.1212395 -0.4164060 1.073487 ) ################################################### ################################################### Initial : Vertex ( 2.709355 -1.564247 2.278449 ) Initial : le ( 0.000000 ) pout ( -0.1315961 -0.3615254 0.5417502 ) Initial : targ ( 0.3561746 0.000000 0.1862833 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.5924459 2.1571049E-02 -3.1793100E-08 3.110581 2.972316 -5.6839902E-08 1.101344 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.1315961 -0.3615254 0.5417502 ) CALL FROST function CALL targets function : targ ( 0.3561746 0.000000 0.1862833 ) CALL CyInt function vertex ( 2.709355 -1.564247 2.278449 ) cdir ( -0.1980487 -0.5440864 0.8153201 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.3561746 0.000000 0.1862833 ) Variable L and targ For the targets function Vertex ( 2.709355 -1.564247 2.278449 ) pout ( -0.1320579 -0.3627943 0.5436516 ) targ ( 0.3561746 0.000000 0.1862833 ) Butanol : le ( 0.3561746 ) pout ( -0.1320579 -0.3627943 0.5436516 ) Butanol : pin ( -0.1320952 -0.3628968 0.5438052 ) Carbon : le ( 0.000000 ) pout ( -0.1320952 -0.3628968 0.5438052 ) Carbon : pin ( -0.1320952 -0.3628968 0.5438052 ) CH2 : le ( 0.1862833 ) pout ( -0.1320952 -0.3628968 0.5438052 ) CH2 : pin ( -0.1322078 -0.3632060 0.5442685 ) ################################################### ################################################### Initial : Vertex ( 4.6109488E-08 -0.5274311 -0.2723365 ) Initial : le ( 0.000000 ) pout ( -0.3859498 -1.2364923E-02 -0.1256455 ) Initial : targ ( 0.3561746 0.000000 0.1862833 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.1036552 0.000000 0.4295640 1.101344 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.3859498 -1.2364923E-02 -0.1256455 ) CALL FROST function CALL targets function : targ ( 0.3561746 0.000000 0.1862833 ) CALL CyInt function vertex ( 4.6109488E-08 -0.5274311 -0.2723365 ) cdir ( -0.9504396 -3.0449849E-02 -0.3094145 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( -0.5330608 -0.5445091 -0.4458738 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.3561746 0.000000 0.1862833 ) Vertex -> A2 : in Butanol a1 -> A2 : in Butanol Variable L and targ For the targets function Vertex ( 4.6109488E-08 -0.5274311 -0.2723365 ) pout ( -0.3891779 -1.2468345E-02 -0.1266964 ) targ ( 0.2804286 0.000000 0.1862833 ) Butanol : le ( 0.2804286 ) pout ( -0.3893582 -1.2474119E-02 -0.1267551 ) Butanol : pin ( -0.3909195 -1.2524142E-02 -0.1272634 ) Carbon : le ( 0.000000 ) pout ( -0.3909195 -1.2524142E-02 -0.1272634 ) Carbon : pin ( -0.3909195 -1.2524142E-02 -0.1272634 ) CH2 : le ( 0.1862833 ) pout ( -0.3909195 -1.2524142E-02 -0.1272634 ) CH2 : pin ( -0.3961720 -1.2692418E-02 -0.1289733 ) ################################################### ################################################### Initial : Vertex ( -1.7682076E-08 0.2022595 2.392887 ) Initial : le ( 0.000000 ) pout ( -0.3026113 -9.0748146E-02 0.1689911 ) Initial : targ ( 0.2804286 0.000000 0.1862833 ) Initial : L ( 7.652077 0.000000 5.7812709E-08 4.5481224E-07 0.000000 3.4474516E-07 -1.4504005E-06 0.000000 8.3761103E-07 -1.3595238E-07 0.000000 -3.3685683E-07 1.3667558E-07 0.000000 1.6168958E-07 1.101344 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.3026113 -9.0748146E-02 0.1689911 ) CALL FROST function CALL targets function : targ ( 0.2804286 0.000000 0.1862833 ) CALL CyInt function vertex ( -1.7682076E-08 0.2022595 2.392887 ) cdir ( -0.8446149 -0.2532861 0.4716692 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( -0.7615523 -2.6117468E-02 2.818170 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.2804286 0.000000 0.1862833 ) Vertex -> A2 : in Butanol a1 -> A3 : between Butanol and Carbon Variable L and targ For the targets function Vertex ( -1.7682076E-08 0.2022595 2.392887 ) pout ( -0.3046094 -9.1347352E-02 0.1701070 ) targ ( 0.2619564 0.000000 0.1862833 ) Butanol : le ( 0.2619564 ) pout ( -0.3046094 -9.1347352E-02 0.1701070 ) Butanol : pin ( -0.3047322 -9.1384165E-02 0.1701755 ) Carbon : le ( 0.000000 ) pout ( -0.3047322 -9.1384165E-02 0.1701755 ) Carbon : pin ( -0.3047322 -9.1384165E-02 0.1701755 ) CH2 : le ( 0.1862833 ) pout ( -0.3047322 -9.1384165E-02 0.1701755 ) CH2 : pin ( -0.3052343 -9.1534734E-02 0.1704559 ) ################################################### ################################################### Initial : Vertex ( -3.486410 2.012879 2.911927 ) Initial : le ( 0.000000 ) pout ( 0.1366650 0.2957304 7.3150918E-02 ) Initial : targ ( 0.2619564 0.000000 0.1862833 ) Initial : L ( 0.5239127 0.1272077 -1.0900119E-07 0.6191248 0.000000 7.3134825E-02 1.385170 0.000000 0.1011496 1.0767243E-07 0.000000 6.3567400E-02 0.7262313 0.000000 6.4899459E-02 1.101344 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 0.1366650 0.2957304 7.3150918E-02 ) CALL FROST function CALL targets function : targ ( 0.2619564 0.000000 0.1862833 ) CALL CyInt function vertex ( -3.486410 2.012879 2.911927 ) cdir ( 0.4093071 0.8857028 0.2190846 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.2619564 0.000000 0.1862833 ) Variable L and targ For the targets function Vertex ( -3.486410 2.012879 2.911927 ) pout ( 0.1394732 0.3018072 7.4654065E-02 ) targ ( 0.2619564 0.000000 0.1862833 ) Butanol : le ( 0.2619564 ) pout ( 0.1394732 0.3018072 7.4654065E-02 ) Butanol : pin ( 0.1404570 0.3039359 7.5180620E-02 ) Carbon : le ( 0.000000 ) pout ( 0.1404570 0.3039359 7.5180620E-02 ) Carbon : pin ( 0.1404570 0.3039359 7.5180620E-02 ) CH2 : le ( 0.1862833 ) pout ( 0.1404570 0.3039359 7.5180620E-02 ) CH2 : pin ( 0.1439663 0.3115297 7.7059001E-02 ) ################################################### ################################################### Initial : Vertex ( -0.5593609 -0.3229471 1.372266 ) Initial : le ( 0.000000 ) pout ( 0.1378331 -0.1524264 4.9021907E-02 ) Initial : targ ( 0.2619564 0.000000 0.1862833 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.945426 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 0.1378331 -0.1524264 4.9021907E-02 ) CALL FROST function CALL targets function : targ ( 0.2619564 0.000000 0.1862833 ) CALL CyInt function vertex ( -0.5593609 -0.3229471 1.372266 ) cdir ( 0.6524034 -0.7214774 0.2320346 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( -0.1823672 -0.7398555 1.506348 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.2619564 0.000000 0.1862833 ) Vertex -> A2 : in Butanol a1 -> A2 : in Butanol Variable L and targ For the targets function Vertex ( -0.5593609 -0.3229471 1.372266 ) pout ( 0.1395093 -0.1542801 4.9618058E-02 ) targ ( 0.2889268 0.000000 0.1862833 ) Butanol : le ( 0.2889268 ) pout ( 0.1397780 -0.1545772 4.9713623E-02 ) Butanol : pin ( 0.1399110 -0.1547242 4.9760904E-02 ) Carbon : le ( 0.000000 ) pout ( 0.1399110 -0.1547242 4.9760904E-02 ) Carbon : pin ( 0.1399110 -0.1547242 4.9760904E-02 ) CH2 : le ( 0.1862833 ) pout ( 0.1399110 -0.1547242 4.9760904E-02 ) CH2 : pin ( 0.1404020 -0.1552672 4.9935535E-02 ) ################################################### ################################################### Initial : Vertex ( 3.069488 -1.772170 -18.67777 ) Initial : le ( 0.000000 ) pout ( 8.9534521E-03 2.3563907E-02 0.1555723 ) Initial : targ ( 0.2889268 0.000000 0.1862833 ) Initial : L ( 0.5778537 0.000000 0.1081652 0.3535047 0.000000 7.9359904E-02 1.353871 0.000000 9.4733007E-02 -1.0056171E-08 0.000000 5.9418410E-02 0.6741217 0.000000 5.9925400E-02 1.945426 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 8.9534521E-03 2.3563907E-02 0.1555723 ) CALL FROST function CALL targets function : targ ( 0.2889268 0.000000 0.1862833 ) CALL CyInt function vertex ( 3.069488 -1.772170 -18.67777 ) cdir ( 5.6810781E-02 0.1495160 0.9871259 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.2889268 0.000000 0.1862833 ) Variable L and targ For the targets function Vertex ( 3.069488 -1.772170 -18.67777 ) pout ( 8.9963078E-03 2.3676695E-02 0.1563170 ) targ ( 0.2889268 0.000000 0.1862833 ) Butanol : le ( 0.2889268 ) pout ( 8.9963078E-03 2.3676695E-02 0.1563170 ) Butanol : pin ( 9.0117175E-03 2.3717251E-02 0.1565847 ) Carbon : le ( 0.000000 ) pout ( 9.0117175E-03 2.3717251E-02 0.1565847 ) Carbon : pin ( 9.0117175E-03 2.3717251E-02 0.1565847 ) CH2 : le ( 0.1862833 ) pout ( 9.0117175E-03 2.3717251E-02 0.1565847 ) CH2 : pin ( 9.0683261E-03 2.3866234E-02 0.1575683 ) ################################################### ################################################### Initial : Vertex ( -2.818737 1.627398 -11.84214 ) Initial : le ( 0.000000 ) pout ( -1.6589005E-02 -5.0675467E-02 5.9311699E-02 ) Initial : targ ( 0.2889268 0.000000 0.1862833 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.945426 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -1.6589005E-02 -5.0675467E-02 5.9311699E-02 ) CALL FROST function CALL targets function : targ ( 0.2889268 0.000000 0.1862833 ) CALL CyInt function vertex ( -2.818737 1.627398 -11.84214 ) cdir ( -0.2079960 -0.6353785 0.7436612 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.2889268 0.000000 0.1862833 ) Variable L and targ For the targets function Vertex ( -2.818737 1.627398 -11.84214 ) pout ( -1.7057830E-02 -5.2107621E-02 6.0987923E-02 ) targ ( 0.2889268 0.000000 0.1862833 ) Butanol : le ( 0.2889268 ) pout ( -1.7057830E-02 -5.2107621E-02 6.0987923E-02 ) Butanol : pin ( -1.7221721E-02 -5.2608266E-02 6.1573889E-02 ) Carbon : le ( 0.000000 ) pout ( -1.7221721E-02 -5.2608266E-02 6.1573889E-02 ) Carbon : pin ( -1.7221721E-02 -5.2608266E-02 6.1573889E-02 ) CH2 : le ( 0.1862833 ) pout ( -1.7221721E-02 -5.2608266E-02 6.1573889E-02 ) CH2 : pin ( -1.7796837E-02 -5.4365110E-02 6.3630141E-02 ) ################################################### ################################################### Initial : Vertex ( -1.078038 -0.6224052 0.6119301 ) Initial : le ( 0.000000 ) pout ( -9.4988413E-02 0.1275640 1.7879343E-02 ) Initial : targ ( 0.2889268 0.000000 0.1862833 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.945426 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -9.4988413E-02 0.1275640 1.7879343E-02 ) CALL FROST function CALL targets function : targ ( 0.2889268 0.000000 0.1862833 ) CALL CyInt function vertex ( -1.078038 -0.6224052 0.6119301 ) cdir ( -0.5935032 0.7970409 0.1117131 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.2889268 0.000000 0.1862833 ) Variable L and targ For the targets function Vertex ( -1.078038 -0.6224052 0.6119301 ) pout ( -9.6717685E-02 0.1298864 1.8204836E-02 ) targ ( 0.2889268 0.000000 0.1862833 ) Butanol : le ( 0.2889268 ) pout ( -9.6717685E-02 0.1298864 1.8204836E-02 ) Butanol : pin ( -9.6873514E-02 0.1300956 1.8234167E-02 ) Carbon : le ( 0.000000 ) pout ( -9.6873514E-02 0.1300956 1.8234167E-02 ) Carbon : pin ( -9.6873514E-02 0.1300956 1.8234167E-02 ) CH2 : le ( 0.1862833 ) pout ( -9.6873514E-02 0.1300956 1.8234167E-02 ) CH2 : pin ( -9.7446434E-02 0.1308650 1.8342005E-02 ) ################################################### ################################################### Initial : Vertex ( -1.466423 -0.8466395 -2.898577 ) Initial : le ( 0.000000 ) pout ( 4.5095421E-02 -0.2742142 0.3161902 ) Initial : targ ( 0.2889268 0.000000 0.1862833 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.872421 0.000000 0.1043799 7.4244673E-09 0.000000 6.4933389E-02 0.7166554 0.000000 6.2430769E-02 1.945426 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 4.5095421E-02 -0.2742142 0.3161902 ) CALL FROST function CALL targets function : targ ( 0.2889268 0.000000 0.1862833 ) CALL CyInt function vertex ( -1.466423 -0.8466395 -2.898577 ) cdir ( 0.1071264 -0.6514094 0.7511256 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.2889268 0.000000 0.1862833 ) Variable L and targ For the targets function Vertex ( -1.466423 -0.8466395 -2.898577 ) pout ( 4.5141939E-02 -0.2744970 0.3165164 ) targ ( 0.2889268 0.000000 0.1862833 ) Butanol : le ( 0.2889268 ) pout ( 4.5141939E-02 -0.2744970 0.3165164 ) Butanol : pin ( 4.5158632E-02 -0.2745985 0.3166334 ) Carbon : le ( 0.000000 ) pout ( 4.5158632E-02 -0.2745985 0.3166334 ) Carbon : pin ( 4.5158632E-02 -0.2745985 0.3166334 ) CH2 : le ( 0.1862833 ) pout ( 4.5158632E-02 -0.2745985 0.3166334 ) CH2 : pin ( 4.5220573E-02 -0.2749752 0.3170677 ) ################################################### ################################################### Initial : Vertex ( -4.688085 2.706666 0.3609807 ) Initial : le ( 0.000000 ) pout ( -7.2906062E-02 -0.2223920 0.3183053 ) Initial : targ ( 0.2889268 0.000000 0.1862833 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.945426 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -7.2906062E-02 -0.2223920 0.3183053 ) CALL FROST function CALL targets function : targ ( 0.2889268 0.000000 0.1862833 ) CALL CyInt function vertex ( -4.688085 2.706666 0.3609807 ) cdir ( -0.1845328 -0.5628973 0.8056639 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.2889268 0.000000 0.1862833 ) Variable L and targ For the targets function Vertex ( -4.688085 2.706666 0.3609807 ) pout ( -7.2986975E-02 -0.2226388 0.3186586 ) targ ( 0.2889268 0.000000 0.1862833 ) Butanol : le ( 0.2889268 ) pout ( -7.2986975E-02 -0.2226388 0.3186586 ) Butanol : pin ( -7.3016003E-02 -0.2227274 0.3187853 ) Carbon : le ( 0.000000 ) pout ( -7.3016003E-02 -0.2227274 0.3187853 ) Carbon : pin ( -7.3016003E-02 -0.2227274 0.3187853 ) CH2 : le ( 0.1862833 ) pout ( -7.3016003E-02 -0.2227274 0.3187853 ) CH2 : pin ( -7.3123723E-02 -0.2230560 0.3192556 ) ################################################### ################################################### Initial : Vertex ( 0.5096032 0.2942194 1.416299 ) Initial : le ( 0.000000 ) pout ( 0.1445120 -0.1248440 0.4988766 ) Initial : targ ( 0.2889268 0.000000 0.1862833 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.945426 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 0.1445120 -0.1248440 0.4988766 ) CALL FROST function CALL targets function : targ ( 0.2889268 0.000000 0.1862833 ) CALL CyInt function vertex ( 0.5096032 0.2942194 1.416299 ) cdir ( 0.2705308 -0.2337118 0.9339122 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.7578108 7.9792775E-02 2.273148 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.2889268 0.000000 0.1862833 ) Vertex -> A2 : in Butanol a1 -> A2 : in Butanol Variable L and targ For the targets function Vertex ( 0.5096032 0.2942194 1.416299 ) pout ( 0.1452933 -0.1255190 0.5015739 ) targ ( 0.4587417 0.000000 0.1862833 ) Butanol : le ( 0.4587417 ) pout ( 0.1454892 -0.1256883 0.5022503 ) Butanol : pin ( 0.1455549 -0.1257450 0.5024768 ) Carbon : le ( 0.000000 ) pout ( 0.1455549 -0.1257450 0.5024768 ) Carbon : pin ( 0.1455549 -0.1257450 0.5024768 ) CH2 : le ( 0.1862833 ) pout ( 0.1455549 -0.1257450 0.5024768 ) CH2 : pin ( 0.1457084 -0.1258776 0.5030069 ) ################################################### ################################################### Initial : Vertex ( -5.960870 3.441510 0.7252097 ) Initial : le ( 0.000000 ) pout ( 3.0280037E-02 9.7694620E-02 0.2350327 ) Initial : targ ( 0.4587417 0.000000 0.1862833 ) Initial : L ( 0.9174834 0.000000 0.2491683 0.7432725 6.7993470E-02 -4.4632046E-08 3.090762 2.1415263E-02 2.3367063E-07 1.028596 0.000000 0.1604110 1.823201 0.000000 0.1622920 1.945426 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 3.0280037E-02 9.7694620E-02 0.2350327 ) CALL FROST function CALL targets function : targ ( 0.4587417 0.000000 0.1862833 ) CALL CyInt function vertex ( -5.960870 3.441510 0.7252097 ) cdir ( 0.1181324 0.3811387 0.9169395 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.4587417 0.000000 0.1862833 ) Variable L and targ For the targets function Vertex ( -5.960870 3.441510 0.7252097 ) pout ( 3.0339757E-02 9.7887300E-02 0.2354962 ) targ ( 0.4587417 0.000000 0.1862833 ) Butanol : le ( 0.4587417 ) pout ( 3.0339757E-02 9.7887300E-02 0.2354962 ) Butanol : pin ( 3.0373832E-02 9.7997241E-02 0.2357607 ) Carbon : le ( 0.000000 ) pout ( 3.0373832E-02 9.7997241E-02 0.2357607 ) Carbon : pin ( 3.0373832E-02 9.7997241E-02 0.2357607 ) CH2 : le ( 0.1862833 ) pout ( 3.0373832E-02 9.7997241E-02 0.2357607 ) CH2 : pin ( 3.0453239E-02 9.8253436E-02 0.2363770 ) ################################################### ################################################### Initial : Vertex ( 8.6653627E-02 -5.0029512E-02 -0.1226821 ) Initial : le ( 0.000000 ) pout ( -0.1882990 -0.6729877 0.9280225 ) Initial : targ ( 0.4587417 0.000000 0.1862833 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.945426 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.1882990 -0.6729877 0.9280225 ) CALL FROST function CALL targets function : targ ( 0.4587417 0.000000 0.1862833 ) CALL CyInt function vertex ( 8.6653627E-02 -5.0029512E-02 -0.1226821 ) cdir ( -0.1620863 -0.5793025 0.7988345 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( -0.1103069 -0.7539738 0.8480282 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.4587417 0.000000 0.1862833 ) Vertex -> A2 : in Butanol a1 -> A2 : in Butanol Variable L and targ For the targets function Vertex ( 8.6653627E-02 -5.0029512E-02 -0.1226821 ) pout ( -0.1889949 -0.6754751 0.9314525 ) targ ( 0.6075791 0.000000 0.1862833 ) Butanol : le ( 0.6075791 ) pout ( -0.1890737 -0.6757565 0.9318405 ) Butanol : pin ( -0.1891574 -0.6760558 0.9322533 ) Carbon : le ( 0.000000 ) pout ( -0.1891574 -0.6760558 0.9322533 ) Carbon : pin ( -0.1891574 -0.6760558 0.9322533 ) CH2 : le ( 0.1862833 ) pout ( -0.1891574 -0.6760558 0.9322533 ) CH2 : pin ( -0.1893044 -0.6765811 0.9329776 ) ################################################### ################################################### Initial : Vertex ( 1.4893931E-08 -0.1703667 -0.4672208 ) Initial : le ( 0.000000 ) pout ( -0.1305547 5.0588436E-02 -2.9921232E-02 ) Initial : targ ( 0.6075791 0.000000 0.1862833 ) Initial : L ( 1.215158 0.000000 0.1063578 0.4244860 0.000000 0.1059647 2.019734 0.000000 0.1479055 1.0201427E-07 0.000000 9.2964508E-02 1.062625 0.000000 9.4998620E-02 1.945426 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.1305547 5.0588436E-02 -2.9921232E-02 ) CALL FROST function CALL targets function : targ ( 0.6075791 0.000000 0.1862833 ) CALL CyInt function vertex ( 1.4893931E-08 -0.1703667 -0.4672208 ) cdir ( -0.9118558 0.3533337 -0.2089841 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( -0.7523085 0.1211442 -0.6396390 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.6075791 0.000000 0.1862833 ) Vertex -> A2 : in Butanol a1 -> A2 : in Butanol Variable L and targ For the targets function Vertex ( 1.4893931E-08 -0.1703667 -0.4672208 ) pout ( -0.1313305 5.0889067E-02 -3.0099042E-02 ) targ ( 0.4125151 0.000000 0.1862833 ) Butanol : le ( 0.4125151 ) pout ( -0.1313305 5.0889067E-02 -3.0099042E-02 ) Butanol : pin ( -0.1317269 5.1042676E-02 -3.0189896E-02 ) Carbon : le ( 0.000000 ) pout ( -0.1317269 5.1042676E-02 -3.0189896E-02 ) Carbon : pin ( -0.1317269 5.1042676E-02 -3.0189896E-02 ) CH2 : le ( 0.1862833 ) pout ( -0.1317269 5.1042676E-02 -3.0189896E-02 ) CH2 : pin ( -0.1327441 5.1436838E-02 -3.0423028E-02 ) ################################################### ################################################### Initial : Vertex ( -3.881875 2.241201 0.8991987 ) Initial : le ( 0.000000 ) pout ( -0.1628822 -0.1561299 0.1177226 ) Initial : targ ( 0.4125151 0.000000 0.1862833 ) Initial : L ( 10.39687 0.000000 -2.4998888E-06 5.4733636E-07 0.000000 2.0225493E-06 -1.1312929E-06 0.000000 -5.2410954E-08 -2.3002956E-07 0.000000 -4.4020683E-07 4.9007008E-07 0.000000 1.8607706E-07 1.945426 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.1628822 -0.1561299 0.1177226 ) CALL FROST function CALL targets function : targ ( 0.4125151 0.000000 0.1862833 ) CALL CyInt function vertex ( -3.881875 2.241201 0.8991987 ) cdir ( -0.6400309 -0.6134982 0.4625802 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.4125151 0.000000 0.1862833 ) Variable L and targ For the targets function Vertex ( -3.881875 2.241201 0.8991987 ) pout ( -0.1632070 -0.1564412 0.1179573 ) targ ( 0.4125151 0.000000 0.1862833 ) Butanol : le ( 0.4125151 ) pout ( -0.1632070 -0.1564412 0.1179573 ) Butanol : pin ( -0.1633737 -0.1566009 0.1180778 ) Carbon : le ( 0.000000 ) pout ( -0.1633737 -0.1566009 0.1180778 ) Carbon : pin ( -0.1633737 -0.1566009 0.1180778 ) CH2 : le ( 0.1862833 ) pout ( -0.1633737 -0.1566009 0.1180778 ) CH2 : pin ( -0.1638055 -0.1570149 0.1183899 ) ################################################### ################################################### Initial : Vertex ( -0.7102792 -0.4100799 1.879224 ) Initial : le ( 0.000000 ) pout ( -9.1288634E-02 0.2227294 -3.5695196E-03 ) Initial : targ ( 0.4125151 0.000000 0.1862833 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.945426 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -9.1288634E-02 0.2227294 -3.5695196E-03 ) CALL FROST function CALL targets function : targ ( 0.4125151 0.000000 0.1862833 ) CALL CyInt function vertex ( -0.7102792 -0.4100799 1.879224 ) cdir ( -0.3792034 0.9251945 -1.4827409E-02 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.4125151 0.000000 0.1862833 ) Variable L and targ For the targets function Vertex ( -0.7102792 -0.4100799 1.879224 ) pout ( -9.2226520E-02 0.2250177 -3.6061923E-03 ) targ ( 0.4125151 0.000000 0.1862833 ) Butanol : le ( 0.4125151 ) pout ( -9.2226520E-02 0.2250177 -3.6061923E-03 ) Butanol : pin ( -9.2327915E-02 0.2252651 -3.6101569E-03 ) Carbon : le ( 0.000000 ) pout ( -9.2327915E-02 0.2252651 -3.6101569E-03 ) Carbon : pin ( -9.2327915E-02 0.2252651 -3.6101569E-03 ) CH2 : le ( 0.1862833 ) pout ( -9.2327915E-02 0.2252651 -3.6101569E-03 ) CH2 : pin ( -9.2590563E-02 0.2259059 -3.6204269E-03 ) ################################################### ################################################### Initial : Vertex ( 3.6709757E-08 -0.4199109 -26.83073 ) Initial : le ( 0.000000 ) pout ( -0.3303271 -0.1114540 0.6544653 ) Initial : targ ( 0.4125151 0.000000 0.1862833 ) Initial : L ( 2.050401 0.000000 -1.795712 0.5659521 0.000000 9.3216516E-02 1.407691 0.000000 9.4493739E-02 -9.5838772E-08 0.000000 5.9174273E-02 0.6676504 0.000000 5.9104290E-02 1.945426 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.3303271 -0.1114540 0.6544653 ) CALL FROST function CALL targets function : targ ( 0.4125151 0.000000 0.1862833 ) CALL CyInt function vertex ( 3.6709757E-08 -0.4199109 -26.83073 ) cdir ( -0.4454685 -0.1503032 0.8825909 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( -0.4885722 -0.5847574 -25.86274 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.4125151 0.000000 0.1862833 ) Vertex -> A1 : left of Butanol a1 -> A1+A2 : left of Butanol and in Butanol Variable L and targ For the targets function Vertex ( 3.6709757E-08 -0.4199109 -26.83073 ) pout ( -0.3308908 -0.1116441 0.6555822 ) targ ( 0.000000 0.000000 0.1862833 ) Butanol : le ( 0.000000 ) pout ( -0.3308908 -0.1116441 0.6555822 ) Butanol : pin ( -0.3308908 -0.1116441 0.6555822 ) Carbon : le ( 0.000000 ) pout ( -0.3308908 -0.1116441 0.6555822 ) Carbon : pin ( -0.3308908 -0.1116441 0.6555822 ) CH2 : le ( 0.1862833 ) pout ( -0.3308908 -0.1116441 0.6555822 ) CH2 : pin ( -0.3316368 -0.1118959 0.6570603 ) ################################################### ################################################### Initial : Vertex ( 0.000000 -0.5765491 -29.01460 ) Initial : le ( 0.000000 ) pout ( 0.4340413 6.8111941E-02 -7.8616016E-02 ) Initial : targ ( 0.000000 0.000000 0.1862833 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.945426 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 0.4340413 6.8111941E-02 -7.8616016E-02 ) CALL FROST function CALL targets function : targ ( 0.000000 0.000000 0.1862833 ) CALL CyInt function vertex ( 0.000000 -0.5765491 -29.01460 ) cdir ( 0.9724645 0.1526040 -0.1761383 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.5883667 -0.4842196 -29.12117 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.000000 0.000000 0.1862833 ) Vertex -> A1 : left of Butanol a1 -> A1+A2 : left of Butanol and in Butanol Variable L and targ For the targets function Vertex ( 0.000000 -0.5765491 -29.01460 ) pout ( 0.4344607 6.8177745E-02 -7.8691974E-02 ) targ ( 0.000000 0.000000 0.1862833 ) Butanol : le ( 0.000000 ) pout ( 0.4344607 6.8177745E-02 -7.8691974E-02 ) Butanol : pin ( 0.4344607 6.8177745E-02 -7.8691974E-02 ) Carbon : le ( 0.000000 ) pout ( 0.4344607 6.8177745E-02 -7.8691974E-02 ) Carbon : pin ( 0.4344607 6.8177745E-02 -7.8691974E-02 ) CH2 : le ( 0.1862833 ) pout ( 0.4344607 6.8177745E-02 -7.8691974E-02 ) CH2 : pin ( 0.4350191 6.8265378E-02 -7.8793123E-02 ) ################################################### ################################################### Initial : Vertex ( -0.2742369 0.1583307 -28.54901 ) Initial : le ( 0.000000 ) pout ( -0.1596125 -0.2879822 0.1328154 ) Initial : targ ( 0.000000 0.000000 0.1862833 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.945426 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.1596125 -0.2879822 0.1328154 ) CALL FROST function CALL targets function : targ ( 0.000000 0.000000 0.1862833 ) CALL CyInt function vertex ( -0.2742369 0.1583307 -28.54901 ) cdir ( -0.4495684 -0.8111376 0.3740911 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( -0.6129195 -0.4527403 -28.26719 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.000000 0.000000 0.1862833 ) Vertex -> A1 : left of Butanol a1 -> A1+A2 : left of Butanol and in Butanol Variable L and targ For the targets function Vertex ( -0.2742369 0.1583307 -28.54901 ) pout ( -0.1598139 -0.2883456 0.1329830 ) targ ( 0.000000 0.000000 0.1862833 ) Butanol : le ( 0.000000 ) pout ( -0.1598139 -0.2883456 0.1329830 ) Butanol : pin ( -0.1598139 -0.2883456 0.1329830 ) Carbon : le ( 0.000000 ) pout ( -0.1598139 -0.2883456 0.1329830 ) Carbon : pin ( -0.1598139 -0.2883456 0.1329830 ) CH2 : le ( 0.1862833 ) pout ( -0.1598139 -0.2883456 0.1329830 ) CH2 : pin ( -0.1600821 -0.2888294 0.1332062 ) ################################################### ################################################### Initial : Vertex ( -5.814855 3.357207 9.004349 ) Initial : le ( 0.000000 ) pout ( -3.1999651E-02 -7.2725266E-02 -5.0062448E-02 ) Initial : targ ( 0.000000 0.000000 0.1862833 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.945426 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -3.1999651E-02 -7.2725266E-02 -5.0062448E-02 ) CALL FROST function CALL targets function : targ ( 0.000000 0.000000 0.1862833 ) CALL CyInt function vertex ( -5.814855 3.357207 9.004349 ) cdir ( -0.3407461 -0.7744100 -0.5330865 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.000000 0.000000 0.1862833 ) Variable L and targ For the targets function Vertex ( -5.814855 3.357207 9.004349 ) pout ( -3.2562029E-02 -7.4003369E-02 -5.0942268E-02 ) targ ( 0.000000 0.000000 0.1862833 ) Butanol : le ( 0.000000 ) pout ( -3.2562029E-02 -7.4003369E-02 -5.0942268E-02 ) Butanol : pin ( -3.2562029E-02 -7.4003369E-02 -5.0942268E-02 ) Carbon : le ( 0.000000 ) pout ( -3.2562029E-02 -7.4003369E-02 -5.0942268E-02 ) Carbon : pin ( -3.2562029E-02 -7.4003369E-02 -5.0942268E-02 ) CH2 : le ( 0.1862833 ) pout ( -3.2562029E-02 -7.4003369E-02 -5.0942268E-02 ) CH2 : pin ( -3.3282418E-02 -7.5640589E-02 -5.2069295E-02 ) ################################################### ################################################### Initial : Vertex ( -1.744279 -1.007060 6.335862 ) Initial : le ( 0.000000 ) pout ( -0.1007413 0.3860363 -0.1546715 ) Initial : targ ( 0.000000 0.000000 0.1862833 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.945426 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.1007413 0.3860363 -0.1546715 ) CALL FROST function CALL targets function : targ ( 0.000000 0.000000 0.1862833 ) CALL CyInt function vertex ( -1.744279 -1.007060 6.335862 ) cdir ( -0.2354335 0.9021704 -0.3614688 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.000000 0.000000 0.1862833 ) Variable L and targ For the targets function Vertex ( -1.744279 -1.007060 6.335862 ) pout ( -0.1055571 0.4044901 -0.1620653 ) targ ( 0.000000 0.000000 0.1862833 ) Butanol : le ( 0.000000 ) pout ( -0.1055571 0.4044901 -0.1620653 ) Butanol : pin ( -0.1055571 0.4044901 -0.1620653 ) Carbon : le ( 0.000000 ) pout ( -0.1055571 0.4044901 -0.1620653 ) Carbon : pin ( -0.1055571 0.4044901 -0.1620653 ) CH2 : le ( 0.1862833 ) pout ( -0.1055571 0.4044901 -0.1620653 ) CH2 : pin ( -0.1066465 0.4086646 -0.1637379 ) ################################################### ################################################### Initial : Vertex ( 0.000000 -2.285577 -3.156554 ) Initial : le ( 0.000000 ) pout ( 0.1711016 3.5112850E-02 0.6566913 ) Initial : targ ( 0.000000 0.000000 0.1862833 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.488834 5.5329766E-02 0.1623931 0.4588560 0.000000 9.6848264E-02 0.9560570 0.000000 7.7542931E-02 1.279921 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 0.1711016 3.5112850E-02 0.6566913 ) CALL FROST function CALL targets function : targ ( 0.000000 0.000000 0.1862833 ) CALL CyInt function vertex ( 0.000000 -2.285577 -3.156554 ) cdir ( 0.2517965 5.1672757E-02 0.9663997 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.000000 0.000000 0.1862833 ) Variable L and targ For the targets function Vertex ( 0.000000 -2.285577 -3.156554 ) pout ( 0.1794057 3.6816977E-02 0.6885625 ) targ ( 0.000000 0.000000 0.1862833 ) Butanol : le ( 0.000000 ) pout ( 0.1794057 3.6816977E-02 0.6885625 ) Butanol : pin ( 0.1794057 3.6816977E-02 0.6885625 ) Carbon : le ( 0.000000 ) pout ( 0.1794057 3.6816977E-02 0.6885625 ) Carbon : pin ( 0.1794057 3.6816977E-02 0.6885625 ) CH2 : le ( 0.1862833 ) pout ( 0.1794057 3.6816977E-02 0.6885625 ) CH2 : pin ( 0.1798592 3.6910057E-02 0.6903033 ) ################################################### ################################################### Initial : Vertex ( -6.033452 3.483414 -0.7539713 ) Initial : le ( 0.000000 ) pout ( -0.1086887 -0.1020903 0.1308694 ) Initial : targ ( 0.000000 0.000000 0.1862833 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4.104587 0.000000 0.9681993 3.8544481E-08 0.000000 0.5130283 4.229120 0.000000 0.3141190 1.279921 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.1086887 -0.1020903 0.1308694 ) CALL FROST function CALL targets function : targ ( 0.000000 0.000000 0.1862833 ) CALL CyInt function vertex ( -6.033452 3.483414 -0.7539713 ) cdir ( -0.5478266 -0.5145687 0.6596248 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.000000 0.000000 0.1862833 ) Variable L and targ For the targets function Vertex ( -6.033452 3.483414 -0.7539713 ) pout ( -0.1089053 -0.1022938 0.1311302 ) targ ( 0.000000 0.000000 0.1862833 ) Butanol : le ( 0.000000 ) pout ( -0.1089053 -0.1022938 0.1311302 ) Butanol : pin ( -0.1089053 -0.1022938 0.1311302 ) Carbon : le ( 0.000000 ) pout ( -0.1089053 -0.1022938 0.1311302 ) Carbon : pin ( -0.1089053 -0.1022938 0.1311302 ) CH2 : le ( 0.1862833 ) pout ( -0.1089053 -0.1022938 0.1311302 ) CH2 : pin ( -0.1093427 -0.1027046 0.1316569 ) ################################################### ################################################### Initial : Vertex ( 1.140473 0.6584523 -3.545581 ) Initial : le ( 0.000000 ) pout ( 4.9727052E-02 -5.4045822E-02 0.3659904 ) Initial : targ ( 0.000000 0.000000 0.1862833 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.279921 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 4.9727052E-02 -5.4045822E-02 0.3659904 ) CALL FROST function CALL targets function : targ ( 0.000000 0.000000 0.1862833 ) CALL CyInt function vertex ( 1.140473 0.6584523 -3.545581 ) cdir ( 0.1332142 -0.1447838 0.9804548 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.000000 0.000000 0.1862833 ) Variable L and targ For the targets function Vertex ( 1.140473 0.6584523 -3.545581 ) pout ( 5.0667893E-02 -5.5068377E-02 0.3729150 ) targ ( 0.000000 0.000000 0.1862833 ) Butanol : le ( 0.000000 ) pout ( 5.0667893E-02 -5.5068377E-02 0.3729150 ) Butanol : pin ( 5.0667893E-02 -5.5068377E-02 0.3729150 ) Carbon : le ( 0.000000 ) pout ( 5.0667893E-02 -5.5068377E-02 0.3729150 ) Carbon : pin ( 5.0667893E-02 -5.5068377E-02 0.3729150 ) CH2 : le ( 0.1862833 ) pout ( 5.0667893E-02 -5.5068377E-02 0.3729150 ) CH2 : pin ( 5.0746210E-02 -5.5153497E-02 0.3734914 ) ################################################### ################################################### Initial : Vertex ( -4.1372655E-08 0.4732480 15.97482 ) Initial : le ( 0.000000 ) pout ( -0.1399419 3.5848126E-02 -0.1228480 ) Initial : targ ( 0.000000 0.000000 0.1862833 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7.650017 0.000000 0.5350432 4.2549352E-08 0.000000 0.3324586 3.655764 0.000000 0.3176354 1.279921 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.1399419 3.5848126E-02 -0.1228480 ) CALL FROST function CALL targets function : targ ( 0.000000 0.000000 0.1862833 ) CALL CyInt function vertex ( -4.1372655E-08 0.4732480 15.97482 ) cdir ( -0.7379639 0.1890400 -0.6478218 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( -0.4758617 0.5951468 15.55709 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.000000 0.000000 0.1862833 ) Vertex -> A6 a1 -> A6 d 0.4158062 d 0.6448304 x 0.6478217 targ 0.000000 0.000000 0.2666166 Variable L and targ For the targets function Vertex ( -4.1372655E-08 0.4732480 15.97482 ) pout ( -0.1414054 3.6223006E-02 -0.1241327 ) targ ( 0.000000 0.000000 0.2666166 ) Butanol : le ( 0.000000 ) pout ( -0.1414054 3.6223006E-02 -0.1241327 ) Butanol : pin ( -0.1414054 3.6223006E-02 -0.1241327 ) Carbon : le ( 0.000000 ) pout ( -0.1414054 3.6223006E-02 -0.1241327 ) Carbon : pin ( -0.1414054 3.6223006E-02 -0.1241327 ) CH2 : le ( 0.2666166 ) pout ( -0.1414054 3.6223006E-02 -0.1241327 ) CH2 : pin ( -0.1422748 3.6445722E-02 -0.1248960 ) ################################################### ################################################### Initial : Vertex ( -0.4297619 -0.2481232 1.174964 ) Initial : le ( 0.000000 ) pout ( -6.0856879E-02 0.2732520 8.9600444E-02 ) Initial : targ ( 0.000000 0.000000 0.2666166 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.959804 3.0873390E-02 7.4647874E-02 0.8575045 0.000000 7.5778753E-02 1.448219 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -6.0856879E-02 0.2732520 8.9600444E-02 ) CALL FROST function CALL targets function : targ ( 0.000000 0.000000 0.2666166 ) CALL CyInt function vertex ( -0.4297619 -0.2481232 1.174964 ) cdir ( -0.2070411 0.9296305 0.3048296 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( -0.5919008 0.4798931 1.413683 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.000000 0.000000 0.2666166 ) Vertex -> A2 : in Butanol a1 -> A2 : in Butanol Variable L and targ For the targets function Vertex ( -0.4297619 -0.2481232 1.174964 ) pout ( -6.1271627E-02 0.2751143 9.0211079E-02 ) targ ( 0.3915622 0.000000 0.2666166 ) Butanol : le ( 0.3915622 ) pout ( -6.1326720E-02 0.2753617 9.0292193E-02 ) Butanol : pin ( -6.1374489E-02 0.2755761 9.0362519E-02 ) Carbon : le ( 0.000000 ) pout ( -6.1374489E-02 0.2755761 9.0362519E-02 ) Carbon : pin ( -6.1374489E-02 0.2755761 9.0362519E-02 ) CH2 : le ( 0.2666166 ) pout ( -6.1374489E-02 0.2755761 9.0362519E-02 ) CH2 : pin ( -6.1561316E-02 0.2764150 9.0637587E-02 ) ################################################### ################################################### Initial : Vertex ( -0.4793870 0.2767742 6.049476 ) Initial : le ( 0.000000 ) pout ( 0.2033056 0.3828902 0.4422177 ) Initial : targ ( 0.3915622 0.000000 0.2666166 ) Initial : L ( 0.7831244 0.000000 8.3122686E-02 0.3085811 0.000000 7.3703863E-02 1.330781 0.000000 9.5213510E-02 1.0752519E-07 0.000000 5.9778359E-02 0.6805524 0.000000 6.0655493E-02 1.448219 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 0.2033056 0.3828902 0.4422177 ) CALL FROST function CALL targets function : targ ( 0.3915622 0.000000 0.2666166 ) CALL CyInt function vertex ( -0.4793870 0.2767742 6.049476 ) cdir ( 0.3282992 0.6182934 0.7140959 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( -0.2428396 0.7222693 6.563999 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.3915622 0.000000 0.2666166 ) Vertex -> A4 a1 -> A4 d 0.5191545 d 0.7205238 x 0.7140958 targ 0.3915622 0.1049299 0.2666166 Variable L and targ For the targets function Vertex ( -0.4793870 0.2767742 6.049476 ) pout ( 0.2037915 0.3838053 0.4432746 ) targ ( 0.3915622 0.1049299 0.2666166 ) Butanol : le ( 0.3915622 ) pout ( 0.2037915 0.3838053 0.4432746 ) Butanol : pin ( 0.2038594 0.3839331 0.4434223 ) Carbon : le ( 0.1049299 ) pout ( 0.2038594 0.3839331 0.4434223 ) Carbon : pin ( 0.2039871 0.3841736 0.4437000 ) CH2 : le ( 0.2666166 ) pout ( 0.2039871 0.3841736 0.4437000 ) CH2 : pin ( 0.2042536 0.3846756 0.4442798 ) ################################################### ################################################### Initial : Vertex ( 0.000000 -0.3268419 1.559222 ) Initial : le ( 0.000000 ) pout ( 0.3035043 -9.4861723E-02 5.8778543E-02 ) Initial : targ ( 0.3915622 0.1049299 0.2666166 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.1407716 2.8007416E-02 2.3755653E-09 3.204853 0.000000 8.1898496E-02 0.9309003 0.000000 8.2867593E-02 1.579037 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 0.3035043 -9.4861723E-02 5.8778543E-02 ) CALL FROST function CALL targets function : targ ( 0.3915622 0.1049299 0.2666166 ) CALL CyInt function vertex ( 0.000000 -0.3268419 1.559222 ) cdir ( 0.9385650 -0.2933530 0.1817684 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.5704950 -0.5051529 1.669707 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.3915622 0.1049299 0.2666166 ) Vertex -> A2 : in Butanol a1 -> A2 : in Butanol Variable L and targ For the targets function Vertex ( 0.000000 -0.3268419 1.559222 ) pout ( 0.3052765 -9.5415629E-02 5.9121750E-02 ) targ ( 0.3039187 0.1049299 0.2666166 ) Butanol : le ( 0.3039187 ) pout ( 0.3054811 -9.5479585E-02 5.9161380E-02 ) Butanol : pin ( 0.3056438 -9.5530435E-02 5.9192885E-02 ) Carbon : le ( 0.1049299 ) pout ( 0.3056438 -9.5530435E-02 5.9192885E-02 ) Carbon : pin ( 0.3060358 -9.5652983E-02 5.9268817E-02 ) CH2 : le ( 0.2666166 ) pout ( 0.3060358 -9.5652983E-02 5.9268817E-02 ) CH2 : pin ( 0.3068558 -9.5909260E-02 5.9427615E-02 ) ################################################### ################################################### Initial : Vertex ( -0.4317603 -0.2492770 16.39676 ) Initial : le ( 0.000000 ) pout ( -0.2931140 0.2604551 0.6357322 ) Initial : targ ( 0.3039187 0.1049299 0.2666166 ) Initial : L ( 0.6078375 0.000000 7.0239060E-02 0.2737162 0.000000 6.7283936E-02 1.256430 0.000000 9.1179848E-02 -4.6666958E-08 0.000000 5.7284072E-02 0.6537278 0.000000 5.8371287E-02 1.579037 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.2931140 0.2604551 0.6357322 ) CALL FROST function CALL targets function : targ ( 0.3039187 0.1049299 0.2666166 ) CALL CyInt function vertex ( -0.4317603 -0.2492770 16.39676 ) cdir ( -0.3924237 0.3486996 0.8511240 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( -0.7607810 4.3084078E-02 17.11037 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.3039187 0.1049299 0.2666166 ) Vertex -> A6 a1 -> A6 d 0.7029684 d 0.8384321 x 0.8511240 targ 0.3039187 0.1049299 0.2029317 Variable L and targ For the targets function Vertex ( -0.4317603 -0.2492770 16.39676 ) pout ( -0.2986976 0.2654165 0.6478423 ) targ ( 0.3039187 0.1049299 0.2029317 ) Butanol : le ( 0.3039187 ) pout ( -0.2986976 0.2654165 0.6478423 ) Butanol : pin ( -0.2987610 0.2654729 0.6479799 ) Carbon : le ( 0.1049299 ) pout ( -0.2987610 0.2654729 0.6479799 ) Carbon : pin ( -0.2989150 0.2656097 0.6483138 ) CH2 : le ( 0.2029317 ) pout ( -0.2989150 0.2656097 0.6483138 ) CH2 : pin ( -0.2991595 0.2658269 0.6488441 ) ################################################### ################################################### Initial : Vertex ( -1.699865 -0.9814175 -2.492158 ) Initial : le ( 0.000000 ) pout ( 0.2255332 -0.4204029 0.1892812 ) Initial : targ ( 0.3039187 0.1049299 0.2029317 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.887173 2.835516 -4.2717271E-08 1.579037 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 0.2255332 -0.4204029 0.1892812 ) CALL FROST function CALL targets function : targ ( 0.3039187 0.1049299 0.2029317 ) CALL CyInt function vertex ( -1.699865 -0.9814175 -2.492158 ) cdir ( 0.4394171 -0.8190909 0.3687856 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.3039187 0.1049299 0.2029317 ) Variable L and targ For the targets function Vertex ( -1.699865 -0.9814175 -2.492158 ) pout ( 0.2264381 -0.4220897 0.1900406 ) targ ( 0.3039187 0.1049299 0.2029317 ) Butanol : le ( 0.3039187 ) pout ( 0.2264381 -0.4220897 0.1900406 ) Butanol : pin ( 0.2268579 -0.4228722 0.1903930 ) Carbon : le ( 0.1049299 ) pout ( 0.2268579 -0.4228722 0.1903930 ) Carbon : pin ( 0.2278544 -0.4247296 0.1912293 ) CH2 : le ( 0.2029317 ) pout ( 0.2278544 -0.4247296 0.1912293 ) CH2 : pin ( 0.2294369 -0.4276796 0.1925575 ) ################################################### ################################################### Initial : Vertex ( 7.4096938E-08 -0.8475702 1.374368 ) Initial : le ( 0.000000 ) pout ( -5.5465691E-02 -1.0775473E-02 0.1678824 ) Initial : targ ( 0.3039187 0.1049299 0.2029317 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.4008880 0.000000 3.3101742E-08 -1.6709257E-09 0.000000 -2.0438824E-08 1.4394842E-10 0.000000 -1.1520076E-08 1.579037 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -5.5465691E-02 -1.0775473E-02 0.1678824 ) CALL FROST function CALL targets function : targ ( 0.3039187 0.1049299 0.2029317 ) CALL CyInt function vertex ( 7.4096938E-08 -0.8475702 1.374368 ) cdir ( -0.3131254 -6.0831740E-02 0.9477615 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.3039187 0.1049299 0.2029317 ) Variable L and targ For the targets function Vertex ( 7.4096938E-08 -0.8475702 1.374368 ) pout ( -5.7042588E-02 -1.1081821E-02 0.1726553 ) targ ( 0.3039187 0.1049299 0.2029317 ) Butanol : le ( 0.3039187 ) pout ( -5.7042588E-02 -1.1081821E-02 0.1726553 ) Butanol : pin ( -5.7119567E-02 -1.1096776E-02 0.1728883 ) Carbon : le ( 0.1049299 ) pout ( -5.7119567E-02 -1.1096776E-02 0.1728883 ) Carbon : pin ( -5.7303831E-02 -1.1132573E-02 0.1734460 ) CH2 : le ( 0.2029317 ) pout ( -5.7303831E-02 -1.1132573E-02 0.1734460 ) CH2 : pin ( -5.7596777E-02 -1.1189484E-02 0.1743327 ) ################################################### ################################################### Initial : Vertex ( -5.7745162E-08 0.6605276 5.904029 ) Initial : le ( 0.000000 ) pout ( -0.1281794 2.3248412E-02 -2.6596127E-02 ) Initial : targ ( 0.3039187 0.1049299 0.2029317 ) Initial : L ( 0.000000 0.000000 0.000000 1.926257 2.3935650E-02 -3.9376904E-08 3.088662 2.1102337E-02 -1.3577701E-07 1.640089 0.000000 0.1860319 2.097493 0.000000 0.1855856 1.579037 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.1281794 2.3248412E-02 -2.6596127E-02 ) CALL FROST function CALL targets function : targ ( 0.3039187 0.1049299 0.2029317 ) CALL CyInt function vertex ( -5.7745162E-08 0.6605276 5.904029 ) cdir ( -0.9640601 0.1748554 -0.2000342 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( -0.2754245 0.7104825 5.846881 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.3039187 0.1049299 0.2029317 ) Vertex -> A4 a1 -> A4 d 8.1620023E-02 d 0.2856922 x 0.2000334 targ 0.3039187 0.3745874 0.2029317 Variable L and targ For the targets function Vertex ( -5.7745162E-08 0.6605276 5.904029 ) pout ( -0.1311218 2.3782080E-02 -2.7206641E-02 ) targ ( 0.3039187 0.3745874 0.2029317 ) Butanol : le ( 0.3039187 ) pout ( -0.1311218 2.3782080E-02 -2.7206641E-02 ) Butanol : pin ( -0.1314558 2.3842664E-02 -2.7275950E-02 ) Carbon : le ( 0.3745874 ) pout ( -0.1314558 2.3842664E-02 -2.7275950E-02 ) Carbon : pin ( -0.1342546 2.4350300E-02 -2.7856683E-02 ) CH2 : le ( 0.2029317 ) pout ( -0.1342546 2.4350300E-02 -2.7856683E-02 ) CH2 : pin ( -0.1354826 2.4573022E-02 -2.8111476E-02 ) ################################################### ################################################### Initial : Vertex ( -0.8735293 0.5043322 0.6001350 ) Initial : le ( 0.000000 ) pout ( -8.0577172E-02 -0.2238236 -4.6429433E-02 ) Initial : targ ( 0.3039187 0.3745874 0.2029317 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.190826 0.000000 9.4256312E-02 -1.0528429E-07 0.000000 5.9111230E-02 0.6703141 0.000000 5.9565336E-02 1.130898 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -8.0577172E-02 -0.2238236 -4.6429433E-02 ) CALL FROST function CALL targets function : targ ( 0.3039187 0.3745874 0.2029317 ) CALL CyInt function vertex ( -0.8735293 0.5043322 0.6001350 ) cdir ( -0.3324491 -0.9234620 -0.1915608 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.3039187 0.3745874 0.2029317 ) Variable L and targ For the targets function Vertex ( -0.8735293 0.5043322 0.6001350 ) pout ( -8.1291884E-02 -0.2258089 -4.6841256E-02 ) targ ( 0.3039187 0.3745874 0.2029317 ) Butanol : le ( 0.3039187 ) pout ( -8.1291884E-02 -0.2258089 -4.6841256E-02 ) Butanol : pin ( -8.1357181E-02 -0.2259902 -4.6878882E-02 ) Carbon : le ( 0.3745874 ) pout ( -8.1357181E-02 -0.2259902 -4.6878882E-02 ) Carbon : pin ( -8.1916548E-02 -0.2275440 -4.7201198E-02 ) CH2 : le ( 0.2029317 ) pout ( -8.1916548E-02 -0.2275440 -4.7201198E-02 ) CH2 : pin ( -8.2165666E-02 -0.2282360 -4.7344744E-02 ) ################################################### ################################################### Initial : Vertex ( 0.8560036 -0.4942139 -2.918298 ) Initial : le ( 0.000000 ) pout ( 2.4613447E-02 5.5246882E-02 0.2198356 ) Initial : targ ( 0.3039187 0.3745874 0.2029317 ) Initial : L ( 0.000000 0.000000 0.000000 0.6140674 0.000000 0.1451578 1.599571 0.000000 9.9488959E-02 9.1632614E-08 0.000000 6.2164970E-02 14.39395 0.000000 -1.0274269E-06 1.130898 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 2.4613447E-02 5.5246882E-02 0.2198356 ) CALL FROST function CALL targets function : targ ( 0.3039187 0.3745874 0.2029317 ) CALL CyInt function vertex ( 0.8560036 -0.4942139 -2.918298 ) cdir ( 0.1079519 0.2423068 0.9641752 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.3039187 0.3745874 0.2029317 ) Variable L and targ For the targets function Vertex ( 0.8560036 -0.4942139 -2.918298 ) pout ( 3.6473222E-02 8.1867114E-02 0.3257615 ) targ ( 0.3039187 0.3745874 0.2029317 ) Butanol : le ( 0.3039187 ) pout ( 3.6473222E-02 8.1867114E-02 0.3257615 ) Butanol : pin ( 3.6769934E-02 8.2533114E-02 0.3284116 ) Carbon : le ( 0.3745874 ) pout ( 3.6769934E-02 8.2533114E-02 0.3284116 ) Carbon : pin ( 3.8904440E-02 8.7324187E-02 0.3474760 ) CH2 : le ( 0.2029317 ) pout ( 3.8904440E-02 8.7324187E-02 0.3474760 ) CH2 : pin ( 3.9785668E-02 8.9302175E-02 0.3553467 ) ################################################### ################################################### Initial : Vertex ( 0.000000 -6.6945821E-02 -0.5470914 ) Initial : le ( 0.000000 ) pout ( 9.4960280E-02 2.2961034E-02 -5.0956827E-02 ) Initial : targ ( 0.3039187 0.3745874 0.2029317 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8.170905 0.000000 0.3673719 4.4989793E-07 0.000000 0.2295816 2.572109 0.000000 0.2265120 1.130898 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 9.4960280E-02 2.2961034E-02 -5.0956827E-02 ) CALL FROST function CALL targets function : targ ( 0.3039187 0.3745874 0.2029317 ) CALL CyInt function vertex ( 0.000000 -6.6945821E-02 -0.5470914 ) cdir ( 0.8618071 0.2083817 -0.4624560 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.7532439 0.1151857 -0.9512911 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.3039187 0.3745874 0.2029317 ) Vertex -> A2 : in Butanol a1 -> A2 : in Butanol Variable L and targ For the targets function Vertex ( 0.000000 -6.6945821E-02 -0.5470914 ) pout ( 9.5592223E-02 2.3113837E-02 -5.1295940E-02 ) targ ( 0.4370142 0.3745874 0.2029317 ) Butanol : le ( 0.4370142 ) pout ( 9.5592223E-02 2.3113837E-02 -5.1295940E-02 ) Butanol : pin ( 9.6175097E-02 2.3254775E-02 -5.1608715E-02 ) Carbon : le ( 0.3745874 ) pout ( 9.6175097E-02 2.3254775E-02 -5.1608715E-02 ) Carbon : pin ( 9.9519335E-02 2.4063399E-02 -5.3403273E-02 ) CH2 : le ( 0.2029317 ) pout ( 9.9519335E-02 2.4063399E-02 -5.3403273E-02 ) CH2 : pin ( 0.1009606 2.4411904E-02 -5.4176703E-02 ) ################################################### ################################################### Initial : Vertex ( 0.000000 -0.1253012 -0.3058256 ) Initial : le ( 0.000000 ) pout ( 0.1993591 -7.8208417E-02 0.1356182 ) Initial : targ ( 0.4370142 0.3745874 0.2029317 ) Initial : L ( 4.525638 0.000000 -1.5742314E-08 -3.1585419E-08 0.000000 1.5909464E-07 3.6444810E-08 0.000000 1.0581413E-07 1.4225894E-07 0.000000 1.3288624E-08 -1.9756565E-07 0.000000 3.6871686E-08 1.130898 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 0.1993591 -7.8208417E-02 0.1356182 ) CALL FROST function CALL targets function : targ ( 0.4370142 0.3745874 0.2029317 ) CALL CyInt function vertex ( 0.000000 -0.1253012 -0.3058256 ) cdir ( 0.7864837 -0.3085370 0.5350218 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.6584070 -0.3835938 0.1420695 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.4370142 0.3745874 0.2029317 ) Vertex -> A2 : in Butanol a1 -> A2 : in Butanol Variable L and targ For the targets function Vertex ( 0.000000 -0.1253012 -0.3058256 ) pout ( 0.2011012 -7.8891858E-02 0.1368033 ) targ ( 0.4185764 0.3745874 0.2029317 ) Butanol : le ( 0.4185764 ) pout ( 0.2013052 -7.8971878E-02 0.1369420 ) Butanol : pin ( 0.2015126 -7.9053238E-02 0.1370831 ) Carbon : le ( 0.3745874 ) pout ( 0.2015126 -7.9053238E-02 0.1370831 ) Carbon : pin ( 0.2028034 -7.9559617E-02 0.1379612 ) CH2 : le ( 0.2029317 ) pout ( 0.2028034 -7.9559617E-02 0.1379612 ) CH2 : pin ( 0.2033784 -7.9785191E-02 0.1383524 ) ################################################### ################################################### Initial : Vertex ( -9.3718886E-02 -5.4108627E-02 -0.6074830 ) Initial : le ( 0.000000 ) pout ( 8.9304566E-02 -0.2511811 1.2966221E-03 ) Initial : targ ( 0.4185764 0.3745874 0.2029317 ) Initial : L ( 0.8371528 0.000000 7.5988665E-02 0.3029718 0.000000 7.5580202E-02 1.439244 0.000000 0.1053520 7.0953000E-08 0.000000 6.6216312E-02 0.7568249 0.000000 6.7656279E-02 1.130898 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 8.9304566E-02 -0.2511811 1.2966221E-03 ) CALL FROST function CALL targets function : targ ( 0.4185764 0.3745874 0.2029317 ) CALL CyInt function vertex ( -9.3718886E-02 -5.4108627E-02 -0.6074830 ) cdir ( 0.3349915 -0.9422086 4.8637753E-03 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.1524840 -0.7465873 -0.6039084 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.4185764 0.3745874 0.2029317 ) Vertex -> A2 : in Butanol a1 -> A2 : in Butanol Variable L and targ For the targets function Vertex ( -9.3718886E-02 -5.4108627E-02 -0.6074830 ) pout ( 8.9402325E-02 -0.2514561 1.2980415E-03 ) targ ( 0.3674763 0.3745874 0.2029317 ) Butanol : le ( 0.3674763 ) pout ( 8.9402564E-02 -0.2514568 1.2980450E-03 ) Butanol : pin ( 8.9478478E-02 -0.2516703 1.2991471E-03 ) Carbon : le ( 0.3745874 ) pout ( 8.9478478E-02 -0.2516703 1.2991471E-03 ) Carbon : pin ( 9.0017065E-02 -0.2531851 1.3069670E-03 ) CH2 : le ( 0.2029317 ) pout ( 9.0017065E-02 -0.2531851 1.3069670E-03 ) CH2 : pin ( 9.0257026E-02 -0.2538601 1.3104511E-03 ) ################################################### ################################################### Initial : Vertex ( -1.262138 -0.7286958 -0.7493150 ) Initial : le ( 0.000000 ) pout ( -2.5965068E-02 0.1666940 0.1276839 ) Initial : targ ( 0.3674763 0.3745874 0.2029317 ) Initial : L ( 417.8859 0.000000 2.0465037E-04 4.6772980E-03 0.000000 -1.7250754E-03 7.7996001E-04 0.000000 -1.0396350E-03 1.4983117E-05 0.000000 2.4981497E-04 -6.0202601E-05 0.000000 -4.7439913E-04 1.130898 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -2.5965068E-02 0.1666940 0.1276839 ) CALL FROST function CALL targets function : targ ( 0.3674763 0.3745874 0.2029317 ) CALL CyInt function vertex ( -1.262138 -0.7286958 -0.7493150 ) cdir ( -0.1227224 0.7878697 0.6034904 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.3674763 0.3745874 0.2029317 ) Variable L and targ For the targets function Vertex ( -1.262138 -0.7286958 -0.7493150 ) pout ( -2.6273044E-02 0.1686712 0.1291983 ) targ ( 0.3674763 0.3745874 0.2029317 ) Butanol : le ( 0.3674763 ) pout ( -2.6273044E-02 0.1686712 0.1291983 ) Butanol : pin ( -2.6304860E-02 0.1688755 0.1293548 ) Carbon : le ( 0.3745874 ) pout ( -2.6304860E-02 0.1688755 0.1293548 ) Carbon : pin ( -2.6529687E-02 0.1703188 0.1304604 ) CH2 : le ( 0.2029317 ) pout ( -2.6529687E-02 0.1703188 0.1304604 ) CH2 : pin ( -2.6629705E-02 0.1709609 0.1309522 ) ################################################### ################################################### Initial : Vertex ( -0.2845831 0.1643041 14.84048 ) Initial : le ( 0.000000 ) pout ( -0.2935222 -0.2816086 0.6653998 ) Initial : targ ( 0.3674763 0.3745874 0.2029317 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3.072521 0.000000 0.1352870 1.2321220E-08 0.000000 8.3895721E-02 0.9167855 0.000000 7.9306625E-02 1.130898 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.2935222 -0.2816086 0.6653998 ) CALL FROST function CALL targets function : targ ( 0.3674763 0.3745874 0.2029317 ) CALL CyInt function vertex ( -0.2845831 0.1643041 14.84048 ) cdir ( -0.3763676 -0.3610915 0.8532060 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( -0.7189670 -0.2524489 15.82521 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.3674763 0.3745874 0.2029317 ) Vertex -> A6 a1 -> A6 d 1.332058 d 1.154148 x 0.8532059 targ 0.3674763 0.3745874 0.2024365 Variable L and targ For the targets function Vertex ( -0.2845831 0.1643041 14.84048 ) pout ( -0.2998393 -0.2876694 0.6797205 ) targ ( 0.3674763 0.3745874 0.2024365 ) Butanol : le ( 0.3674763 ) pout ( -0.2998393 -0.2876694 0.6797205 ) Butanol : pin ( -0.3000325 -0.2878546 0.6801582 ) Carbon : le ( 0.3745874 ) pout ( -0.3000325 -0.2878546 0.6801582 ) Carbon : pin ( -0.3013896 -0.2891567 0.6832348 ) CH2 : le ( 0.2024365 ) pout ( -0.3013896 -0.2891567 0.6832348 ) CH2 : pin ( -0.3019941 -0.2897366 0.6846051 ) ################################################### ################################################### Initial : Vertex ( 3.677182 -2.123021 7.417989 ) Initial : le ( 0.000000 ) pout ( -0.1224853 -0.3345068 0.6847655 ) Initial : targ ( 0.3674763 0.3745874 0.2024365 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.300408 2.3441538E-02 1.0444462E-07 3.380308 1.219005 1.8725991E-07 1.130898 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.1224853 -0.3345068 0.6847655 ) CALL FROST function CALL targets function : targ ( 0.3674763 0.3745874 0.2024365 ) CALL CyInt function vertex ( 3.677182 -2.123021 7.417989 ) cdir ( -0.1586840 -0.4333655 0.8871379 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.3674763 0.3745874 0.2024365 ) Variable L and targ For the targets function Vertex ( 3.677182 -2.123021 7.417989 ) pout ( -0.1229261 -0.3357106 0.6872299 ) targ ( 0.3674763 0.3745874 0.2024365 ) Butanol : le ( 0.3674763 ) pout ( -0.1229261 -0.3357106 0.6872299 ) Butanol : pin ( -0.1230139 -0.3359505 0.6877209 ) Carbon : le ( 0.3745874 ) pout ( -0.1230139 -0.3359505 0.6877209 ) Carbon : pin ( -0.1236141 -0.3375894 0.6910759 ) CH2 : le ( 0.2024365 ) pout ( -0.1236141 -0.3375894 0.6910759 ) CH2 : pin ( -0.1238821 -0.3383214 0.6925744 ) ################################################### ################################################### Initial : Vertex ( 2.048515 -1.182710 -3.204263 ) Initial : le ( 0.000000 ) pout ( 0.2552814 0.2582431 4.9524888E-02 ) Initial : targ ( 0.3674763 0.3745874 0.2024365 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4.585854 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 0.2552814 0.2582431 4.9524888E-02 ) CALL FROST function CALL targets function : targ ( 0.3674763 0.3745874 0.2024365 ) CALL CyInt function vertex ( 2.048515 -1.182710 -3.204263 ) cdir ( 0.6965684 0.7046496 0.1351351 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.3674763 0.3745874 0.2024365 ) Variable L and targ For the targets function Vertex ( 2.048515 -1.182710 -3.204263 ) pout ( 0.2638572 0.2669184 5.1188603E-02 ) targ ( 0.3674763 0.3745874 0.2024365 ) Butanol : le ( 0.3674763 ) pout ( 0.2638572 0.2669184 5.1188603E-02 ) Butanol : pin ( 0.2655168 0.2685972 5.1510550E-02 ) Carbon : le ( 0.3745874 ) pout ( 0.2655168 0.2685972 5.1510550E-02 ) Carbon : pin ( 0.2762639 0.2794690 5.3595502E-02 ) CH2 : le ( 0.2024365 ) pout ( 0.2762639 0.2794690 5.3595502E-02 ) CH2 : pin ( 0.2808791 0.2841378 5.4490864E-02 ) ################################################### ################################################### Initial : Vertex ( 3.4450906E-08 -0.3940724 1.214766 ) Initial : le ( 0.000000 ) pout ( -0.3434864 -0.1075960 -4.2432990E-02 ) Initial : targ ( 0.3674763 0.3745874 0.2024365 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4.585854 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.3434864 -0.1075960 -4.2432990E-02 ) CALL FROST function CALL targets function : targ ( 0.3674763 0.3745874 0.2024365 ) CALL CyInt function vertex ( 3.4450906E-08 -0.3940724 1.214766 ) cdir ( -0.9477142 -0.2968683 -0.1170770 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( -0.5200279 -0.5569695 1.150523 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.3674763 0.3745874 0.2024365 ) Vertex -> A2 : in Butanol a1 -> A2 : in Butanol Variable L and targ For the targets function Vertex ( 3.4450906E-08 -0.3940724 1.214766 ) pout ( -0.3709058 -0.1161850 -4.5820277E-02 ) targ ( 0.2743591 0.3745874 0.2024365 ) Butanol : le ( 0.2743591 ) pout ( -0.3731807 -0.1168976 -4.6101306E-02 ) Butanol : pin ( -0.3748865 -0.1174320 -4.6312038E-02 ) Carbon : le ( 0.3745874 ) pout ( -0.3748865 -0.1174320 -4.6312038E-02 ) Carbon : pin ( -0.3883547 -0.1216508 -4.7975853E-02 ) CH2 : le ( 0.2024365 ) pout ( -0.3883547 -0.1216508 -4.7975853E-02 ) CH2 : pin ( -0.3940926 -0.1234482 -4.8684683E-02 ) ################################################### ################################################### Initial : Vertex ( 1.8684729E-07 -2.137284 -1.961612 ) Initial : le ( 0.000000 ) pout ( -0.5794683 1.7911609E-02 0.3949039 ) Initial : targ ( 0.2743591 0.3745874 0.2024365 ) Initial : L ( 0.5487182 0.000000 7.2626948E-02 0.2789297 0.000000 6.7952812E-02 1.254906 0.000000 9.0635195E-02 -9.1382319E-08 0.000000 5.6929257E-02 0.6491385 0.000000 5.7924993E-02 4.585854 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.5794683 1.7911609E-02 0.3949039 ) CALL FROST function CALL targets function : targ ( 0.2743591 0.3745874 0.2024365 ) CALL CyInt function vertex ( 1.8684729E-07 -2.137284 -1.961612 ) cdir ( -0.8260827 2.5534565E-02 0.5629700 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.2743591 0.3745874 0.2024365 ) Variable L and targ For the targets function Vertex ( 1.8684729E-07 -2.137284 -1.961612 ) pout ( -0.5803012 1.7937353E-02 0.3954715 ) targ ( 0.2743591 0.3745874 0.2024365 ) Butanol : le ( 0.2743591 ) pout ( -0.5803012 1.7937353E-02 0.3954715 ) Butanol : pin ( -0.5804213 1.7941065E-02 0.3955534 ) Carbon : le ( 0.3745874 ) pout ( -0.5804213 1.7941065E-02 0.3955534 ) Carbon : pin ( -0.5815730 1.7976666E-02 0.3963383 ) CH2 : le ( 0.2024365 ) pout ( -0.5815730 1.7976666E-02 0.3963383 ) CH2 : pin ( -0.5820842 1.7992469E-02 0.3966867 ) ################################################### ################################################### Initial : Vertex ( 0.000000 -2.387474 -2.310632 ) Initial : le ( 0.000000 ) pout ( 0.5341780 -0.1828421 -3.6062181E-03 ) Initial : targ ( 0.2743591 0.3745874 0.2024365 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.205016 0.000000 3.1958656E-08 -2.1783277E-09 0.000000 2.5134382E-08 -1.4213676E-08 0.000000 -2.7026596E-08 4.585854 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 0.5341780 -0.1828421 -3.6062181E-03 ) CALL FROST function CALL targets function : targ ( 0.2743591 0.3745874 0.2024365 ) CALL CyInt function vertex ( 0.000000 -2.387474 -2.310632 ) cdir ( 0.9460921 -0.3238349 -6.3870372E-03 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.2743591 0.3745874 0.2024365 ) Variable L and targ For the targets function Vertex ( 0.000000 -2.387474 -2.310632 ) pout ( 1.092610 -0.3739859 -7.3761721E-03 ) targ ( 0.2743591 0.3745874 0.2024365 ) Butanol : le ( 0.2743591 ) pout ( 1.092610 -0.3739859 -7.3761721E-03 ) Butanol : pin ( 1.092834 -0.3740628 -7.3776888E-03 ) Carbon : le ( 0.3745874 ) pout ( 1.092834 -0.3740628 -7.3776888E-03 ) Carbon : pin ( 1.094945 -0.3747853 -7.3919375E-03 ) CH2 : le ( 0.2024365 ) pout ( 1.094945 -0.3747853 -7.3919375E-03 ) CH2 : pin ( 1.095886 -0.3751075 -7.3982920E-03 ) ################################################### ################################################### Initial : Vertex ( -0.1425918 -8.2325451E-02 17.25115 ) Initial : le ( 0.000000 ) pout ( -0.1480786 0.1538856 8.6923532E-02 ) Initial : targ ( 0.2743591 0.3745874 0.2024365 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.4736054 0.000000 51.09790 3.6801549E-07 0.000000 -1.9904382E-03 -1.6505071E-03 0.000000 7.9663191E-04 4.585854 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.1480786 0.1538856 8.6923532E-02 ) CALL FROST function CALL targets function : targ ( 0.2743591 0.3745874 0.2024365 ) CALL CyInt function vertex ( -0.1425918 -8.2325451E-02 17.25115 ) cdir ( -0.6422210 0.6674061 0.3769897 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( -0.6317718 0.4260380 17.53830 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.2743591 0.3745874 0.2024365 ) Vertex -> A6 a1 -> A6 d 0.5801874 d 0.7617003 x 0.3769898 targ 0.2743591 0.3745874 0.4581557 Variable L and targ For the targets function Vertex ( -0.1425918 -8.2325451E-02 17.25115 ) pout ( -0.1491342 0.1549826 8.7543175E-02 ) targ ( 0.2743591 0.3745874 0.4581557 ) Butanol : le ( 0.2743591 ) pout ( -0.1491342 0.1549826 8.7543175E-02 ) Butanol : pin ( -0.1492518 0.1551048 8.7612167E-02 ) Carbon : le ( 0.3745874 ) pout ( -0.1492518 0.1551048 8.7612167E-02 ) Carbon : pin ( -0.1503661 0.1562628 8.8266291E-02 ) CH2 : le ( 0.4581557 ) pout ( -0.1503661 0.1562628 8.8266291E-02 ) CH2 : pin ( -0.1514847 0.1574253 8.8922910E-02 ) ################################################### ################################################### Initial : Vertex ( -1.038207 -0.5994091 15.54925 ) Initial : le ( 0.000000 ) pout ( 5.8911055E-02 -0.1964669 8.2824066E-02 ) Initial : targ ( 0.2743591 0.3745874 0.4581557 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3.342465 0.000000 6.1748907E-02 4.585854 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 5.8911055E-02 -0.1964669 8.2824066E-02 ) CALL FROST function CALL targets function : targ ( 0.2743591 0.3745874 0.4581557 ) CALL CyInt function vertex ( -1.038207 -0.5994091 15.54925 ) cdir ( 0.2663245 -0.8881854 0.3744302 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.2743591 0.3745874 0.4581557 ) Variable L and targ For the targets function Vertex ( -1.038207 -0.5994091 15.54925 ) pout ( 6.7956343E-02 -0.2266326 9.5540985E-02 ) targ ( 0.2743591 0.3745874 0.4581557 ) Butanol : le ( 0.2743591 ) pout ( 6.7956343E-02 -0.2266326 9.5540985E-02 ) Butanol : pin ( 6.9427662E-02 -0.2315394 9.7609535E-02 ) Carbon : le ( 0.3745874 ) pout ( 6.9427662E-02 -0.2315394 9.7609535E-02 ) Carbon : pin ( 7.8666560E-02 -0.2623509 0.1105987 ) CH2 : le ( 0.4581557 ) pout ( 7.8666560E-02 -0.2623509 0.1105987 ) CH2 : pin ( 8.5891977E-02 -0.2864475 0.1207570 ) ################################################### ################################################### Initial : Vertex ( 0.000000 -2.455590 -0.4979264 ) Initial : le ( 0.000000 ) pout ( 0.3275868 0.1098802 0.1716549 ) Initial : targ ( 0.2743591 0.3745874 0.4581557 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.070287 5.3415768E-02 2.0548994E-06 1.722008 0.000000 6.6257454E-02 1.218715 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 0.3275868 0.1098802 0.1716549 ) CALL FROST function CALL targets function : targ ( 0.2743591 0.3745874 0.4581557 ) CALL CyInt function vertex ( 0.000000 -2.455590 -0.4979264 ) cdir ( 0.8490804 0.2848013 0.4449166 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.2743591 0.3745874 0.4581557 ) Variable L and targ For the targets function Vertex ( 0.000000 -2.455590 -0.4979264 ) pout ( 0.3330561 0.1117148 0.1745208 ) targ ( 0.2743591 0.3745874 0.4581557 ) Butanol : le ( 0.2743591 ) pout ( 0.3330561 0.1117148 0.1745208 ) Butanol : pin ( 0.3331831 0.1117574 0.1745874 ) Carbon : le ( 0.3745874 ) pout ( 0.3331831 0.1117574 0.1745874 ) Carbon : pin ( 0.3343957 0.1121641 0.1752227 ) CH2 : le ( 0.4581557 ) pout ( 0.3343957 0.1121641 0.1752227 ) CH2 : pin ( 0.3356154 0.1125732 0.1758619 ) ################################################### ################################################### Initial : Vertex ( -0.7404341 -0.4274898 2.582911 ) Initial : le ( 0.000000 ) pout ( -0.3952907 0.4019042 0.4146360 ) Initial : targ ( 0.2743591 0.3745874 0.4581557 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.8049343 0.000000 0.8612998 3.8843460E-02 0.000000 0.1860175 1.332680 0.000000 9.4053254E-02 1.218715 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.3952907 0.4019042 0.4146360 ) CALL FROST function CALL targets function : targ ( 0.2743591 0.3745874 0.4581557 ) CALL CyInt function vertex ( -0.7404341 -0.4274898 2.582911 ) cdir ( -0.5648713 0.5743220 0.5925157 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.2743591 0.3745874 0.4581557 ) Variable L and targ For the targets function Vertex ( -0.7404341 -0.4274898 2.582911 ) pout ( -0.3993146 0.4059955 0.4188568 ) targ ( 0.2743591 0.3745874 0.4581557 ) Butanol : le ( 0.2743591 ) pout ( -0.3993146 0.4059955 0.4188568 ) Butanol : pin ( -0.3995817 0.4062671 0.4191370 ) Carbon : le ( 0.3745874 ) pout ( -0.3995817 0.4062671 0.4191370 ) Carbon : pin ( -0.4020640 0.4087909 0.4217407 ) CH2 : le ( 0.4581557 ) pout ( -0.4020640 0.4087909 0.4217407 ) CH2 : pin ( -0.4045517 0.4113202 0.4243502 ) ################################################### ################################################### Initial : Vertex ( 0.3463472 -0.1999636 -52.16634 ) Initial : le ( 0.000000 ) pout ( 3.3276107E-02 4.3016884E-02 0.1269090 ) Initial : targ ( 0.2743591 0.3745874 0.4581557 ) Initial : L ( 0.000000 0.000000 0.000000 0.5941423 0.000000 0.1182657 1.759481 0.000000 0.1175717 -1.1122918E-07 0.000000 7.3614612E-02 0.8301299 0.000000 7.3458485E-02 1.218715 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 3.3276107E-02 4.3016884E-02 0.1269090 ) CALL FROST function CALL targets function : targ ( 0.2743591 0.3745874 0.4581557 ) CALL CyInt function vertex ( 0.3463472 -0.1999636 -52.16634 ) cdir ( 0.2410069 0.3115559 0.9191564 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.7116809 0.2723128 -50.77303 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.2743591 0.3745874 0.4581557 ) Vertex -> A1 : left of Butanol a1 -> A1+A2 : left of Butanol and in Butanol Variable L and targ For the targets function Vertex ( 0.3463472 -0.1999636 -52.16634 ) pout ( 3.3410665E-02 4.3190829E-02 0.1274222 ) targ ( 0.000000 0.3745874 0.4581557 ) Butanol : le ( 0.000000 ) pout ( 3.3410665E-02 4.3190829E-02 0.1274222 ) Butanol : pin ( 3.3410665E-02 4.3190829E-02 0.1274222 ) Carbon : le ( 0.3745874 ) pout ( 3.3410665E-02 4.3190829E-02 0.1274222 ) Carbon : pin ( 3.4095462E-02 4.4076081E-02 0.1300339 ) CH2 : le ( 0.4581557 ) pout ( 3.4095462E-02 4.4076081E-02 0.1300339 ) CH2 : pin ( 3.4769543E-02 4.4947483E-02 0.1326047 ) ################################################### ################################################### Initial : Vertex ( 0.000000 0.2281229 -1.709717 ) Initial : le ( 0.000000 ) pout ( 0.3205855 0.1096739 0.2862947 ) Initial : targ ( 0.000000 0.3745874 0.4581557 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.218715 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 0.3205855 0.1096739 0.2862947 ) CALL FROST function CALL targets function : targ ( 0.000000 0.3745874 0.4581557 ) CALL CyInt function vertex ( 0.000000 0.2281229 -1.709717 ) cdir ( 0.7227141 0.2472442 0.6454105 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.6215835 0.4407698 -1.154620 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.000000 0.3745874 0.4581557 ) Vertex -> A2 : in Butanol a1 -> A2 : in Butanol Variable L and targ For the targets function Vertex ( 0.000000 0.2281229 -1.709717 ) pout ( 0.3308089 0.1131714 0.2954247 ) targ ( 0.4300342 0.3745874 0.4581557 ) Butanol : le ( 0.4300342 ) pout ( 0.3308089 0.1131714 0.2954247 ) Butanol : pin ( 0.3321468 0.1136291 0.2966194 ) Carbon : le ( 0.3745874 ) pout ( 0.3321468 0.1136291 0.2966194 ) Carbon : pin ( 0.3394821 0.1161386 0.3031701 ) CH2 : le ( 0.4581557 ) pout ( 0.3394821 0.1161386 0.3031701 ) CH2 : pin ( 0.3466263 0.1185826 0.3095501 ) ################################################### ################################################### Initial : Vertex ( 0.5342196 -0.3084317 -1.013598 ) Initial : le ( 0.000000 ) pout ( -8.8831417E-02 -0.1980985 -3.0831702E-02 ) Initial : targ ( 0.4300342 0.3745874 0.4581557 ) Initial : L ( 1.441383 0.000000 -9.9469784E-09 8.4880533E-08 0.000000 4.5187898E-09 1.533210 0.000000 0.1168600 6.4554825E-08 0.000000 7.3437221E-02 0.8388509 0.000000 7.4954420E-02 1.218715 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -8.8831417E-02 -0.1980985 -3.0831702E-02 ) CALL FROST function CALL targets function : targ ( 0.4300342 0.3745874 0.4581557 ) CALL CyInt function vertex ( 0.5342196 -0.3084317 -1.013598 ) cdir ( -0.4051011 -0.9033958 -0.1406029 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.3750962 -0.6632849 -1.068826 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.4300342 0.3745874 0.4581557 ) Vertex -> A2 : in Butanol a1 -> A2 : in Butanol Variable L and targ For the targets function Vertex ( 0.5342196 -0.3084317 -1.013598 ) pout ( -8.8972732E-02 -0.1984137 -3.0880751E-02 ) targ ( 0.1963996 0.3745874 0.4581557 ) Butanol : le ( 0.1963996 ) pout ( -8.8972777E-02 -0.1984138 -3.0880768E-02 ) Butanol : pin ( -8.9027897E-02 -0.1985367 -3.0899901E-02 ) Carbon : le ( 0.3745874 ) pout ( -8.9027897E-02 -0.1985367 -3.0899901E-02 ) Carbon : pin ( -8.9757092E-02 -0.2001628 -3.1152992E-02 ) CH2 : le ( 0.4581557 ) pout ( -8.9757092E-02 -0.2001628 -3.1152992E-02 ) CH2 : pin ( -9.0488486E-02 -0.2017939 -3.1406842E-02 ) ################################################### ################################################### Initial : Vertex ( 0.4415056 0.2549034 -1.821941 ) Initial : le ( 0.000000 ) pout ( -2.9161641E-02 7.8982241E-02 0.1804366 ) Initial : targ ( 0.1963996 0.3745874 0.4581557 ) Initial : L ( 11.56735 0.000000 3.9883193E-06 -1.0110240E-05 0.000000 6.5320828E-06 -3.6757488E-06 0.000000 7.9044338E-07 -2.4282407E-08 0.000000 2.3484799E-06 2.2442293E-07 0.000000 -1.6031436E-06 1.218715 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -2.9161641E-02 7.8982241E-02 0.1804366 ) CALL FROST function CALL targets function : targ ( 0.1963996 0.3745874 0.4581557 ) CALL CyInt function vertex ( 0.4415056 0.2549034 -1.821941 ) cdir ( -0.1464578 0.3966705 0.9062023 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.2729447 0.7114388 -0.7789763 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.1963996 0.3745874 0.4581557 ) Vertex -> A2 : in Butanol a1 -> A2 : in Butanol Variable L and targ For the targets function Vertex ( 0.4415056 0.2549034 -1.821941 ) pout ( -2.9922374E-02 8.1042640E-02 0.1851437 ) targ ( 0.5754592 0.3745874 0.4581557 ) Butanol : le ( 0.5754592 ) pout ( -2.9922374E-02 8.1042640E-02 0.1851437 ) Butanol : pin ( -2.9983990E-02 8.1209525E-02 0.1855249 ) Carbon : le ( 0.3745874 ) pout ( -2.9983990E-02 8.1209525E-02 0.1855249 ) Carbon : pin ( -3.0261703E-02 8.1961691E-02 0.1872433 ) CH2 : le ( 0.4581557 ) pout ( -3.0261703E-02 8.1961691E-02 0.1872433 ) CH2 : pin ( -3.0539900E-02 8.2715169E-02 0.1889646 ) ################################################### ################################################### Initial : Vertex ( -0.7546767 -0.4357128 -2.314926 ) Initial : le ( 0.000000 ) pout ( -0.2889969 0.3299879 0.2902139 ) Initial : targ ( 0.5754592 0.3745874 0.4581557 ) Initial : L ( 0.9027331 0.000000 -7.4366285E-10 1.152934 0.000000 0.1683905 3.015314 0.000000 0.2150085 1.6818004E-07 0.000000 0.1349687 1.535723 0.000000 0.1368169 1.218715 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.2889969 0.3299879 0.2902139 ) CALL FROST function CALL targets function : targ ( 0.5754592 0.3745874 0.4581557 ) CALL CyInt function vertex ( -0.7546767 -0.4357128 -2.314926 ) cdir ( -0.5494642 0.6273995 0.5517780 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.5754592 0.3745874 0.4581557 ) Variable L and targ For the targets function Vertex ( -0.7546767 -0.4357128 -2.314926 ) pout ( -0.2904597 0.3316581 0.2916828 ) targ ( 0.5754592 0.3745874 0.4581557 ) Butanol : le ( 0.5754592 ) pout ( -0.2904597 0.3316581 0.2916828 ) Butanol : pin ( -0.2914343 0.3327710 0.2926616 ) Carbon : le ( 0.3745874 ) pout ( -0.2914343 0.3327710 0.2926616 ) Carbon : pin ( -0.2956151 0.3375447 0.2968599 ) CH2 : le ( 0.4581557 ) pout ( -0.2956151 0.3375447 0.2968599 ) CH2 : pin ( -0.2997296 0.3422429 0.3009918 ) ################################################### ################################################### Initial : Vertex ( 1.7910910E-08 -0.2048770 -2.828561 ) Initial : le ( 0.000000 ) pout ( -0.1425281 -5.0035432E-02 7.7701822E-02 ) Initial : targ ( 0.5754592 0.3745874 0.4581557 ) Initial : L ( 0.000000 0.000000 0.000000 0.5891399 0.000000 1.2811799E-08 -5.0265282E-08 0.000000 1.1563320E-08 2.0902684E-08 0.000000 -1.5461520E-08 1.4719320E-08 0.000000 -7.9059248E-09 1.218715 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.1425281 -5.0035432E-02 7.7701822E-02 ) CALL FROST function CALL targets function : targ ( 0.5754592 0.3745874 0.4581557 ) CALL CyInt function vertex ( 1.7910910E-08 -0.2048770 -2.828561 ) cdir ( -0.8390487 -0.2945535 0.4574227 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( -0.6314300 -0.4265445 -2.484325 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.5754592 0.3745874 0.4581557 ) Vertex -> A1 : left of Butanol a1 -> A1+A2 : left of Butanol and in Butanol Variable L and targ For the targets function Vertex ( 1.7910910E-08 -0.2048770 -2.828561 ) pout ( -0.1428937 -5.0163761E-02 7.7901110E-02 ) targ ( 0.000000 0.3745874 0.4581557 ) Butanol : le ( 0.000000 ) pout ( -0.1428937 -5.0163761E-02 7.7901110E-02 ) Butanol : pin ( -0.1428937 -5.0163761E-02 7.7901110E-02 ) Carbon : le ( 0.3745874 ) pout ( -0.1428937 -5.0163761E-02 7.7901110E-02 ) Carbon : pin ( -0.1447709 -5.0822757E-02 7.8924492E-02 ) CH2 : le ( 0.4581557 ) pout ( -0.1447709 -5.0822757E-02 7.8924492E-02 ) CH2 : pin ( -0.1466410 -5.1479280E-02 7.9944029E-02 ) ################################################### ################################################### Initial : Vertex ( 1.389233 0.8020739 15.83474 ) Initial : le ( 0.000000 ) pout ( -0.2669104 0.2507097 0.2403346 ) Initial : targ ( 0.000000 0.3745874 0.4581557 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.218715 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.2669104 0.2507097 0.2403346 ) CALL FROST function CALL targets function : targ ( 0.000000 0.3745874 0.4581557 ) CALL CyInt function vertex ( 1.389233 0.8020739 15.83474 ) cdir ( -0.6093634 0.5723768 0.5486902 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.000000 0.3745874 0.4581557 ) Variable L and targ For the targets function Vertex ( 1.389233 0.8020739 15.83474 ) pout ( -0.2713379 0.2548684 0.2443213 ) targ ( 0.000000 0.3745874 0.4581557 ) Butanol : le ( 0.000000 ) pout ( -0.2713379 0.2548684 0.2443213 ) Butanol : pin ( -0.2713379 0.2548684 0.2443213 ) Carbon : le ( 0.3745874 ) pout ( -0.2713379 0.2548684 0.2443213 ) Carbon : pin ( -0.2780301 0.2611544 0.2503471 ) CH2 : le ( 0.4581557 ) pout ( -0.2780301 0.2611544 0.2503471 ) CH2 : pin ( -0.2844139 0.2671507 0.2560953 ) ################################################### ################################################### Initial : Vertex ( 0.000000 -0.7172660 16.41680 ) Initial : le ( 0.000000 ) pout ( 0.2958685 -0.1350494 9.2235617E-02 ) Initial : targ ( 0.000000 0.3745874 0.4581557 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.2100711 3.6451280E-02 -1.1659546E-09 3.583096 0.000000 7.8116521E-02 1.218715 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 0.2958685 -0.1350494 9.2235617E-02 ) CALL FROST function CALL targets function : targ ( 0.000000 0.3745874 0.4581557 ) CALL CyInt function vertex ( 0.000000 -0.7172660 16.41680 ) cdir ( 0.8751977 -0.3994848 0.2728388 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 8.7069914E-02 -0.7570091 16.44394 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.000000 0.3745874 0.4581557 ) Vertex -> A6 a1 -> A6 d 9.8974546E-03 d 9.9485949E-02 x 0.2728373 targ 0.000000 0.3745874 0.6330513 Variable L and targ For the targets function Vertex ( 0.000000 -0.7172660 16.41680 ) pout ( 0.3035718 -0.1385656 9.4637074E-02 ) targ ( 0.000000 0.3745874 0.6330513 ) Butanol : le ( 0.000000 ) pout ( 0.3035718 -0.1385656 9.4637074E-02 ) Butanol : pin ( 0.3035718 -0.1385656 9.4637074E-02 ) Carbon : le ( 0.3745874 ) pout ( 0.3035718 -0.1385656 9.4637074E-02 ) Carbon : pin ( 0.3201456 -0.1461308 9.9803895E-02 ) CH2 : le ( 0.6330513 ) pout ( 0.3201456 -0.1461308 9.9803895E-02 ) CH2 : pin ( 0.3403274 -0.1553428 0.1060955 ) ################################################### ################################################### Initial : Vertex ( -0.1321571 -7.6300986E-02 16.68599 ) Initial : le ( 0.000000 ) pout ( -0.1639257 0.4249288 -0.1184196 ) Initial : targ ( 0.000000 0.3745874 0.6330513 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.882437 0.000000 6.0673431E-02 1.151818 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.1639257 0.4249288 -0.1184196 ) CALL FROST function CALL targets function : targ ( 0.000000 0.3745874 0.6330513 ) CALL CyInt function vertex ( -0.1321571 -7.6300986E-02 16.68599 ) cdir ( -0.3483374 0.9029614 -0.2516381 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( -0.4094958 0.6426175 16.48564 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.000000 0.3745874 0.6330513 ) Vertex -> A6 a1 -> A6 d 0.6339005 d 0.7961787 x 0.2516392 targ 0.000000 0.3745874 0.6863794 Variable L and targ For the targets function Vertex ( -0.1321571 -7.6300986E-02 16.68599 ) pout ( -0.1652727 0.4284205 -0.1193926 ) targ ( 0.000000 0.3745874 0.6863794 ) Butanol : le ( 0.000000 ) pout ( -0.1652727 0.4284205 -0.1193926 ) Butanol : pin ( -0.1652727 0.4284205 -0.1193926 ) Carbon : le ( 0.3745874 ) pout ( -0.1652727 0.4284205 -0.1193926 ) Carbon : pin ( -0.1686069 0.4370634 -0.1218012 ) CH2 : le ( 0.6863794 ) pout ( -0.1686069 0.4370634 -0.1218012 ) CH2 : pin ( -0.1734064 0.4495047 -0.1252684 ) ################################################### ################################################### Initial : Vertex ( -0.5265486 -0.3040031 0.1902710 ) Initial : le ( 0.000000 ) pout ( -0.2676257 0.3438701 9.5104694E-02 ) Initial : targ ( 0.000000 0.3745874 0.6863794 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3.264517 0.000000 5.9086084E-02 1.135597 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.2676257 0.3438701 9.5104694E-02 ) CALL FROST function CALL targets function : targ ( 0.000000 0.3745874 0.6863794 ) CALL CyInt function vertex ( -0.5265486 -0.3040031 0.1902710 ) cdir ( -0.6000590 0.7710111 0.2132397 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( -0.7619986 -1.4751657E-03 0.2739416 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.000000 0.3745874 0.6863794 ) Vertex -> A2 : in Butanol a1 -> A2 : in Butanol Variable L and targ For the targets function Vertex ( -0.5265486 -0.3040031 0.1902710 ) pout ( -0.2686819 0.3452273 9.5480062E-02 ) targ ( 0.1961891 0.3745874 0.6863794 ) Butanol : le ( 0.1961891 ) pout ( -0.2688580 0.3454535 9.5542617E-02 ) Butanol : pin ( -0.2689210 0.3455345 9.5565006E-02 ) Carbon : le ( 0.3745874 ) pout ( -0.2689210 0.3455345 9.5565006E-02 ) Carbon : pin ( -0.2697630 0.3466164 9.5864236E-02 ) CH2 : le ( 0.6863794 ) pout ( -0.2697630 0.3466164 9.5864236E-02 ) CH2 : pin ( -0.2710317 0.3482465 9.6315078E-02 ) ################################################### ################################################### Initial : Vertex ( -0.2156979 -0.1245332 -0.4203028 ) Initial : le ( 0.000000 ) pout ( 6.5960661E-02 -0.1057260 -1.6653413E-02 ) Initial : targ ( 0.1961891 0.3745874 0.6863794 ) Initial : L ( 0.3923782 0.000000 0.1000359 0.3391108 0.000000 7.7355996E-02 1.336851 0.000000 9.4000980E-02 -9.5774688E-08 0.000000 5.8971424E-02 0.6695387 0.000000 5.9550453E-02 1.135597 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 6.5960661E-02 -0.1057260 -1.6653413E-02 ) CALL FROST function CALL targets function : targ ( 0.1961891 0.3745874 0.6863794 ) CALL CyInt function vertex ( -0.2156979 -0.1245332 -0.4203028 ) cdir ( 0.5246531 -0.8409476 -0.1324617 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.1700219 -0.7427897 -0.5176874 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.1961891 0.3745874 0.6863794 ) Vertex -> A2 : in Butanol a1 -> A2 : in Butanol Variable L and targ For the targets function Vertex ( -0.2156979 -0.1245332 -0.4203028 ) pout ( 6.6272758E-02 -0.1062262 -1.6732210E-02 ) targ ( 0.3675951 0.3745874 0.6863794 ) Butanol : le ( 0.3675951 ) pout ( 6.6273011E-02 -0.1062267 -1.6732275E-02 ) Butanol : pin ( 6.6516861E-02 -0.1066175 -1.6793841E-02 ) Carbon : le ( 0.3745874 ) pout ( 6.6516861E-02 -0.1066175 -1.6793841E-02 ) Carbon : pin ( 6.8200096E-02 -0.1093155 -1.7218815E-02 ) CH2 : le ( 0.6863794 ) pout ( 6.8200096E-02 -0.1093155 -1.7218815E-02 ) CH2 : pin ( 7.0640534E-02 -0.1132272 -1.7834963E-02 ) ################################################### ################################################### Initial : Vertex ( -0.2804123 0.1618962 -0.2365440 ) Initial : le ( 0.000000 ) pout ( 7.7994093E-02 0.1134053 0.1120789 ) Initial : targ ( 0.3675951 0.3745874 0.6863794 ) Initial : L ( 16.75727 0.000000 1.8082067E-06 3.0591043E-06 0.000000 -1.7831110E-06 -1.5929990E-06 0.000000 1.7793076E-06 1.8630867E-07 0.000000 -1.2474892E-06 9.1207772E-07 0.000000 -1.5573769E-06 1.135597 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 7.7994093E-02 0.1134053 0.1120789 ) CALL FROST function CALL targets function : targ ( 0.3675951 0.3745874 0.6863794 ) CALL CyInt function vertex ( -0.2804123 0.1618962 -0.2365440 ) cdir ( 0.4394084 0.6389105 0.6314377 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.1251863 0.7516465 0.3463084 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.3675951 0.3745874 0.6863794 ) Vertex -> A2 : in Butanol a1 -> A2 : in Butanol Variable L and targ For the targets function Vertex ( -0.2804123 0.1618962 -0.2365440 ) pout ( 7.9369590E-02 0.1154053 0.1140555 ) targ ( 0.4615280 0.3745874 0.6863794 ) Butanol : le ( 0.4615280 ) pout ( 7.9542145E-02 0.1156562 0.1143035 ) Butanol : pin ( 7.9707064E-02 0.1158960 0.1145405 ) Carbon : le ( 0.3745874 ) pout ( 7.9707064E-02 0.1158960 0.1145405 ) Carbon : pin ( 8.0631264E-02 0.1172398 0.1158686 ) CH2 : le ( 0.6863794 ) pout ( 8.0631264E-02 0.1172398 0.1158686 ) CH2 : pin ( 8.2010292E-02 0.1192450 0.1178503 ) ################################################### ################################################### Initial : Vertex ( 1.1220392E-07 -1.283463 2.518381 ) Initial : le ( 0.000000 ) pout ( -0.3326697 0.1200107 0.5204907 ) Initial : targ ( 0.4615280 0.3745874 0.6863794 ) Initial : L ( 0.9230561 0.000000 8.9653909E-02 0.3486280 0.000000 8.5583903E-02 1.595453 0.000000 0.1156979 -5.0653561E-09 0.000000 7.2685346E-02 0.8293796 0.000000 7.4047729E-02 1.135597 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.3326697 0.1200107 0.5204907 ) CALL FROST function CALL targets function : targ ( 0.4615280 0.3745874 0.6863794 ) CALL CyInt function vertex ( 1.1220392E-07 -1.283463 2.518381 ) cdir ( -0.5286587 0.1907138 0.8271326 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.4615280 0.3745874 0.6863794 ) Variable L and targ For the targets function Vertex ( 1.1220392E-07 -1.283463 2.518381 ) pout ( -0.3335841 0.1203406 0.5219214 ) targ ( 0.4615280 0.3745874 0.6863794 ) Butanol : le ( 0.4615280 ) pout ( -0.3335841 0.1203406 0.5219214 ) Butanol : pin ( -0.3337131 0.1203871 0.5221231 ) Carbon : le ( 0.3745874 ) pout ( -0.3337131 0.1203871 0.5221231 ) Carbon : pin ( -0.3344472 0.1206520 0.5232717 ) CH2 : le ( 0.6863794 ) pout ( -0.3344472 0.1206520 0.5232717 ) CH2 : pin ( -0.3355526 0.1210507 0.5250012 ) ################################################### ################################################### Initial : Vertex ( 0.000000 2.032164 1.959894 ) Initial : le ( 0.000000 ) pout ( 0.2581529 -8.1981041E-02 0.8921596 ) Initial : targ ( 0.4615280 0.3745874 0.6863794 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4.390614 2.4179874E-02 -1.9586118E-07 0.1427685 0.000000 0.1139355 1.260076 0.000000 0.1099318 1.135597 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 0.2581529 -8.1981041E-02 0.8921596 ) CALL FROST function CALL targets function : targ ( 0.4615280 0.3745874 0.6863794 ) CALL CyInt function vertex ( 0.000000 2.032164 1.959894 ) cdir ( 0.2768784 -8.7927647E-02 0.9568736 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.4615280 0.3745874 0.6863794 ) Variable L and targ For the targets function Vertex ( 0.000000 2.032164 1.959894 ) pout ( 0.2592401 -8.2326308E-02 0.8959169 ) targ ( 0.4615280 0.3745874 0.6863794 ) Butanol : le ( 0.4615280 ) pout ( 0.2592401 -8.2326308E-02 0.8959169 ) Butanol : pin ( 0.2593091 -8.2348213E-02 0.8961553 ) Carbon : le ( 0.3745874 ) pout ( 0.2593091 -8.2348213E-02 0.8961553 ) Carbon : pin ( 0.2597033 -8.2473390E-02 0.8975175 ) CH2 : le ( 0.6863794 ) pout ( 0.2597033 -8.2473390E-02 0.8975175 ) CH2 : pin ( 0.2602961 -8.2661651E-02 0.8995662 ) ################################################### ################################################### Initial : Vertex ( -1.308531 -0.7554804 -0.3169252 ) Initial : le ( 0.000000 ) pout ( 0.1186725 -0.1796080 -5.8011066E-02 ) Initial : targ ( 0.4615280 0.3745874 0.6863794 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4.378955 2.0901388E-02 -1.8448465E-07 2.852589 0.000000 0.3095066 3.060565 0.000000 0.2484774 1.135597 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( 0.1186725 -0.1796080 -5.8011066E-02 ) CALL FROST function CALL targets function : targ ( 0.4615280 0.3745874 0.6863794 ) CALL CyInt function vertex ( -1.308531 -0.7554804 -0.3169252 ) cdir ( 0.5322788 -0.8055914 -0.2601956 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.000000 0.000000 0.000000 ) a2( 0.000000 0.000000 0.000000 ) ierr( 0 ) : targ ( 0.4615280 0.3745874 0.6863794 ) Variable L and targ For the targets function Vertex ( -1.308531 -0.7554804 -0.3169252 ) pout ( 0.1188434 -0.1798666 -5.8094598E-02 ) targ ( 0.4615280 0.3745874 0.6863794 ) Butanol : le ( 0.4615280 ) pout ( 0.1188434 -0.1798666 -5.8094598E-02 ) Butanol : pin ( 0.1190115 -0.1801211 -5.8176789E-02 ) Carbon : le ( 0.3745874 ) pout ( 0.1190115 -0.1801211 -5.8176789E-02 ) Carbon : pin ( 0.1199585 -0.1815543 -5.8639694E-02 ) CH2 : le ( 0.6863794 ) pout ( 0.1199585 -0.1815543 -5.8639694E-02 ) CH2 : pin ( 0.1213799 -0.1837057 -5.9334565E-02 ) ################################################### ################################################### Initial : Vertex ( 0.5318526 0.3070652 -0.9526134 ) Initial : le ( 0.000000 ) pout ( -0.1947767 0.1995337 0.4591215 ) Initial : targ ( 0.4615280 0.3745874 0.6863794 ) Initial : L ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8.928186 0.000000 -8.3963039E-07 -1.7525390E-07 0.000000 3.7322795E-07 -3.6514203E-07 0.000000 8.6391282E-07 1.135597 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.1947767 0.1995337 0.4591215 ) CALL FROST function CALL targets function : targ ( 0.4615280 0.3745874 0.6863794 ) CALL CyInt function vertex ( 0.5318526 0.3070652 -0.9526134 ) cdir ( -0.3626025 0.3714583 0.8547153 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 9.3368821E-02 0.7562581 8.0966845E-02 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.4615280 0.3745874 0.6863794 ) Vertex -> A2 : in Butanol a1 -> A2 : in Butanol Variable L and targ For the targets function Vertex ( 0.5318526 0.3070652 -0.9526134 ) pout ( -0.2005967 0.2054959 0.4728404 ) targ ( 0.6046343 0.3745874 0.6863794 ) Butanol : le ( 0.6046343 ) pout ( -0.2015669 0.2064898 0.4751271 ) Butanol : pin ( -0.2021660 0.2071035 0.4765393 ) Carbon : le ( 0.3745874 ) pout ( -0.2021660 0.2071035 0.4765393 ) Carbon : pin ( -0.2046396 0.2096376 0.4823701 ) CH2 : le ( 0.6863794 ) pout ( -0.2046396 0.2096376 0.4823701 ) CH2 : pin ( -0.2082928 0.2133800 0.4909813 ) ################################################### ################################################### Initial : Vertex ( 0.5664352 -0.3270312 -2.930287 ) Initial : le ( 0.000000 ) pout ( -0.1007387 -0.1236530 0.5511367 ) Initial : targ ( 0.6046343 0.3745874 0.6863794 ) Initial : L ( 1.209269 0.000000 0.1852875 0.6329033 0.000000 0.1448802 2.511245 0.000000 0.1767800 1.0621098E-07 0.000000 0.1109083 1.259425 0.000000 0.1120315 1.135597 0.000000 ) Initial : st_offset ( 2.000000 ) Initial : nwrite ( 1 ) Initial FROST : pout ( -0.1007387 -0.1236530 0.5511367 ) CALL FROST function CALL targets function : targ ( 0.6046343 0.3745874 0.6863794 ) CALL CyInt function vertex ( 0.5664352 -0.3270312 -2.930287 ) cdir ( -0.1755792 -0.2155170 0.9605855 ) center ( 0.000000 0.000000 0.000000 ) dir ( 0.000000 0.000000 1.000000 ) RC ( 0.7620000 ) After CyInt : a1( 0.2450470 -0.7215233 -1.171988 ) a2( 0.000000 0.000000 0.000000 ) ierr( 1 ) : targ ( 0.6046343 0.3745874 0.6863794 ) Vertex -> A1 : left of Butanol a1 -> A1+A2 : left of Butanol and in Butanol Variable L and targ For the targets function Vertex ( 0.5664352 -0.3270312 -2.930287 ) pout ( -0.1055285 -0.1295323 0.5773413 ) targ ( 0.000000 0.3745874 0.6863794 ) Butanol : le ( 0.000000 ) pout ( -0.1055285 -0.1295323 0.5773413 ) Butanol : pin ( -0.1055285 -0.1295323 0.5773413 ) Carbon : le ( 0.3745874 ) pout ( -0.1055285 -0.1295323 0.5773413 ) Carbon : pin ( -0.1065650 -0.1308046 0.5830121 ) CH2 : le ( 0.6863794 ) pout ( -0.1065650 -0.1308046 0.5830121 ) CH2 : pin ( -0.1081005 -0.1326894 0.5914128 ) ################################################### Read 100 events from /cache/mss/clas/g9a/production/pass1/v1/BOS/cooked_056200.A05.B00 Wrote 0 events to DST_056200.A05.B00.root