******************************************************* Initiate the NMODE module of AMBER 8 ******************************************************* get vibrational modes ntrun maxcyc ibelly drms 4 10000 0 0.10E-05 rcut scnb scee dielc idiel 99.00000 2.00000 2.00000 1.00000 0 nsave dfpred bdwnhl smx emx alpha ndiag 20 0.01000 0.10000 0.08000 0.30000 0.80000 10 ipol = 0 i3bod = 0 nvect = 10 | New format PARM file being parsed. | Version = 1.000 Date = 08/14/12 Time = 13:20:59 PARM file has the title: Total memory required : 148978 real words Total memory required : 19446 integer words Maximum nonbond pairs 7749 Duplicated 0 dihedrals Duplicated 0 dihedrals Getting coordinates from file with title: Number of non-bonded pairs = 7202 Number of H-bonded pairs = 0 ***************** ***************** ***************** step = 0 F = -0.833974E+02 GRDMAX = 0.757304E+01 GNORM = 0.194946E+01 E-NONB E-ELE E-HBOND E-BOND 0.17117E+02 -0.36006E+03 0.00000E+00 0.38028E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12987E+03 0.88956E+02 0.11079E+02 0.25839E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 Coordinate origin is now the molecular center of mass b1 = -0.13962 b2 = -0.06515 tlamba = -0.23962 rms of step length = 0.1288782560 ene @step k-1 = -83.397361 ene @k = -87.279172 ***************** ***************** ***************** step = 1 F = -0.872792E+02 GRDMAX = 0.206666E+02 GNORM = 0.294264E+01 E-NONB E-ELE E-HBOND E-BOND 0.15669E+02 -0.36340E+03 0.00000E+00 0.47334E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12730E+03 0.88159E+02 0.11745E+02 0.28517E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.03691 b2 = 0.00174 tlamba = -0.13691 rms of step length = 0.0911840210 ene @step k-1 = -87.279172 ene @k = -92.818862 ***************** ***************** ***************** step = 2 F = -0.928189E+02 GRDMAX = 0.582706E+01 GNORM = 0.775679E+00 E-NONB E-ELE E-HBOND E-BOND 0.12153E+02 -0.36413E+03 0.00000E+00 0.25776E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12661E+03 0.87638E+02 0.12491E+02 0.29839E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00211 b2 = 0.00776 tlamba = -0.09789 rms of step length = 0.0809363357 ene @step k-1 = -92.818862 ene @k = -94.311692 ***************** ***************** ***************** step = 3 F = -0.943117E+02 GRDMAX = 0.142037E+02 GNORM = 0.103364E+01 E-NONB E-ELE E-HBOND E-BOND 0.13788E+02 -0.36734E+03 0.00000E+00 0.24375E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12666E+03 0.87206E+02 0.12748E+02 0.30192E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00245 b2 = 0.00413 tlamba = -0.09755 rms of step length = 0.0535612656 ene @step k-1 = -94.311692 ene @k = -95.757269 ***************** ***************** ***************** step = 4 F = -0.957573E+02 GRDMAX = 0.428468E+01 GNORM = 0.390403E+00 E-NONB E-ELE E-HBOND E-BOND 0.12325E+02 -0.36714E+03 0.00000E+00 0.21693E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12665E+03 0.86813E+02 0.13051E+02 0.30375E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00720 b2 = 0.00516 tlamba = -0.10720 rms of step length = 0.0524376575 ene @step k-1 = -95.757269 ene @k = -96.564589 ***************** ***************** ***************** step = 5 F = -0.965646E+02 GRDMAX = 0.133198E+02 GNORM = 0.933044E+00 E-NONB E-ELE E-HBOND E-BOND 0.11808E+02 -0.36735E+03 0.00000E+00 0.24226E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12653E+03 0.86134E+02 0.13215E+02 0.30679E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00601 b2 = 0.00410 tlamba = -0.10601 rms of step length = 0.0542838047 ene @step k-1 = -96.564589 ene @k = -97.651984 ***************** ***************** ***************** step = 6 F = -0.976520E+02 GRDMAX = 0.589194E+01 GNORM = 0.609507E+00 E-NONB E-ELE E-HBOND E-BOND 0.11539E+02 -0.36793E+03 0.00000E+00 0.22805E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12652E+03 0.85611E+02 0.13423E+02 0.30901E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00576 b2 = -0.00039 tlamba = -0.10576 rms of step length = 0.0690979082 ene @step k-1 = -97.651984 ene @k = -98.482379 ***************** ***************** ***************** step = 7 F = -0.984824E+02 GRDMAX = 0.345876E+02 GNORM = 0.239737E+01 E-NONB E-ELE E-HBOND E-BOND 0.10948E+02 -0.36862E+03 0.00000E+00 0.35889E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12608E+03 0.84738E+02 0.13506E+02 0.31280E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.01343 b2 = 0.00818 tlamba = -0.11343 rms of step length = 0.0639990416 ene @step k-1 = -98.482379 ene @k = -100.778382 ***************** ***************** ***************** step = 8 F = -0.100778E+03 GRDMAX = 0.113466E+02 GNORM = 0.124916E+01 E-NONB E-ELE E-HBOND E-BOND 0.10514E+02 -0.36966E+03 0.00000E+00 0.25439E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12615E+03 0.84509E+02 0.13863E+02 0.31296E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.04079 b2 = 0.00797 tlamba = -0.14079 rms of step length = 0.0779089432 ene @step k-1 = -100.778382 ene @k = -103.492611 ***************** ***************** ***************** step = 9 F = -0.103493E+03 GRDMAX = 0.124383E+02 GNORM = 0.129368E+01 E-NONB E-ELE E-HBOND E-BOND 0.10219E+02 -0.37184E+03 0.00000E+00 0.27335E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12602E+03 0.84103E+02 0.13944E+02 0.31320E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00849 b2 = 0.01397 tlamba = -0.09151 rms of step length = 0.0543474095 ene @step k-1 = -103.492611 ene @k = -104.597827 ***************** ***************** ***************** step = 10 F = -0.104598E+03 GRDMAX = 0.132083E+02 GNORM = 0.129444E+01 E-NONB E-ELE E-HBOND E-BOND 0.10407E+02 -0.37303E+03 0.00000E+00 0.24915E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12616E+03 0.83756E+02 0.14286E+02 0.31334E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00583 b2 = 0.01271 tlamba = -0.09417 rms of step length = 0.0358598105 ene @step k-1 = -104.597827 ene @k = -105.461984 ***************** ***************** ***************** step = 11 F = -0.105462E+03 GRDMAX = 0.202812E+01 GNORM = 0.241209E+00 E-NONB E-ELE E-HBOND E-BOND 0.10136E+02 -0.37302E+03 0.00000E+00 0.20568E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12620E+03 0.83528E+02 0.14303E+02 0.31341E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00462 b2 = 0.01085 tlamba = -0.09538 rms of step length = 0.0276854099 ene @step k-1 = -105.461984 ene @k = -105.700983 ***************** ***************** ***************** step = 12 F = -0.105701E+03 GRDMAX = 0.134605E+01 GNORM = 0.164577E+00 E-NONB E-ELE E-HBOND E-BOND 0.10087E+02 -0.37312E+03 0.00000E+00 0.20217E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12623E+03 0.83436E+02 0.14326E+02 0.31317E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00386 b2 = 0.01000 tlamba = -0.09614 rms of step length = 0.0216948863 ene @step k-1 = -105.700983 ene @k = -105.838071 ***************** ***************** ***************** step = 13 F = -0.105838E+03 GRDMAX = 0.453252E+00 GNORM = 0.796725E-01 E-NONB E-ELE E-HBOND E-BOND 0.10072E+02 -0.37316E+03 0.00000E+00 0.20065E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12627E+03 0.83371E+02 0.14313E+02 0.31293E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00236 b2 = 0.00860 tlamba = -0.09764 rms of step length = 0.0184961276 ene @step k-1 = -105.838071 ene @k = -105.928951 ***************** ***************** ***************** step = 14 F = -0.105929E+03 GRDMAX = 0.399957E+00 GNORM = 0.621045E-01 E-NONB E-ELE E-HBOND E-BOND 0.10065E+02 -0.37319E+03 0.00000E+00 0.20052E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12629E+03 0.83324E+02 0.14303E+02 0.31276E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00160 b2 = 0.00668 tlamba = -0.10160 rms of step length = 0.0154415072 ene @step k-1 = -105.928951 ene @k = -105.995138 ***************** ***************** ***************** step = 15 F = -0.105995E+03 GRDMAX = 0.220362E+00 GNORM = 0.374840E-01 E-NONB E-ELE E-HBOND E-BOND 0.10052E+02 -0.37321E+03 0.00000E+00 0.20048E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12631E+03 0.83284E+02 0.14294E+02 0.31266E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00801 b2 = 0.00544 tlamba = -0.10801 rms of step length = 0.0132171800 ene @step k-1 = -105.995138 ene @k = -106.045694 ***************** ***************** ***************** step = 16 F = -0.106046E+03 GRDMAX = 0.187536E+00 GNORM = 0.308829E-01 E-NONB E-ELE E-HBOND E-BOND 0.10037E+02 -0.37321E+03 0.00000E+00 0.20063E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12633E+03 0.83250E+02 0.14288E+02 0.31261E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.01453 b2 = 0.00492 tlamba = -0.11453 rms of step length = 0.0113974632 ene @step k-1 = -106.045694 ene @k = -106.085944 ***************** ***************** ***************** step = 17 F = -0.106086E+03 GRDMAX = 0.158226E+00 GNORM = 0.238532E-01 E-NONB E-ELE E-HBOND E-BOND 0.10019E+02 -0.37322E+03 0.00000E+00 0.20084E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12634E+03 0.83221E+02 0.14284E+02 0.31258E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.02095 b2 = 0.00457 tlamba = -0.12095 rms of step length = 0.0100372913 ene @step k-1 = -106.085944 ene @k = -106.118968 ***************** ***************** ***************** step = 18 F = -0.106119E+03 GRDMAX = 0.133474E+00 GNORM = 0.202029E-01 E-NONB E-ELE E-HBOND E-BOND 0.10001E+02 -0.37322E+03 0.00000E+00 0.20112E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12636E+03 0.83194E+02 0.14281E+02 0.31257E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.02774 b2 = 0.00432 tlamba = -0.12774 rms of step length = 0.0089229253 ene @step k-1 = -106.118968 ene @k = -106.146615 ***************** ***************** ***************** step = 19 F = -0.106147E+03 GRDMAX = 0.111733E+00 GNORM = 0.174965E-01 E-NONB E-ELE E-HBOND E-BOND 0.99838E+01 -0.37322E+03 0.00000E+00 0.20148E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12637E+03 0.83170E+02 0.14279E+02 0.31256E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.03563 b2 = 0.00411 tlamba = -0.13563 rms of step length = 0.0080013375 ene @step k-1 = -106.146615 ene @k = -106.170137 ***************** ***************** ***************** step = 20 F = -0.106170E+03 GRDMAX = 0.927909E-01 GNORM = 0.160979E-01 E-NONB E-ELE E-HBOND E-BOND 0.99696E+01 -0.37322E+03 0.00000E+00 0.20196E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12638E+03 0.83149E+02 0.14277E+02 0.31255E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 in savec point = 3 b1 = -0.04543 b2 = 0.00393 tlamba = -0.14543 rms of step length = 0.0072626212 ene @step k-1 = -106.170137 ene @k = -106.190581 ***************** ***************** ***************** step = 21 F = -0.106191E+03 GRDMAX = 0.153247E+00 GNORM = 0.179648E-01 E-NONB E-ELE E-HBOND E-BOND 0.99610E+01 -0.37323E+03 0.00000E+00 0.20270E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12639E+03 0.83130E+02 0.14276E+02 0.31254E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.05782 b2 = 0.00377 tlamba = -0.15782 rms of step length = 0.0068594978 ene @step k-1 = -106.190581 ene @k = -106.209432 ***************** ***************** ***************** step = 22 F = -0.106209E+03 GRDMAX = 0.406378E+00 GNORM = 0.333127E-01 E-NONB E-ELE E-HBOND E-BOND 0.99652E+01 -0.37326E+03 0.00000E+00 0.20401E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12641E+03 0.83113E+02 0.14276E+02 0.31250E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.07127 b2 = 0.00364 tlamba = -0.17127 rms of step length = 0.0074522291 ene @step k-1 = -106.209432 ene @k = -106.230829 ***************** ***************** ***************** step = 23 F = -0.106231E+03 GRDMAX = 0.132033E+01 GNORM = 0.100491E+00 E-NONB E-ELE E-HBOND E-BOND 0.10004E+02 -0.37334E+03 0.00000E+00 0.20696E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12642E+03 0.83096E+02 0.14275E+02 0.31242E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.07115 b2 = 0.00355 tlamba = -0.17115 rms of step length = 0.0110056765 ene @step k-1 = -106.230829 ene @k = -106.270002 ***************** ***************** ***************** step = 24 F = -0.106270E+03 GRDMAX = 0.483795E+01 GNORM = 0.362465E+00 E-NONB E-ELE E-HBOND E-BOND 0.10154E+02 -0.37360E+03 0.00000E+00 0.21585E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12645E+03 0.83076E+02 0.14273E+02 0.31223E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.01060 b2 = 0.00357 tlamba = -0.11060 rms of step length = 0.0195024448 ene @step k-1 = -106.270002 ene @k = -106.370883 ***************** ***************** ***************** step = 25 F = -0.106371E+03 GRDMAX = 0.106039E+02 GNORM = 0.778116E+00 E-NONB E-ELE E-HBOND E-BOND 0.10606E+02 -0.37433E+03 0.00000E+00 0.23783E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12649E+03 0.83037E+02 0.14261E+02 0.31181E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00357 b2 = 0.00869 tlamba = -0.09643 rms of step length = 0.0129211094 ene @step k-1 = -106.370883 ene @k = -106.485917 ***************** ***************** ***************** step = 26 F = -0.106486E+03 GRDMAX = 0.200435E+01 GNORM = 0.147696E+00 E-NONB E-ELE E-HBOND E-BOND 0.10743E+02 -0.37452E+03 0.00000E+00 0.23656E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12650E+03 0.83003E+02 0.14256E+02 0.31162E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00308 b2 = 0.00847 tlamba = -0.09692 rms of step length = 0.0114627517 ene @step k-1 = -106.485917 ene @k = -106.536986 ***************** ***************** ***************** step = 27 F = -0.106537E+03 GRDMAX = 0.416405E+01 GNORM = 0.296304E+00 E-NONB E-ELE E-HBOND E-BOND 0.10951E+02 -0.37490E+03 0.00000E+00 0.25003E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12653E+03 0.82982E+02 0.14249E+02 0.31148E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00282 b2 = 0.00840 tlamba = -0.09718 rms of step length = 0.0077636972 ene @step k-1 = -106.536986 ene @k = -106.563764 ***************** ***************** ***************** step = 28 F = -0.106564E+03 GRDMAX = 0.100165E+00 GNORM = 0.131996E-01 E-NONB E-ELE E-HBOND E-BOND 0.10937E+02 -0.37488E+03 0.00000E+00 0.24843E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12654E+03 0.82969E+02 0.14246E+02 0.31140E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00256 b2 = 0.00829 tlamba = -0.09744 rms of step length = 0.0070811813 ene @step k-1 = -106.563764 ene @k = -106.580728 ***************** ***************** ***************** step = 29 F = -0.106581E+03 GRDMAX = 0.697594E-01 GNORM = 0.112127E-01 E-NONB E-ELE E-HBOND E-BOND 0.10934E+02 -0.37492E+03 0.00000E+00 0.24985E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12656E+03 0.82960E+02 0.14245E+02 0.31137E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00241 b2 = 0.00826 tlamba = -0.09759 rms of step length = 0.0066802925 ene @step k-1 = -106.580728 ene @k = -106.595667 ***************** ***************** ***************** step = 30 F = -0.106596E+03 GRDMAX = 0.518715E-01 GNORM = 0.956997E-02 E-NONB E-ELE E-HBOND E-BOND 0.10911E+02 -0.37492E+03 0.00000E+00 0.25031E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12658E+03 0.82953E+02 0.14246E+02 0.31137E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00228 b2 = 0.00824 tlamba = -0.09772 rms of step length = 0.0064389930 ene @step k-1 = -106.595667 ene @k = -106.609489 ***************** ***************** ***************** step = 31 F = -0.106609E+03 GRDMAX = 0.497485E-01 GNORM = 0.916908E-02 E-NONB E-ELE E-HBOND E-BOND 0.10885E+02 -0.37493E+03 0.00000E+00 0.25062E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12660E+03 0.82947E+02 0.14247E+02 0.31138E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00214 b2 = 0.00823 tlamba = -0.09786 rms of step length = 0.0062551379 ene @step k-1 = -106.609489 ene @k = -106.622475 ***************** ***************** ***************** step = 32 F = -0.106622E+03 GRDMAX = 0.478842E-01 GNORM = 0.885269E-02 E-NONB E-ELE E-HBOND E-BOND 0.10857E+02 -0.37493E+03 0.00000E+00 0.25083E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12662E+03 0.82942E+02 0.14249E+02 0.31141E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00201 b2 = 0.00822 tlamba = -0.09799 rms of step length = 0.0061028427 ene @step k-1 = -106.622475 ene @k = -106.634773 ***************** ***************** ***************** step = 33 F = -0.106635E+03 GRDMAX = 0.462599E-01 GNORM = 0.858579E-02 E-NONB E-ELE E-HBOND E-BOND 0.10827E+02 -0.37494E+03 0.00000E+00 0.25101E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12663E+03 0.82937E+02 0.14251E+02 0.31144E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00189 b2 = 0.00822 tlamba = -0.09811 rms of step length = 0.0059710262 ene @step k-1 = -106.634773 ene @k = -106.646483 ***************** ***************** ***************** step = 34 F = -0.106646E+03 GRDMAX = 0.451985E-01 GNORM = 0.835504E-02 E-NONB E-ELE E-HBOND E-BOND 0.10796E+02 -0.37494E+03 0.00000E+00 0.25115E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12665E+03 0.82933E+02 0.14254E+02 0.31147E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00176 b2 = 0.00822 tlamba = -0.09824 rms of step length = 0.0058542700 ene @step k-1 = -106.646483 ene @k = -106.657683 ***************** ***************** ***************** step = 35 F = -0.106658E+03 GRDMAX = 0.445037E-01 GNORM = 0.815336E-02 E-NONB E-ELE E-HBOND E-BOND 0.10765E+02 -0.37494E+03 0.00000E+00 0.25129E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12667E+03 0.82929E+02 0.14256E+02 0.31150E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00163 b2 = 0.00822 tlamba = -0.09837 rms of step length = 0.0057496196 ene @step k-1 = -106.657683 ene @k = -106.668438 ***************** ***************** ***************** step = 36 F = -0.106668E+03 GRDMAX = 0.438700E-01 GNORM = 0.797603E-02 E-NONB E-ELE E-HBOND E-BOND 0.10733E+02 -0.37494E+03 0.00000E+00 0.25142E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12669E+03 0.82926E+02 0.14258E+02 0.31153E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00151 b2 = 0.00822 tlamba = -0.09849 rms of step length = 0.0056553127 ene @step k-1 = -106.668438 ene @k = -106.678801 ***************** ***************** ***************** step = 37 F = -0.106679E+03 GRDMAX = 0.432911E-01 GNORM = 0.781956E-02 E-NONB E-ELE E-HBOND E-BOND 0.10701E+02 -0.37494E+03 0.00000E+00 0.25154E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12670E+03 0.82923E+02 0.14260E+02 0.31156E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00138 b2 = 0.00822 tlamba = -0.09862 rms of step length = 0.0055702076 ene @step k-1 = -106.678801 ene @k = -106.688818 ***************** ***************** ***************** step = 38 F = -0.106689E+03 GRDMAX = 0.427626E-01 GNORM = 0.768131E-02 E-NONB E-ELE E-HBOND E-BOND 0.10668E+02 -0.37494E+03 0.00000E+00 0.25166E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12672E+03 0.82921E+02 0.14262E+02 0.31159E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00126 b2 = 0.00822 tlamba = -0.09874 rms of step length = 0.0054935057 ene @step k-1 = -106.688818 ene @k = -106.698532 ***************** ***************** ***************** step = 39 F = -0.106699E+03 GRDMAX = 0.422812E-01 GNORM = 0.755919E-02 E-NONB E-ELE E-HBOND E-BOND 0.10635E+02 -0.37493E+03 0.00000E+00 0.25177E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12674E+03 0.82919E+02 0.14264E+02 0.31162E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00114 b2 = 0.00823 tlamba = -0.09886 rms of step length = 0.0054246072 ene @step k-1 = -106.698532 ene @k = -106.707978 ***************** ***************** ***************** step = 40 F = -0.106708E+03 GRDMAX = 0.418436E-01 GNORM = 0.745156E-02 E-NONB E-ELE E-HBOND E-BOND 0.10602E+02 -0.37493E+03 0.00000E+00 0.25189E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12675E+03 0.82917E+02 0.14266E+02 0.31165E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 in savec point = 3 b1 = 0.00103 b2 = 0.00823 tlamba = -0.09897 rms of step length = 0.0053630310 ene @step k-1 = -106.707978 ene @k = -106.717189 ***************** ***************** ***************** step = 41 F = -0.106717E+03 GRDMAX = 0.414473E-01 GNORM = 0.735708E-02 E-NONB E-ELE E-HBOND E-BOND 0.10568E+02 -0.37492E+03 0.00000E+00 0.25200E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12677E+03 0.82915E+02 0.14268E+02 0.31168E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00092 b2 = 0.00823 tlamba = -0.09908 rms of step length = 0.0053083690 ene @step k-1 = -106.717189 ene @k = -106.726195 ***************** ***************** ***************** step = 42 F = -0.106726E+03 GRDMAX = 0.410896E-01 GNORM = 0.727463E-02 E-NONB E-ELE E-HBOND E-BOND 0.10533E+02 -0.37492E+03 0.00000E+00 0.25212E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12678E+03 0.82914E+02 0.14270E+02 0.31171E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00081 b2 = 0.00824 tlamba = -0.09919 rms of step length = 0.0052602571 ene @step k-1 = -106.726195 ene @k = -106.735024 ***************** ***************** ***************** step = 43 F = -0.106735E+03 GRDMAX = 0.407679E-01 GNORM = 0.720326E-02 E-NONB E-ELE E-HBOND E-BOND 0.10498E+02 -0.37491E+03 0.00000E+00 0.25223E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12680E+03 0.82912E+02 0.14272E+02 0.31174E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00070 b2 = 0.00824 tlamba = -0.09930 rms of step length = 0.0052183582 ene @step k-1 = -106.735024 ene @k = -106.743699 ***************** ***************** ***************** step = 44 F = -0.106744E+03 GRDMAX = 0.404797E-01 GNORM = 0.714214E-02 E-NONB E-ELE E-HBOND E-BOND 0.10463E+02 -0.37491E+03 0.00000E+00 0.25235E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12682E+03 0.82911E+02 0.14274E+02 0.31177E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00060 b2 = 0.00824 tlamba = -0.09940 rms of step length = 0.0051823502 ene @step k-1 = -106.743699 ene @k = -106.752245 ***************** ***************** ***************** step = 45 F = -0.106752E+03 GRDMAX = 0.402227E-01 GNORM = 0.709055E-02 E-NONB E-ELE E-HBOND E-BOND 0.10427E+02 -0.37490E+03 0.00000E+00 0.25247E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12683E+03 0.82910E+02 0.14276E+02 0.31179E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00051 b2 = 0.00825 tlamba = -0.09949 rms of step length = 0.0051519178 ene @step k-1 = -106.752245 ene @k = -106.760681 ***************** ***************** ***************** step = 46 F = -0.106761E+03 GRDMAX = 0.399943E-01 GNORM = 0.704780E-02 E-NONB E-ELE E-HBOND E-BOND 0.10390E+02 -0.37490E+03 0.00000E+00 0.25259E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12685E+03 0.82910E+02 0.14278E+02 0.31182E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00042 b2 = 0.00825 tlamba = -0.09958 rms of step length = 0.0051267475 ene @step k-1 = -106.760681 ene @k = -106.769028 ***************** ***************** ***************** step = 47 F = -0.106769E+03 GRDMAX = 0.397919E-01 GNORM = 0.701327E-02 E-NONB E-ELE E-HBOND E-BOND 0.10353E+02 -0.37489E+03 0.00000E+00 0.25271E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12686E+03 0.82909E+02 0.14280E+02 0.31185E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00033 b2 = 0.00826 tlamba = -0.09967 rms of step length = 0.0051065227 ene @step k-1 = -106.769028 ene @k = -106.777303 ***************** ***************** ***************** step = 48 F = -0.106777E+03 GRDMAX = 0.396129E-01 GNORM = 0.698638E-02 E-NONB E-ELE E-HBOND E-BOND 0.10315E+02 -0.37488E+03 0.00000E+00 0.25283E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12688E+03 0.82909E+02 0.14282E+02 0.31188E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00025 b2 = 0.00826 tlamba = -0.09975 rms of step length = 0.0050909200 ene @step k-1 = -106.777303 ene @k = -106.785523 ***************** ***************** ***************** step = 49 F = -0.106786E+03 GRDMAX = 0.394548E-01 GNORM = 0.696656E-02 E-NONB E-ELE E-HBOND E-BOND 0.10276E+02 -0.37487E+03 0.00000E+00 0.25296E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12690E+03 0.82909E+02 0.14285E+02 0.31190E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00017 b2 = 0.00827 tlamba = -0.09983 rms of step length = 0.0050796066 ene @step k-1 = -106.785523 ene @k = -106.793702 ***************** ***************** ***************** step = 50 F = -0.106794E+03 GRDMAX = 0.393147E-01 GNORM = 0.695325E-02 E-NONB E-ELE E-HBOND E-BOND 0.10237E+02 -0.37486E+03 0.00000E+00 0.25309E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12691E+03 0.82909E+02 0.14287E+02 0.31193E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00010 b2 = 0.00827 tlamba = -0.09990 rms of step length = 0.0050722364 ene @step k-1 = -106.793702 ene @k = -106.801854 ***************** ***************** ***************** step = 51 F = -0.106802E+03 GRDMAX = 0.391896E-01 GNORM = 0.694589E-02 E-NONB E-ELE E-HBOND E-BOND 0.10197E+02 -0.37485E+03 0.00000E+00 0.25322E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12693E+03 0.82909E+02 0.14289E+02 0.31196E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00004 b2 = 0.00828 tlamba = -0.09996 rms of step length = 0.0050684475 ene @step k-1 = -106.801854 ene @k = -106.809991 ***************** ***************** ***************** step = 52 F = -0.106810E+03 GRDMAX = 0.390766E-01 GNORM = 0.694394E-02 E-NONB E-ELE E-HBOND E-BOND 0.10156E+02 -0.37484E+03 0.00000E+00 0.25336E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12695E+03 0.82909E+02 0.14291E+02 0.31199E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00002 b2 = 0.00829 tlamba = -0.10002 rms of step length = 0.0050678588 ene @step k-1 = -106.809991 ene @k = -106.818126 ***************** ***************** ***************** step = 53 F = -0.106818E+03 GRDMAX = 0.389722E-01 GNORM = 0.694681E-02 E-NONB E-ELE E-HBOND E-BOND 0.10114E+02 -0.37483E+03 0.00000E+00 0.25350E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12696E+03 0.82910E+02 0.14293E+02 0.31201E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00007 b2 = 0.00830 tlamba = -0.10007 rms of step length = 0.0050700672 ene @step k-1 = -106.818126 ene @k = -106.826266 ***************** ***************** ***************** step = 54 F = -0.106826E+03 GRDMAX = 0.388731E-01 GNORM = 0.695393E-02 E-NONB E-ELE E-HBOND E-BOND 0.10072E+02 -0.37482E+03 0.00000E+00 0.25365E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12698E+03 0.82911E+02 0.14295E+02 0.31204E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00011 b2 = 0.00831 tlamba = -0.10011 rms of step length = 0.0050746443 ene @step k-1 = -106.826266 ene @k = -106.834422 ***************** ***************** ***************** step = 55 F = -0.106834E+03 GRDMAX = 0.387755E-01 GNORM = 0.696469E-02 E-NONB E-ELE E-HBOND E-BOND 0.10028E+02 -0.37481E+03 0.00000E+00 0.25379E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12700E+03 0.82911E+02 0.14298E+02 0.31207E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00014 b2 = 0.00832 tlamba = -0.10014 rms of step length = 0.0050811336 ene @step k-1 = -106.834422 ene @k = -106.842598 ***************** ***************** ***************** step = 56 F = -0.106843E+03 GRDMAX = 0.386754E-01 GNORM = 0.697844E-02 E-NONB E-ELE E-HBOND E-BOND 0.99841E+01 -0.37480E+03 0.00000E+00 0.25395E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12701E+03 0.82912E+02 0.14300E+02 0.31209E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00017 b2 = 0.00834 tlamba = -0.10017 rms of step length = 0.0050890480 ene @step k-1 = -106.842598 ene @k = -106.850802 ***************** ***************** ***************** step = 57 F = -0.106851E+03 GRDMAX = 0.385688E-01 GNORM = 0.699453E-02 E-NONB E-ELE E-HBOND E-BOND 0.99388E+01 -0.37479E+03 0.00000E+00 0.25410E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12703E+03 0.82913E+02 0.14302E+02 0.31212E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00018 b2 = 0.00836 tlamba = -0.10018 rms of step length = 0.0050978677 ene @step k-1 = -106.850802 ene @k = -106.859037 ***************** ***************** ***************** step = 58 F = -0.106859E+03 GRDMAX = 0.384511E-01 GNORM = 0.701224E-02 E-NONB E-ELE E-HBOND E-BOND 0.98925E+01 -0.37478E+03 0.00000E+00 0.25426E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12705E+03 0.82915E+02 0.14305E+02 0.31215E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00019 b2 = 0.00838 tlamba = -0.10019 rms of step length = 0.0051070389 ene @step k-1 = -106.859037 ene @k = -106.867304 ***************** ***************** ***************** step = 59 F = -0.106867E+03 GRDMAX = 0.383176E-01 GNORM = 0.703084E-02 E-NONB E-ELE E-HBOND E-BOND 0.98453E+01 -0.37476E+03 0.00000E+00 0.25443E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12707E+03 0.82916E+02 0.14307E+02 0.31217E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00018 b2 = 0.00840 tlamba = -0.10018 rms of step length = 0.0051159743 ene @step k-1 = -106.867304 ene @k = -106.875603 ***************** ***************** ***************** step = 60 F = -0.106876E+03 GRDMAX = 0.381635E-01 GNORM = 0.704955E-02 E-NONB E-ELE E-HBOND E-BOND 0.97970E+01 -0.37475E+03 0.00000E+00 0.25460E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12709E+03 0.82917E+02 0.14310E+02 0.31220E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 in savec point = 3 b1 = -0.00017 b2 = 0.00843 tlamba = -0.10017 rms of step length = 0.0051240536 ene @step k-1 = -106.875603 ene @k = -106.883934 ***************** ***************** ***************** step = 61 F = -0.106884E+03 GRDMAX = 0.379837E-01 GNORM = 0.706757E-02 E-NONB E-ELE E-HBOND E-BOND 0.97479E+01 -0.37474E+03 0.00000E+00 0.25477E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12710E+03 0.82919E+02 0.14312E+02 0.31223E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00014 b2 = 0.00846 tlamba = -0.10014 rms of step length = 0.0051306275 ene @step k-1 = -106.883934 ene @k = -106.892292 ***************** ***************** ***************** step = 62 F = -0.106892E+03 GRDMAX = 0.380974E-01 GNORM = 0.708405E-02 E-NONB E-ELE E-HBOND E-BOND 0.96977E+01 -0.37472E+03 0.00000E+00 0.25495E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12712E+03 0.82921E+02 0.14315E+02 0.31225E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00011 b2 = 0.00849 tlamba = -0.10011 rms of step length = 0.0051350234 ene @step k-1 = -106.892292 ene @k = -106.900672 ***************** ***************** ***************** step = 63 F = -0.106901E+03 GRDMAX = 0.385222E-01 GNORM = 0.709814E-02 E-NONB E-ELE E-HBOND E-BOND 0.96466E+01 -0.37471E+03 0.00000E+00 0.25514E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12714E+03 0.82923E+02 0.14317E+02 0.31228E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00006 b2 = 0.00853 tlamba = -0.10006 rms of step length = 0.0051365536 ene @step k-1 = -106.900672 ene @k = -106.909064 ***************** ***************** ***************** step = 64 F = -0.106909E+03 GRDMAX = 0.389708E-01 GNORM = 0.710899E-02 E-NONB E-ELE E-HBOND E-BOND 0.95946E+01 -0.37470E+03 0.00000E+00 0.25533E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12716E+03 0.82925E+02 0.14320E+02 0.31230E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00000 b2 = 0.00857 tlamba = -0.10000 rms of step length = 0.0051345275 ene @step k-1 = -106.909064 ene @k = -106.917460 ***************** ***************** ***************** step = 65 F = -0.106917E+03 GRDMAX = 0.394405E-01 GNORM = 0.711575E-02 E-NONB E-ELE E-HBOND E-BOND 0.95417E+01 -0.37468E+03 0.00000E+00 0.25552E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12718E+03 0.82927E+02 0.14322E+02 0.31233E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00007 b2 = 0.00862 tlamba = -0.09993 rms of step length = 0.0051282666 ene @step k-1 = -106.917460 ene @k = -106.925847 ***************** ***************** ***************** step = 66 F = -0.106926E+03 GRDMAX = 0.399284E-01 GNORM = 0.711761E-02 E-NONB E-ELE E-HBOND E-BOND 0.94879E+01 -0.37467E+03 0.00000E+00 0.25572E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12721E+03 0.82929E+02 0.14325E+02 0.31235E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00015 b2 = 0.00867 tlamba = -0.09985 rms of step length = 0.0051171238 ene @step k-1 = -106.925847 ene @k = -106.934211 ***************** ***************** ***************** step = 67 F = -0.106934E+03 GRDMAX = 0.404318E-01 GNORM = 0.711385E-02 E-NONB E-ELE E-HBOND E-BOND 0.94334E+01 -0.37465E+03 0.00000E+00 0.25592E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12723E+03 0.82931E+02 0.14328E+02 0.31238E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00023 b2 = 0.00872 tlamba = -0.09977 rms of step length = 0.0051005061 ene @step k-1 = -106.934211 ene @k = -106.942537 ***************** ***************** ***************** step = 68 F = -0.106943E+03 GRDMAX = 0.409482E-01 GNORM = 0.710379E-02 E-NONB E-ELE E-HBOND E-BOND 0.93781E+01 -0.37464E+03 0.00000E+00 0.25613E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12725E+03 0.82934E+02 0.14331E+02 0.31240E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00033 b2 = 0.00879 tlamba = -0.09967 rms of step length = 0.0050779011 ene @step k-1 = -106.942537 ene @k = -106.950806 ***************** ***************** ***************** step = 69 F = -0.106951E+03 GRDMAX = 0.414751E-01 GNORM = 0.708695E-02 E-NONB E-ELE E-HBOND E-BOND 0.93223E+01 -0.37462E+03 0.00000E+00 0.25634E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12727E+03 0.82936E+02 0.14333E+02 0.31242E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00042 b2 = 0.00885 tlamba = -0.09958 rms of step length = 0.0050489052 ene @step k-1 = -106.950806 ene @k = -106.959002 ***************** ***************** ***************** step = 70 F = -0.106959E+03 GRDMAX = 0.420105E-01 GNORM = 0.706297E-02 E-NONB E-ELE E-HBOND E-BOND 0.92659E+01 -0.37461E+03 0.00000E+00 0.25656E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12730E+03 0.82939E+02 0.14336E+02 0.31244E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00052 b2 = 0.00893 tlamba = -0.09948 rms of step length = 0.0050132546 ene @step k-1 = -106.959002 ene @k = -106.967106 ***************** ***************** ***************** step = 71 F = -0.106967E+03 GRDMAX = 0.425531E-01 GNORM = 0.703171E-02 E-NONB E-ELE E-HBOND E-BOND 0.92090E+01 -0.37459E+03 0.00000E+00 0.25678E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12732E+03 0.82942E+02 0.14339E+02 0.31246E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00062 b2 = 0.00900 tlamba = -0.09938 rms of step length = 0.0049708551 ene @step k-1 = -106.967106 ene @k = -106.975100 ***************** ***************** ***************** step = 72 F = -0.106975E+03 GRDMAX = 0.431023E-01 GNORM = 0.699329E-02 E-NONB E-ELE E-HBOND E-BOND 0.91519E+01 -0.37458E+03 0.00000E+00 0.25700E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12734E+03 0.82944E+02 0.14342E+02 0.31248E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00071 b2 = 0.00908 tlamba = -0.09929 rms of step length = 0.0049218115 ene @step k-1 = -106.975100 ene @k = -106.982966 ***************** ***************** ***************** step = 73 F = -0.106983E+03 GRDMAX = 0.436584E-01 GNORM = 0.694809E-02 E-NONB E-ELE E-HBOND E-BOND 0.90945E+01 -0.37456E+03 0.00000E+00 0.25723E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12737E+03 0.82947E+02 0.14345E+02 0.31250E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00080 b2 = 0.00916 tlamba = -0.09920 rms of step length = 0.0048664515 ene @step k-1 = -106.982966 ene @k = -106.990689 ***************** ***************** ***************** step = 74 F = -0.106991E+03 GRDMAX = 0.442233E-01 GNORM = 0.689682E-02 E-NONB E-ELE E-HBOND E-BOND 0.90369E+01 -0.37455E+03 0.00000E+00 0.25746E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12740E+03 0.82950E+02 0.14348E+02 0.31252E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00087 b2 = 0.00924 tlamba = -0.09913 rms of step length = 0.0048053453 ene @step k-1 = -106.990689 ene @k = -106.998255 ***************** ***************** ***************** step = 75 F = -0.106998E+03 GRDMAX = 0.448001E-01 GNORM = 0.684049E-02 E-NONB E-ELE E-HBOND E-BOND 0.89794E+01 -0.37453E+03 0.00000E+00 0.25769E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12742E+03 0.82953E+02 0.14351E+02 0.31253E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00093 b2 = 0.00932 tlamba = -0.09907 rms of step length = 0.0047393168 ene @step k-1 = -106.998255 ene @k = -107.005653 ***************** ***************** ***************** step = 76 F = -0.107006E+03 GRDMAX = 0.453942E-01 GNORM = 0.678046E-02 E-NONB E-ELE E-HBOND E-BOND 0.89219E+01 -0.37452E+03 0.00000E+00 0.25793E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12745E+03 0.82955E+02 0.14354E+02 0.31254E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00097 b2 = 0.00940 tlamba = -0.09903 rms of step length = 0.0046694460 ene @step k-1 = -107.005653 ene @k = -107.012877 ***************** ***************** ***************** step = 77 F = -0.107013E+03 GRDMAX = 0.460129E-01 GNORM = 0.671844E-02 E-NONB E-ELE E-HBOND E-BOND 0.88646E+01 -0.37451E+03 0.00000E+00 0.25816E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12748E+03 0.82958E+02 0.14358E+02 0.31255E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00098 b2 = 0.00947 tlamba = -0.09902 rms of step length = 0.0045970628 ene @step k-1 = -107.012877 ene @k = -107.019924 ***************** ***************** ***************** step = 78 F = -0.107020E+03 GRDMAX = 0.466662E-01 GNORM = 0.665649E-02 E-NONB E-ELE E-HBOND E-BOND 0.88075E+01 -0.37449E+03 0.00000E+00 0.25840E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12750E+03 0.82961E+02 0.14361E+02 0.31256E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00095 b2 = 0.00953 tlamba = -0.09905 rms of step length = 0.0045237335 ene @step k-1 = -107.019924 ene @k = -107.026794 ***************** ***************** ***************** step = 79 F = -0.107027E+03 GRDMAX = 0.473674E-01 GNORM = 0.659699E-02 E-NONB E-ELE E-HBOND E-BOND 0.87508E+01 -0.37448E+03 0.00000E+00 0.25865E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12753E+03 0.82964E+02 0.14364E+02 0.31256E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00089 b2 = 0.00957 tlamba = -0.09911 rms of step length = 0.0044512408 ene @step k-1 = -107.026794 ene @k = -107.033496 ***************** ***************** ***************** step = 80 F = -0.107033E+03 GRDMAX = 0.481330E-01 GNORM = 0.654270E-02 E-NONB E-ELE E-HBOND E-BOND 0.86943E+01 -0.37447E+03 0.00000E+00 0.25889E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12756E+03 0.82967E+02 0.14367E+02 0.31257E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 in savec point = 3 b1 = 0.00079 b2 = 0.00960 tlamba = -0.09921 rms of step length = 0.0043815629 ene @step k-1 = -107.033496 ene @k = -107.040042 ***************** ***************** ***************** step = 81 F = -0.107040E+03 GRDMAX = 0.489837E-01 GNORM = 0.649671E-02 E-NONB E-ELE E-HBOND E-BOND 0.86382E+01 -0.37446E+03 0.00000E+00 0.25914E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12759E+03 0.82969E+02 0.14371E+02 0.31256E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00063 b2 = 0.00961 tlamba = -0.09937 rms of step length = 0.0043168551 ene @step k-1 = -107.040042 ene @k = -107.046447 ***************** ***************** ***************** step = 82 F = -0.107046E+03 GRDMAX = 0.499455E-01 GNORM = 0.646252E-02 E-NONB E-ELE E-HBOND E-BOND 0.85824E+01 -0.37445E+03 0.00000E+00 0.25940E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12762E+03 0.82972E+02 0.14374E+02 0.31256E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00043 b2 = 0.00959 tlamba = -0.09957 rms of step length = 0.0042594394 ene @step k-1 = -107.046447 ene @k = -107.052737 ***************** ***************** ***************** step = 83 F = -0.107053E+03 GRDMAX = 0.510498E-01 GNORM = 0.644409E-02 E-NONB E-ELE E-HBOND E-BOND 0.85269E+01 -0.37444E+03 0.00000E+00 0.25965E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12765E+03 0.82974E+02 0.14378E+02 0.31255E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00016 b2 = 0.00954 tlamba = -0.09984 rms of step length = 0.0042118075 ene @step k-1 = -107.052737 ene @k = -107.058941 ***************** ***************** ***************** step = 84 F = -0.107059E+03 GRDMAX = 0.523359E-01 GNORM = 0.644596E-02 E-NONB E-ELE E-HBOND E-BOND 0.84715E+01 -0.37443E+03 0.00000E+00 0.25991E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12769E+03 0.82977E+02 0.14382E+02 0.31254E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00018 b2 = 0.00947 tlamba = -0.10018 rms of step length = 0.0041766426 ene @step k-1 = -107.058941 ene @k = -107.065096 ***************** ***************** ***************** step = 85 F = -0.107065E+03 GRDMAX = 0.538519E-01 GNORM = 0.647342E-02 E-NONB E-ELE E-HBOND E-BOND 0.84163E+01 -0.37442E+03 0.00000E+00 0.26018E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12772E+03 0.82979E+02 0.14385E+02 0.31253E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00059 b2 = 0.00936 tlamba = -0.10059 rms of step length = 0.0041568647 ene @step k-1 = -107.065096 ene @k = -107.071248 ***************** ***************** ***************** step = 86 F = -0.107071E+03 GRDMAX = 0.556579E-01 GNORM = 0.653273E-02 E-NONB E-ELE E-HBOND E-BOND 0.83609E+01 -0.37441E+03 0.00000E+00 0.26046E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12776E+03 0.82982E+02 0.14389E+02 0.31251E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00109 b2 = 0.00923 tlamba = -0.10109 rms of step length = 0.0041557021 ene @step k-1 = -107.071248 ene @k = -107.077451 ***************** ***************** ***************** step = 87 F = -0.107077E+03 GRDMAX = 0.578296E-01 GNORM = 0.663156E-02 E-NONB E-ELE E-HBOND E-BOND 0.83053E+01 -0.37441E+03 0.00000E+00 0.26074E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12779E+03 0.82984E+02 0.14393E+02 0.31249E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00167 b2 = 0.00907 tlamba = -0.10167 rms of step length = 0.0041767939 ene @step k-1 = -107.077451 ene @k = -107.083772 ***************** ***************** ***************** step = 88 F = -0.107084E+03 GRDMAX = 0.604629E-01 GNORM = 0.677939E-02 E-NONB E-ELE E-HBOND E-BOND 0.82492E+01 -0.37440E+03 0.00000E+00 0.26103E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12783E+03 0.82986E+02 0.14397E+02 0.31246E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00235 b2 = 0.00888 tlamba = -0.10235 rms of step length = 0.0042243215 ene @step k-1 = -107.083772 ene @k = -107.090294 ***************** ***************** ***************** step = 89 F = -0.107090E+03 GRDMAX = 0.636821E-01 GNORM = 0.698828E-02 E-NONB E-ELE E-HBOND E-BOND 0.81923E+01 -0.37440E+03 0.00000E+00 0.26133E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12787E+03 0.82988E+02 0.14402E+02 0.31243E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00313 b2 = 0.00867 tlamba = -0.10313 rms of step length = 0.0043031671 ene @step k-1 = -107.090294 ene @k = -107.097120 ***************** ***************** ***************** step = 90 F = -0.107097E+03 GRDMAX = 0.676495E-01 GNORM = 0.727369E-02 E-NONB E-ELE E-HBOND E-BOND 0.81345E+01 -0.37440E+03 0.00000E+00 0.26165E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12791E+03 0.82990E+02 0.14406E+02 0.31239E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00402 b2 = 0.00845 tlamba = -0.10402 rms of step length = 0.0044190876 ene @step k-1 = -107.097120 ene @k = -107.104382 ***************** ***************** ***************** step = 91 F = -0.107104E+03 GRDMAX = 0.725815E-01 GNORM = 0.765566E-02 E-NONB E-ELE E-HBOND E-BOND 0.80753E+01 -0.37439E+03 0.00000E+00 0.26199E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12796E+03 0.82991E+02 0.14411E+02 0.31235E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00502 b2 = 0.00821 tlamba = -0.10502 rms of step length = 0.0045788781 ene @step k-1 = -107.104382 ene @k = -107.112250 ***************** ***************** ***************** step = 92 F = -0.107112E+03 GRDMAX = 0.787708E-01 GNORM = 0.816013E-02 E-NONB E-ELE E-HBOND E-BOND 0.80146E+01 -0.37439E+03 0.00000E+00 0.26235E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12801E+03 0.82992E+02 0.14416E+02 0.31229E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00612 b2 = 0.00796 tlamba = -0.10612 rms of step length = 0.0047904825 ene @step k-1 = -107.112250 ene @k = -107.120950 ***************** ***************** ***************** step = 93 F = -0.107121E+03 GRDMAX = 0.866221E-01 GNORM = 0.882023E-02 E-NONB E-ELE E-HBOND E-BOND 0.79521E+01 -0.37440E+03 0.00000E+00 0.26274E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12806E+03 0.82992E+02 0.14422E+02 0.31222E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00734 b2 = 0.00770 tlamba = -0.10734 rms of step length = 0.0050629911 ene @step k-1 = -107.120950 ene @k = -107.130784 ***************** ***************** ***************** step = 94 F = -0.107131E+03 GRDMAX = 0.967066E-01 GNORM = 0.967722E-02 E-NONB E-ELE E-HBOND E-BOND 0.78878E+01 -0.37440E+03 0.00000E+00 0.26317E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12811E+03 0.82992E+02 0.14428E+02 0.31214E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00867 b2 = 0.00744 tlamba = -0.10867 rms of step length = 0.0054065148 ene @step k-1 = -107.130784 ene @k = -107.142168 ***************** ***************** ***************** step = 95 F = -0.107142E+03 GRDMAX = 0.109855E+00 GNORM = 0.107805E-01 E-NONB E-ELE E-HBOND E-BOND 0.78222E+01 -0.37441E+03 0.00000E+00 0.26365E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12818E+03 0.82991E+02 0.14434E+02 0.31205E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.01015 b2 = 0.00720 tlamba = -0.11015 rms of step length = 0.0058322449 ene @step k-1 = -107.142168 ene @k = -107.155683 ***************** ***************** ***************** step = 96 F = -0.107156E+03 GRDMAX = 0.127319E+00 GNORM = 0.121879E-01 E-NONB E-ELE E-HBOND E-BOND 0.77565E+01 -0.37442E+03 0.00000E+00 0.26419E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12824E+03 0.82988E+02 0.14442E+02 0.31193E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.01192 b2 = 0.00700 tlamba = -0.11192 rms of step length = 0.0063542180 ene @step k-1 = -107.155683 ene @k = -107.172184 ***************** ***************** ***************** step = 97 F = -0.107172E+03 GRDMAX = 0.151089E+00 GNORM = 0.139740E-01 E-NONB E-ELE E-HBOND E-BOND 0.76931E+01 -0.37444E+03 0.00000E+00 0.26480E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12832E+03 0.82982E+02 0.14450E+02 0.31179E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.01430 b2 = 0.00687 tlamba = -0.11430 rms of step length = 0.0069978469 ene @step k-1 = -107.172184 ene @k = -107.193027 ***************** ***************** ***************** step = 98 F = -0.107193E+03 GRDMAX = 0.184536E+00 GNORM = 0.162791E-01 E-NONB E-ELE E-HBOND E-BOND 0.76371E+01 -0.37447E+03 0.00000E+00 0.26551E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12840E+03 0.82972E+02 0.14459E+02 0.31162E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.01792 b2 = 0.00684 tlamba = -0.11792 rms of step length = 0.0078275707 ene @step k-1 = -107.193027 ene @k = -107.220665 ***************** ***************** ***************** step = 99 F = -0.107221E+03 GRDMAX = 0.233718E+00 GNORM = 0.194921E-01 E-NONB E-ELE E-HBOND E-BOND 0.75967E+01 -0.37452E+03 0.00000E+00 0.26633E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12848E+03 0.82955E+02 0.14471E+02 0.31141E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.02360 b2 = 0.00690 tlamba = -0.12360 rms of step length = 0.0090110630 ene @step k-1 = -107.220665 ene @k = -107.260274 ***************** ***************** ***************** step = 100 F = -0.107260E+03 GRDMAX = 0.309702E+00 GNORM = 0.247830E-01 E-NONB E-ELE E-HBOND E-BOND 0.75854E+01 -0.37460E+03 0.00000E+00 0.26731E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12856E+03 0.82927E+02 0.14486E+02 0.31116E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 in savec point = 3 b1 = -0.03155 b2 = 0.00702 tlamba = -0.13155 rms of step length = 0.0109152095 ene @step k-1 = -107.260274 ene @k = -107.324057 ***************** ***************** ***************** step = 101 F = -0.107324E+03 GRDMAX = 0.430679E+00 GNORM = 0.351259E-01 E-NONB E-ELE E-HBOND E-BOND 0.76244E+01 -0.37474E+03 0.00000E+00 0.26851E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12863E+03 0.82881E+02 0.14506E+02 0.31086E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.03971 b2 = 0.00726 tlamba = -0.13971 rms of step length = 0.0141580396 ene @step k-1 = -107.324057 ene @k = -107.441242 ***************** ***************** ***************** step = 102 F = -0.107441E+03 GRDMAX = 0.611899E+00 GNORM = 0.558871E-01 E-NONB E-ELE E-HBOND E-BOND 0.77499E+01 -0.37499E+03 0.00000E+00 0.27012E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12871E+03 0.82809E+02 0.14537E+02 0.31049E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.04110 b2 = 0.00820 tlamba = -0.14110 rms of step length = 0.0193391098 ene @step k-1 = -107.441242 ene @k = -107.666600 ***************** ***************** ***************** step = 103 F = -0.107667E+03 GRDMAX = 0.770670E+00 GNORM = 0.903370E-01 E-NONB E-ELE E-HBOND E-BOND 0.80246E+01 -0.37547E+03 0.00000E+00 0.27241E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12877E+03 0.82703E+02 0.14581E+02 0.31003E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.02039 b2 = 0.01046 tlamba = -0.12039 rms of step length = 0.0247153483 ene @step k-1 = -107.666600 ene @k = -107.980987 ***************** ***************** ***************** step = 104 F = -0.107981E+03 GRDMAX = 0.638083E+00 GNORM = 0.112962E+00 E-NONB E-ELE E-HBOND E-BOND 0.85036E+01 -0.37621E+03 0.00000E+00 0.27437E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12881E+03 0.82574E+02 0.14638E+02 0.30955E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00134 b2 = 0.01168 tlamba = -0.09866 rms of step length = 0.0213537483 ene @step k-1 = -107.980987 ene @k = -108.189610 ***************** ***************** ***************** step = 105 F = -0.108190E+03 GRDMAX = 0.345353E+00 GNORM = 0.674700E-01 E-NONB E-ELE E-HBOND E-BOND 0.87281E+01 -0.37657E+03 0.00000E+00 0.27241E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12881E+03 0.82490E+02 0.14692E+02 0.30936E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00682 b2 = 0.01176 tlamba = -0.09318 rms of step length = 0.0196265133 ene @step k-1 = -108.189610 ene @k = -108.347376 ***************** ***************** ***************** step = 106 F = -0.108347E+03 GRDMAX = 0.444377E+00 GNORM = 0.623112E-01 E-NONB E-ELE E-HBOND E-BOND 0.88573E+01 -0.37682E+03 0.00000E+00 0.27157E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12881E+03 0.82436E+02 0.14733E+02 0.30920E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00933 b2 = 0.01135 tlamba = -0.09067 rms of step length = 0.0180055677 ene @step k-1 = -108.347376 ene @k = -108.474151 ***************** ***************** ***************** step = 107 F = -0.108474E+03 GRDMAX = 0.496279E+00 GNORM = 0.585194E-01 E-NONB E-ELE E-HBOND E-BOND 0.89748E+01 -0.37703E+03 0.00000E+00 0.27107E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12880E+03 0.82402E+02 0.14763E+02 0.30903E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00989 b2 = 0.01129 tlamba = -0.09011 rms of step length = 0.0163910421 ene @step k-1 = -108.474151 ene @k = -108.575931 ***************** ***************** ***************** step = 108 F = -0.108576E+03 GRDMAX = 0.508398E+00 GNORM = 0.585534E-01 E-NONB E-ELE E-HBOND E-BOND 0.90802E+01 -0.37721E+03 0.00000E+00 0.27076E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12880E+03 0.82383E+02 0.14784E+02 0.30886E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00890 b2 = 0.01165 tlamba = -0.09110 rms of step length = 0.0148034119 ene @step k-1 = -108.575931 ene @k = -108.657995 ***************** ***************** ***************** step = 109 F = -0.108658E+03 GRDMAX = 0.504662E+00 GNORM = 0.585514E-01 E-NONB E-ELE E-HBOND E-BOND 0.91760E+01 -0.37738E+03 0.00000E+00 0.27056E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12880E+03 0.82375E+02 0.14800E+02 0.30870E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00747 b2 = 0.01171 tlamba = -0.09253 rms of step length = 0.0135296854 ene @step k-1 = -108.657995 ene @k = -108.725907 ***************** ***************** ***************** step = 110 F = -0.108726E+03 GRDMAX = 0.494035E+00 GNORM = 0.589948E-01 E-NONB E-ELE E-HBOND E-BOND 0.92632E+01 -0.37753E+03 0.00000E+00 0.27044E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12880E+03 0.82373E+02 0.14810E+02 0.30857E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00576 b2 = 0.01160 tlamba = -0.09424 rms of step length = 0.0125667142 ene @step k-1 = -108.725907 ene @k = -108.784205 ***************** ***************** ***************** step = 111 F = -0.108784E+03 GRDMAX = 0.526715E+00 GNORM = 0.604822E-01 E-NONB E-ELE E-HBOND E-BOND 0.93436E+01 -0.37767E+03 0.00000E+00 0.27038E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12880E+03 0.82378E+02 0.14816E+02 0.30846E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00404 b2 = 0.01139 tlamba = -0.09596 rms of step length = 0.0119301343 ene @step k-1 = -108.784205 ene @k = -108.836589 ***************** ***************** ***************** step = 112 F = -0.108837E+03 GRDMAX = 0.568830E+00 GNORM = 0.627541E-01 E-NONB E-ELE E-HBOND E-BOND 0.94187E+01 -0.37781E+03 0.00000E+00 0.27036E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12880E+03 0.82385E+02 0.14820E+02 0.30838E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00253 b2 = 0.01116 tlamba = -0.09747 rms of step length = 0.0116097312 ene @step k-1 = -108.836589 ene @k = -108.886033 ***************** ***************** ***************** step = 113 F = -0.108886E+03 GRDMAX = 0.617603E+00 GNORM = 0.663008E-01 E-NONB E-ELE E-HBOND E-BOND 0.94896E+01 -0.37794E+03 0.00000E+00 0.27036E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12881E+03 0.82395E+02 0.14822E+02 0.30834E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00153 b2 = 0.01092 tlamba = -0.09847 rms of step length = 0.0115663225 ene @step k-1 = -108.886033 ene @k = -108.934892 ***************** ***************** ***************** step = 114 F = -0.108935E+03 GRDMAX = 0.668670E+00 GNORM = 0.704818E-01 E-NONB E-ELE E-HBOND E-BOND 0.95570E+01 -0.37807E+03 0.00000E+00 0.27038E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12881E+03 0.82406E+02 0.14823E+02 0.30834E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00113 b2 = 0.01068 tlamba = -0.09887 rms of step length = 0.0117254834 ene @step k-1 = -108.934892 ene @k = -108.984805 ***************** ***************** ***************** step = 115 F = -0.108985E+03 GRDMAX = 0.715452E+00 GNORM = 0.747745E-01 E-NONB E-ELE E-HBOND E-BOND 0.96214E+01 -0.37820E+03 0.00000E+00 0.27042E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12881E+03 0.82415E+02 0.14824E+02 0.30839E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00134 b2 = 0.01043 tlamba = -0.09866 rms of step length = 0.0119700927 ene @step k-1 = -108.984805 ene @k = -109.036528 ***************** ***************** ***************** step = 116 F = -0.109037E+03 GRDMAX = 0.744365E+00 GNORM = 0.777116E-01 E-NONB E-ELE E-HBOND E-BOND 0.96826E+01 -0.37833E+03 0.00000E+00 0.27046E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12881E+03 0.82423E+02 0.14826E+02 0.30847E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00193 b2 = 0.01016 tlamba = -0.09807 rms of step length = 0.0121746318 ene @step k-1 = -109.036528 ene @k = -109.089779 ***************** ***************** ***************** step = 117 F = -0.109090E+03 GRDMAX = 0.743294E+00 GNORM = 0.781368E-01 E-NONB E-ELE E-HBOND E-BOND 0.97404E+01 -0.37846E+03 0.00000E+00 0.27052E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12881E+03 0.82428E+02 0.14829E+02 0.30859E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00268 b2 = 0.00985 tlamba = -0.09732 rms of step length = 0.0122340945 ene @step k-1 = -109.089779 ene @k = -109.143352 ***************** ***************** ***************** step = 118 F = -0.109143E+03 GRDMAX = 0.704917E+00 GNORM = 0.751396E-01 E-NONB E-ELE E-HBOND E-BOND 0.97945E+01 -0.37858E+03 0.00000E+00 0.27058E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12880E+03 0.82429E+02 0.14832E+02 0.30873E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00338 b2 = 0.00950 tlamba = -0.09662 rms of step length = 0.0121018615 ene @step k-1 = -109.143352 ene @k = -109.195535 ***************** ***************** ***************** step = 119 F = -0.109196E+03 GRDMAX = 0.633389E+00 GNORM = 0.690099E-01 E-NONB E-ELE E-HBOND E-BOND 0.98449E+01 -0.37870E+03 0.00000E+00 0.27066E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12880E+03 0.82427E+02 0.14837E+02 0.30888E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00392 b2 = 0.00909 tlamba = -0.09608 rms of step length = 0.0117811581 ene @step k-1 = -109.195535 ene @k = -109.244665 ***************** ***************** ***************** step = 120 F = -0.109245E+03 GRDMAX = 0.540355E+00 GNORM = 0.606029E-01 E-NONB E-ELE E-HBOND E-BOND 0.98919E+01 -0.37880E+03 0.00000E+00 0.27075E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12879E+03 0.82422E+02 0.14842E+02 0.30901E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 in savec point = 3 b1 = 0.00426 b2 = 0.00866 tlamba = -0.09574 rms of step length = 0.0113095124 ene @step k-1 = -109.244665 ene @k = -109.289536 ***************** ***************** ***************** step = 121 F = -0.109290E+03 GRDMAX = 0.440989E+00 GNORM = 0.512397E-01 E-NONB E-ELE E-HBOND E-BOND 0.99356E+01 -0.37890E+03 0.00000E+00 0.27084E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12879E+03 0.82414E+02 0.14848E+02 0.30913E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00440 b2 = 0.00825 tlamba = -0.09560 rms of step length = 0.0107308069 ene @step k-1 = -109.289536 ene @k = -109.329522 ***************** ***************** ***************** step = 122 F = -0.109330E+03 GRDMAX = 0.347449E+00 GNORM = 0.419842E-01 E-NONB E-ELE E-HBOND E-BOND 0.99762E+01 -0.37898E+03 0.00000E+00 0.27094E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12878E+03 0.82405E+02 0.14853E+02 0.30923E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00431 b2 = 0.00790 tlamba = -0.09569 rms of step length = 0.0100866175 ene @step k-1 = -109.329522 ene @k = -109.364507 ***************** ***************** ***************** step = 123 F = -0.109365E+03 GRDMAX = 0.267140E+00 GNORM = 0.336636E-01 E-NONB E-ELE E-HBOND E-BOND 0.10014E+02 -0.37905E+03 0.00000E+00 0.27103E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12878E+03 0.82394E+02 0.14858E+02 0.30931E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00398 b2 = 0.00765 tlamba = -0.09602 rms of step length = 0.0094106220 ene @step k-1 = -109.364507 ene @k = -109.394721 ***************** ***************** ***************** step = 124 F = -0.109395E+03 GRDMAX = 0.202440E+00 GNORM = 0.266937E-01 E-NONB E-ELE E-HBOND E-BOND 0.10049E+02 -0.37911E+03 0.00000E+00 0.27113E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12877E+03 0.82384E+02 0.14863E+02 0.30937E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00343 b2 = 0.00750 tlamba = -0.09657 rms of step length = 0.0087315946 ene @step k-1 = -109.394721 ene @k = -109.420594 ***************** ***************** ***************** step = 125 F = -0.109421E+03 GRDMAX = 0.152649E+00 GNORM = 0.212154E-01 E-NONB E-ELE E-HBOND E-BOND 0.10081E+02 -0.37917E+03 0.00000E+00 0.27121E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12877E+03 0.82373E+02 0.14866E+02 0.30942E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00267 b2 = 0.00745 tlamba = -0.09733 rms of step length = 0.0080716839 ene @step k-1 = -109.420594 ene @k = -109.442640 ***************** ***************** ***************** step = 126 F = -0.109443E+03 GRDMAX = 0.115444E+00 GNORM = 0.171088E-01 E-NONB E-ELE E-HBOND E-BOND 0.10110E+02 -0.37921E+03 0.00000E+00 0.27129E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12877E+03 0.82364E+02 0.14869E+02 0.30945E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00176 b2 = 0.00744 tlamba = -0.09824 rms of step length = 0.0074455841 ene @step k-1 = -109.442640 ene @k = -109.461380 ***************** ***************** ***************** step = 127 F = -0.109461E+03 GRDMAX = 0.880875E-01 GNORM = 0.141154E-01 E-NONB E-ELE E-HBOND E-BOND 0.10137E+02 -0.37925E+03 0.00000E+00 0.27137E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12877E+03 0.82354E+02 0.14872E+02 0.30947E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00069 b2 = 0.00747 tlamba = -0.09931 rms of step length = 0.0068611634 ene @step k-1 = -109.461380 ene @k = -109.477300 ***************** ***************** ***************** step = 128 F = -0.109477E+03 GRDMAX = 0.680479E-01 GNORM = 0.119400E-01 E-NONB E-ELE E-HBOND E-BOND 0.10162E+02 -0.37929E+03 0.00000E+00 0.27145E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12877E+03 0.82346E+02 0.14874E+02 0.30948E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00053 b2 = 0.00751 tlamba = -0.10053 rms of step length = 0.0063219546 ene @step k-1 = -109.477300 ene @k = -109.490833 ***************** ***************** ***************** step = 129 F = -0.109491E+03 GRDMAX = 0.532834E-01 GNORM = 0.103321E-01 E-NONB E-ELE E-HBOND E-BOND 0.10186E+02 -0.37933E+03 0.00000E+00 0.27152E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12877E+03 0.82338E+02 0.14875E+02 0.30948E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00190 b2 = 0.00755 tlamba = -0.10190 rms of step length = 0.0058294305 ene @step k-1 = -109.490833 ene @k = -109.502357 ***************** ***************** ***************** step = 130 F = -0.109502E+03 GRDMAX = 0.451518E-01 GNORM = 0.911164E-02 E-NONB E-ELE E-HBOND E-BOND 0.10209E+02 -0.37936E+03 0.00000E+00 0.27160E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12878E+03 0.82332E+02 0.14876E+02 0.30948E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00345 b2 = 0.00760 tlamba = -0.10345 rms of step length = 0.0053847872 ene @step k-1 = -109.502357 ene @k = -109.512201 ***************** ***************** ***************** step = 131 F = -0.109512E+03 GRDMAX = 0.404766E-01 GNORM = 0.816203E-02 E-NONB E-ELE E-HBOND E-BOND 0.10231E+02 -0.37939E+03 0.00000E+00 0.27168E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12878E+03 0.82326E+02 0.14877E+02 0.30946E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00521 b2 = 0.00763 tlamba = -0.10521 rms of step length = 0.0049904177 ene @step k-1 = -109.512201 ene @k = -109.520649 ***************** ***************** ***************** step = 132 F = -0.109521E+03 GRDMAX = 0.365605E-01 GNORM = 0.741450E-02 E-NONB E-ELE E-HBOND E-BOND 0.10253E+02 -0.37942E+03 0.00000E+00 0.27177E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12879E+03 0.82321E+02 0.14878E+02 0.30945E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00723 b2 = 0.00767 tlamba = -0.10723 rms of step length = 0.0046515861 ene @step k-1 = -109.520649 ene @k = -109.527954 ***************** ***************** ***************** step = 133 F = -0.109528E+03 GRDMAX = 0.332515E-01 GNORM = 0.683710E-02 E-NONB E-ELE E-HBOND E-BOND 0.10275E+02 -0.37946E+03 0.00000E+00 0.27188E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12880E+03 0.82318E+02 0.14878E+02 0.30942E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.00957 b2 = 0.00769 tlamba = -0.10957 rms of step length = 0.0043789302 ene @step k-1 = -109.527954 ene @k = -109.534350 ***************** ***************** ***************** step = 134 F = -0.109534E+03 GRDMAX = 0.304417E-01 GNORM = 0.643584E-02 E-NONB E-ELE E-HBOND E-BOND 0.10299E+02 -0.37949E+03 0.00000E+00 0.27199E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12881E+03 0.82315E+02 0.14877E+02 0.30938E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.01231 b2 = 0.00771 tlamba = -0.11231 rms of step length = 0.0041926740 ene @step k-1 = -109.534350 ene @k = -109.540067 ***************** ***************** ***************** step = 135 F = -0.109540E+03 GRDMAX = 0.280536E-01 GNORM = 0.627708E-02 E-NONB E-ELE E-HBOND E-BOND 0.10326E+02 -0.37953E+03 0.00000E+00 0.27214E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12882E+03 0.82314E+02 0.14877E+02 0.30933E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.01556 b2 = 0.00773 tlamba = -0.11556 rms of step length = 0.0041297759 ene @step k-1 = -109.540067 ene @k = -109.545367 ***************** ***************** ***************** step = 136 F = -0.109545E+03 GRDMAX = 0.292853E-01 GNORM = 0.655367E-02 E-NONB E-ELE E-HBOND E-BOND 0.10356E+02 -0.37959E+03 0.00000E+00 0.27232E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12884E+03 0.82315E+02 0.14876E+02 0.30927E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.01940 b2 = 0.00774 tlamba = -0.11940 rms of step length = 0.0042554570 ene @step k-1 = -109.545367 ene @k = -109.550601 ***************** ***************** ***************** step = 137 F = -0.109551E+03 GRDMAX = 0.395868E-01 GNORM = 0.773351E-02 E-NONB E-ELE E-HBOND E-BOND 0.10393E+02 -0.37965E+03 0.00000E+00 0.27256E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12887E+03 0.82319E+02 0.14874E+02 0.30919E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.02388 b2 = 0.00775 tlamba = -0.12388 rms of step length = 0.0046805647 ene @step k-1 = -109.550601 ene @k = -109.556346 ***************** ***************** ***************** step = 138 F = -0.109556E+03 GRDMAX = 0.668654E-01 GNORM = 0.108424E-01 E-NONB E-ELE E-HBOND E-BOND 0.10441E+02 -0.37974E+03 0.00000E+00 0.27289E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12890E+03 0.82327E+02 0.14872E+02 0.30908E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.02870 b2 = 0.00776 tlamba = -0.12870 rms of step length = 0.0055875341 ene @step k-1 = -109.556346 ene @k = -109.563735 ***************** ***************** ***************** step = 139 F = -0.109564E+03 GRDMAX = 0.123720E+00 GNORM = 0.180804E-01 E-NONB E-ELE E-HBOND E-BOND 0.10506E+02 -0.37986E+03 0.00000E+00 0.27338E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12895E+03 0.82343E+02 0.14868E+02 0.30893E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.03247 b2 = 0.00778 tlamba = -0.13247 rms of step length = 0.0072677468 ene @step k-1 = -109.563735 ene @k = -109.575233 ***************** ***************** ***************** step = 140 F = -0.109575E+03 GRDMAX = 0.250325E+00 GNORM = 0.343275E-01 E-NONB E-ELE E-HBOND E-BOND 0.10602E+02 -0.38005E+03 0.00000E+00 0.27419E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12902E+03 0.82374E+02 0.14862E+02 0.30871E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 in savec point = 3 b1 = -0.03062 b2 = 0.00782 tlamba = -0.13062 rms of step length = 0.0101067543 ene @step k-1 = -109.575233 ene @k = -109.595981 ***************** ***************** ***************** step = 141 F = -0.109596E+03 GRDMAX = 0.514957E+00 GNORM = 0.681854E-01 E-NONB E-ELE E-HBOND E-BOND 0.10750E+02 -0.38035E+03 0.00000E+00 0.27562E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12912E+03 0.82432E+02 0.14851E+02 0.30839E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.01408 b2 = 0.00792 tlamba = -0.11408 rms of step length = 0.0139011491 ene @step k-1 = -109.595981 ene @k = -109.632222 ***************** ***************** ***************** step = 142 F = -0.109632E+03 GRDMAX = 0.860138E+00 GNORM = 0.111138E+00 E-NONB E-ELE E-HBOND E-BOND 0.10969E+02 -0.38079E+03 0.00000E+00 0.27780E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12926E+03 0.82519E+02 0.14834E+02 0.30797E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00705 b2 = 0.00808 tlamba = -0.09295 rms of step length = 0.0149125982 ene @step k-1 = -109.632222 ene @k = -109.676679 ***************** ***************** ***************** step = 143 F = -0.109677E+03 GRDMAX = 0.727269E+00 GNORM = 0.868407E-01 E-NONB E-ELE E-HBOND E-BOND 0.11173E+02 -0.38117E+03 0.00000E+00 0.27885E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12937E+03 0.82583E+02 0.14819E+02 0.30759E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00810 b2 = 0.01130 tlamba = -0.09190 rms of step length = 0.0126708234 ene @step k-1 = -109.676679 ene @k = -109.710984 ***************** ***************** ***************** step = 144 F = -0.109711E+03 GRDMAX = 0.465924E+00 GNORM = 0.548831E-01 E-NONB E-ELE E-HBOND E-BOND 0.11311E+02 -0.38140E+03 0.00000E+00 0.27917E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12943E+03 0.82613E+02 0.14810E+02 0.30736E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00808 b2 = 0.01213 tlamba = -0.09192 rms of step length = 0.0105305258 ene @step k-1 = -109.710984 ene @k = -109.734859 ***************** ***************** ***************** step = 145 F = -0.109735E+03 GRDMAX = 0.309788E+00 GNORM = 0.351256E-01 E-NONB E-ELE E-HBOND E-BOND 0.11408E+02 -0.38155E+03 0.00000E+00 0.27943E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12946E+03 0.82630E+02 0.14801E+02 0.30721E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00807 b2 = 0.01239 tlamba = -0.09193 rms of step length = 0.0087395567 ene @step k-1 = -109.734859 ene @k = -109.751655 ***************** ***************** ***************** step = 146 F = -0.109752E+03 GRDMAX = 0.234297E+00 GNORM = 0.242090E-01 E-NONB E-ELE E-HBOND E-BOND 0.11480E+02 -0.38165E+03 0.00000E+00 0.27963E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12948E+03 0.82641E+02 0.14792E+02 0.30710E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00808 b2 = 0.01246 tlamba = -0.09192 rms of step length = 0.0073112089 ene @step k-1 = -109.751655 ene @k = -109.763862 ***************** ***************** ***************** step = 147 F = -0.109764E+03 GRDMAX = 0.146777E+00 GNORM = 0.156223E-01 E-NONB E-ELE E-HBOND E-BOND 0.11534E+02 -0.38172E+03 0.00000E+00 0.27979E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82648E+02 0.14785E+02 0.30703E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00808 b2 = 0.01244 tlamba = -0.09192 rms of step length = 0.0062060441 ene @step k-1 = -109.763862 ene @k = -109.772956 ***************** ***************** ***************** step = 148 F = -0.109773E+03 GRDMAX = 0.882972E-01 GNORM = 0.104195E-01 E-NONB E-ELE E-HBOND E-BOND 0.11577E+02 -0.38177E+03 0.00000E+00 0.27993E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82654E+02 0.14778E+02 0.30697E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00808 b2 = 0.01241 tlamba = -0.09192 rms of step length = 0.0053101631 ene @step k-1 = -109.772956 ene @k = -109.779850 ***************** ***************** ***************** step = 149 F = -0.109780E+03 GRDMAX = 0.451497E-01 GNORM = 0.701083E-02 E-NONB E-ELE E-HBOND E-BOND 0.11612E+02 -0.38181E+03 0.00000E+00 0.28003E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12950E+03 0.82658E+02 0.14772E+02 0.30693E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00808 b2 = 0.01236 tlamba = -0.09192 rms of step length = 0.0045886914 ene @step k-1 = -109.779850 ene @k = -109.785140 ***************** ***************** ***************** step = 150 F = -0.109785E+03 GRDMAX = 0.241567E-01 GNORM = 0.535768E-02 E-NONB E-ELE E-HBOND E-BOND 0.11640E+02 -0.38184E+03 0.00000E+00 0.28011E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12950E+03 0.82662E+02 0.14768E+02 0.30689E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00808 b2 = 0.01233 tlamba = -0.09192 rms of step length = 0.0039950092 ene @step k-1 = -109.785140 ene @k = -109.789232 ***************** ***************** ***************** step = 151 F = -0.109789E+03 GRDMAX = 0.217710E-01 GNORM = 0.445446E-02 E-NONB E-ELE E-HBOND E-BOND 0.11664E+02 -0.38187E+03 0.00000E+00 0.28017E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12950E+03 0.82664E+02 0.14763E+02 0.30686E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00809 b2 = 0.01229 tlamba = -0.09191 rms of step length = 0.0034981527 ene @step k-1 = -109.789232 ene @k = -109.792411 ***************** ***************** ***************** step = 152 F = -0.109792E+03 GRDMAX = 0.195208E-01 GNORM = 0.383825E-02 E-NONB E-ELE E-HBOND E-BOND 0.11685E+02 -0.38189E+03 0.00000E+00 0.28022E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12950E+03 0.82667E+02 0.14760E+02 0.30684E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00809 b2 = 0.01227 tlamba = -0.09191 rms of step length = 0.0030744748 ene @step k-1 = -109.792411 ene @k = -109.794887 ***************** ***************** ***************** step = 153 F = -0.109795E+03 GRDMAX = 0.174440E-01 GNORM = 0.334665E-02 E-NONB E-ELE E-HBOND E-BOND 0.11702E+02 -0.38190E+03 0.00000E+00 0.28026E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12950E+03 0.82669E+02 0.14757E+02 0.30682E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00809 b2 = 0.01224 tlamba = -0.09191 rms of step length = 0.0027086222 ene @step k-1 = -109.794887 ene @k = -109.796819 ***************** ***************** ***************** step = 154 F = -0.109797E+03 GRDMAX = 0.155542E-01 GNORM = 0.293220E-02 E-NONB E-ELE E-HBOND E-BOND 0.11717E+02 -0.38192E+03 0.00000E+00 0.28029E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12950E+03 0.82671E+02 0.14754E+02 0.30680E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00809 b2 = 0.01222 tlamba = -0.09191 rms of step length = 0.0023901820 ene @step k-1 = -109.796819 ene @k = -109.798329 ***************** ***************** ***************** step = 155 F = -0.109798E+03 GRDMAX = 0.138504E-01 GNORM = 0.257586E-02 E-NONB E-ELE E-HBOND E-BOND 0.11730E+02 -0.38193E+03 0.00000E+00 0.28032E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12950E+03 0.82672E+02 0.14752E+02 0.30679E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00810 b2 = 0.01220 tlamba = -0.09190 rms of step length = 0.0021116225 ene @step k-1 = -109.798329 ene @k = -109.799510 ***************** ***************** ***************** step = 156 F = -0.109800E+03 GRDMAX = 0.123233E-01 GNORM = 0.226681E-02 E-NONB E-ELE E-HBOND E-BOND 0.11741E+02 -0.38194E+03 0.00000E+00 0.28034E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12950E+03 0.82673E+02 0.14749E+02 0.30677E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00810 b2 = 0.01218 tlamba = -0.09190 rms of step length = 0.0018671547 ene @step k-1 = -109.799510 ene @k = -109.800434 ***************** ***************** ***************** step = 157 F = -0.109800E+03 GRDMAX = 0.109599E-01 GNORM = 0.199748E-02 E-NONB E-ELE E-HBOND E-BOND 0.11750E+02 -0.38195E+03 0.00000E+00 0.28035E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12950E+03 0.82674E+02 0.14748E+02 0.30676E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00810 b2 = 0.01216 tlamba = -0.09190 rms of step length = 0.0016521302 ene @step k-1 = -109.800434 ene @k = -109.801159 ***************** ***************** ***************** step = 158 F = -0.109801E+03 GRDMAX = 0.974560E-02 GNORM = 0.176203E-02 E-NONB E-ELE E-HBOND E-BOND 0.11759E+02 -0.38195E+03 0.00000E+00 0.28036E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82675E+02 0.14746E+02 0.30675E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00810 b2 = 0.01214 tlamba = -0.09190 rms of step length = 0.0014627052 ene @step k-1 = -109.801159 ene @k = -109.801727 ***************** ***************** ***************** step = 159 F = -0.109802E+03 GRDMAX = 0.866574E-02 GNORM = 0.155571E-02 E-NONB E-ELE E-HBOND E-BOND 0.11766E+02 -0.38196E+03 0.00000E+00 0.28037E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82676E+02 0.14744E+02 0.30674E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00810 b2 = 0.01213 tlamba = -0.09190 rms of step length = 0.0012956380 ene @step k-1 = -109.801727 ene @k = -109.802173 ***************** ***************** ***************** step = 160 F = -0.109802E+03 GRDMAX = 0.770630E-02 GNORM = 0.137459E-02 E-NONB E-ELE E-HBOND E-BOND 0.11772E+02 -0.38197E+03 0.00000E+00 0.28038E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82677E+02 0.14743E+02 0.30674E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 in savec point = 3 b1 = 0.00810 b2 = 0.01211 tlamba = -0.09190 rms of step length = 0.0011481588 ene @step k-1 = -109.802173 ene @k = -109.802523 ***************** ***************** ***************** step = 161 F = -0.109803E+03 GRDMAX = 0.685428E-02 GNORM = 0.121537E-02 E-NONB E-ELE E-HBOND E-BOND 0.11778E+02 -0.38197E+03 0.00000E+00 0.28039E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82678E+02 0.14742E+02 0.30673E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00811 b2 = 0.01210 tlamba = -0.09189 rms of step length = 0.0010178795 ene @step k-1 = -109.802523 ene @k = -109.802799 ***************** ***************** ***************** step = 162 F = -0.109803E+03 GRDMAX = 0.609782E-02 GNORM = 0.107523E-02 E-NONB E-ELE E-HBOND E-BOND 0.11783E+02 -0.38197E+03 0.00000E+00 0.28039E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82678E+02 0.14741E+02 0.30672E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00811 b2 = 0.01209 tlamba = -0.09189 rms of step length = 0.0009027279 ene @step k-1 = -109.802799 ene @k = -109.803015 ***************** ***************** ***************** step = 163 F = -0.109803E+03 GRDMAX = 0.542623E-02 GNORM = 0.951774E-03 E-NONB E-ELE E-HBOND E-BOND 0.11787E+02 -0.38198E+03 0.00000E+00 0.28040E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82679E+02 0.14740E+02 0.30672E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00811 b2 = 0.01208 tlamba = -0.09189 rms of step length = 0.0008008984 ene @step k-1 = -109.803015 ene @k = -109.803186 ***************** ***************** ***************** step = 164 F = -0.109803E+03 GRDMAX = 0.482995E-02 GNORM = 0.842925E-03 E-NONB E-ELE E-HBOND E-BOND 0.11791E+02 -0.38198E+03 0.00000E+00 0.28040E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82679E+02 0.14739E+02 0.30671E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00811 b2 = 0.01207 tlamba = -0.09189 rms of step length = 0.0007108120 ene @step k-1 = -109.803186 ene @k = -109.803320 ***************** ***************** ***************** step = 165 F = -0.109803E+03 GRDMAX = 0.430044E-02 GNORM = 0.746890E-03 E-NONB E-ELE E-HBOND E-BOND 0.11794E+02 -0.38198E+03 0.00000E+00 0.28040E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82679E+02 0.14739E+02 0.30671E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00811 b2 = 0.01206 tlamba = -0.09189 rms of step length = 0.0006310850 ene @step k-1 = -109.803320 ene @k = -109.803426 ***************** ***************** ***************** step = 166 F = -0.109803E+03 GRDMAX = 0.383014E-02 GNORM = 0.662109E-03 E-NONB E-ELE E-HBOND E-BOND 0.11797E+02 -0.38198E+03 0.00000E+00 0.28040E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82680E+02 0.14738E+02 0.30671E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00811 b2 = 0.01206 tlamba = -0.09189 rms of step length = 0.0005605022 ene @step k-1 = -109.803426 ene @k = -109.803510 ***************** ***************** ***************** step = 167 F = -0.109804E+03 GRDMAX = 0.341231E-02 GNORM = 0.587225E-03 E-NONB E-ELE E-HBOND E-BOND 0.11799E+02 -0.38199E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82680E+02 0.14737E+02 0.30670E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00811 b2 = 0.01205 tlamba = -0.09189 rms of step length = 0.0004979952 ene @step k-1 = -109.803510 ene @k = -109.803576 ***************** ***************** ***************** step = 168 F = -0.109804E+03 GRDMAX = 0.304101E-02 GNORM = 0.521052E-03 E-NONB E-ELE E-HBOND E-BOND 0.11802E+02 -0.38199E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82680E+02 0.14737E+02 0.30670E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00811 b2 = 0.01205 tlamba = -0.09189 rms of step length = 0.0004426234 ene @step k-1 = -109.803576 ene @k = -109.803628 ***************** ***************** ***************** step = 169 F = -0.109804E+03 GRDMAX = 0.271096E-02 GNORM = 0.462553E-03 E-NONB E-ELE E-HBOND E-BOND 0.11803E+02 -0.38199E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82680E+02 0.14736E+02 0.30670E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00812 b2 = 0.01204 tlamba = -0.09188 rms of step length = 0.0003935583 ene @step k-1 = -109.803628 ene @k = -109.803669 ***************** ***************** ***************** step = 170 F = -0.109804E+03 GRDMAX = 0.241749E-02 GNORM = 0.410817E-03 E-NONB E-ELE E-HBOND E-BOND 0.11805E+02 -0.38199E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82681E+02 0.14736E+02 0.30670E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00812 b2 = 0.01204 tlamba = -0.09188 rms of step length = 0.0003500693 ene @step k-1 = -109.803669 ene @k = -109.803702 ***************** ***************** ***************** step = 171 F = -0.109804E+03 GRDMAX = 0.215647E-02 GNORM = 0.365046E-03 E-NONB E-ELE E-HBOND E-BOND 0.11807E+02 -0.38199E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82681E+02 0.14736E+02 0.30670E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00812 b2 = 0.01203 tlamba = -0.09188 rms of step length = 0.0003115119 ene @step k-1 = -109.803702 ene @k = -109.803728 ***************** ***************** ***************** step = 172 F = -0.109804E+03 GRDMAX = 0.192425E-02 GNORM = 0.324538E-03 E-NONB E-ELE E-HBOND E-BOND 0.11808E+02 -0.38199E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82681E+02 0.14735E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00812 b2 = 0.01203 tlamba = -0.09188 rms of step length = 0.0002773172 ene @step k-1 = -109.803728 ene @k = -109.803748 ***************** ***************** ***************** step = 173 F = -0.109804E+03 GRDMAX = 0.171758E-02 GNORM = 0.288675E-03 E-NONB E-ELE E-HBOND E-BOND 0.11809E+02 -0.38199E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82681E+02 0.14735E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00812 b2 = 0.01203 tlamba = -0.09188 rms of step length = 0.0002469830 ene @step k-1 = -109.803748 ene @k = -109.803764 ***************** ***************** ***************** step = 174 F = -0.109804E+03 GRDMAX = 0.153359E-02 GNORM = 0.256914E-03 E-NONB E-ELE E-HBOND E-BOND 0.11810E+02 -0.38199E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82681E+02 0.14735E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00812 b2 = 0.01203 tlamba = -0.09188 rms of step length = 0.0002200655 ene @step k-1 = -109.803764 ene @k = -109.803777 ***************** ***************** ***************** step = 175 F = -0.109804E+03 GRDMAX = 0.136976E-02 GNORM = 0.228775E-03 E-NONB E-ELE E-HBOND E-BOND 0.11811E+02 -0.38199E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82681E+02 0.14735E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00812 b2 = 0.01202 tlamba = -0.09188 rms of step length = 0.0001961728 ene @step k-1 = -109.803777 ene @k = -109.803787 ***************** ***************** ***************** step = 176 F = -0.109804E+03 GRDMAX = 0.122382E-02 GNORM = 0.203837E-03 E-NONB E-ELE E-HBOND E-BOND 0.11812E+02 -0.38199E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82681E+02 0.14735E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00812 b2 = 0.01202 tlamba = -0.09188 rms of step length = 0.0001749584 ene @step k-1 = -109.803787 ene @k = -109.803796 ***************** ***************** ***************** step = 177 F = -0.109804E+03 GRDMAX = 0.109378E-02 GNORM = 0.181728E-03 E-NONB E-ELE E-HBOND E-BOND 0.11813E+02 -0.38199E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82681E+02 0.14734E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00812 b2 = 0.01202 tlamba = -0.09188 rms of step length = 0.0001561159 ene @step k-1 = -109.803796 ene @k = -109.803802 ***************** ***************** ***************** step = 178 F = -0.109804E+03 GRDMAX = 0.977881E-03 GNORM = 0.162119E-03 E-NONB E-ELE E-HBOND E-BOND 0.11813E+02 -0.38199E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82681E+02 0.14734E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00812 b2 = 0.01202 tlamba = -0.09188 rms of step length = 0.0001393746 ene @step k-1 = -109.803802 ene @k = -109.803807 ***************** ***************** ***************** step = 179 F = -0.109804E+03 GRDMAX = 0.874548E-03 GNORM = 0.144720E-03 E-NONB E-ELE E-HBOND E-BOND 0.11814E+02 -0.38199E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82681E+02 0.14734E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00812 b2 = 0.01202 tlamba = -0.09188 rms of step length = 0.0001244950 ene @step k-1 = -109.803807 ene @k = -109.803812 ***************** ***************** ***************** step = 180 F = -0.109804E+03 GRDMAX = 0.782392E-03 GNORM = 0.129276E-03 E-NONB E-ELE E-HBOND E-BOND 0.11814E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14734E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 in savec point = 3 b1 = 0.00812 b2 = 0.01202 tlamba = -0.09188 rms of step length = 0.0001112651 ene @step k-1 = -109.803812 ene @k = -109.803815 ***************** ***************** ***************** step = 181 F = -0.109804E+03 GRDMAX = 0.700180E-03 GNORM = 0.115561E-03 E-NONB E-ELE E-HBOND E-BOND 0.11815E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14734E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00812 b2 = 0.01201 tlamba = -0.09188 rms of step length = 0.0000994975 ene @step k-1 = -109.803815 ene @k = -109.803817 ***************** ***************** ***************** step = 182 F = -0.109804E+03 GRDMAX = 0.626815E-03 GNORM = 0.103376E-03 E-NONB E-ELE E-HBOND E-BOND 0.11815E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14734E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00812 b2 = 0.01201 tlamba = -0.09188 rms of step length = 0.0000890265 ene @step k-1 = -109.803817 ene @k = -109.803820 ***************** ***************** ***************** step = 183 F = -0.109804E+03 GRDMAX = 0.561327E-03 GNORM = 0.925441E-04 E-NONB E-ELE E-HBOND E-BOND 0.11816E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14734E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00812 b2 = 0.01201 tlamba = -0.09188 rms of step length = 0.0000797052 ene @step k-1 = -109.803820 ene @k = -109.803821 ***************** ***************** ***************** step = 184 F = -0.109804E+03 GRDMAX = 0.502851E-03 GNORM = 0.829108E-04 E-NONB E-ELE E-HBOND E-BOND 0.11816E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14734E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00812 b2 = 0.01201 tlamba = -0.09188 rms of step length = 0.0000714038 ene @step k-1 = -109.803821 ene @k = -109.803823 ***************** ***************** ***************** step = 185 F = -0.109804E+03 GRDMAX = 0.450620E-03 GNORM = 0.743384E-04 E-NONB E-ELE E-HBOND E-BOND 0.11816E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14734E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00812 b2 = 0.01201 tlamba = -0.09188 rms of step length = 0.0000640071 ene @step k-1 = -109.803823 ene @k = -109.803824 ***************** ***************** ***************** step = 186 F = -0.109804E+03 GRDMAX = 0.403953E-03 GNORM = 0.667056E-04 E-NONB E-ELE E-HBOND E-BOND 0.11816E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14734E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00812 b2 = 0.01201 tlamba = -0.09188 rms of step length = 0.0000574135 ene @step k-1 = -109.803824 ene @k = -109.803825 ***************** ***************** ***************** step = 187 F = -0.109804E+03 GRDMAX = 0.362244E-03 GNORM = 0.599053E-04 E-NONB E-ELE E-HBOND E-BOND 0.11817E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14734E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00812 b2 = 0.01201 tlamba = -0.09188 rms of step length = 0.0000515328 ene @step k-1 = -109.803825 ene @k = -109.803825 ***************** ***************** ***************** step = 188 F = -0.109804E+03 GRDMAX = 0.324955E-03 GNORM = 0.538425E-04 E-NONB E-ELE E-HBOND E-BOND 0.11817E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00812 b2 = 0.01201 tlamba = -0.09188 rms of step length = 0.0000462851 ene @step k-1 = -109.803825 ene @k = -109.803826 ***************** ***************** ***************** step = 189 F = -0.109804E+03 GRDMAX = 0.291607E-03 GNORM = 0.484338E-04 E-NONB E-ELE E-HBOND E-BOND 0.11817E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00812 b2 = 0.01201 tlamba = -0.09188 rms of step length = 0.0000415998 ene @step k-1 = -109.803826 ene @k = -109.803826 ***************** ***************** ***************** step = 190 F = -0.109804E+03 GRDMAX = 0.261773E-03 GNORM = 0.436050E-04 E-NONB E-ELE E-HBOND E-BOND 0.11817E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00812 b2 = 0.01201 tlamba = -0.09188 rms of step length = 0.0000374142 ene @step k-1 = -109.803826 ene @k = -109.803827 ***************** ***************** ***************** step = 191 F = -0.109804E+03 GRDMAX = 0.235074E-03 GNORM = 0.392909E-04 E-NONB E-ELE E-HBOND E-BOND 0.11817E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00812 b2 = 0.01201 tlamba = -0.09188 rms of step length = 0.0000336728 ene @step k-1 = -109.803827 ene @k = -109.803827 ***************** ***************** ***************** step = 192 F = -0.109804E+03 GRDMAX = 0.211174E-03 GNORM = 0.354335E-04 E-NONB E-ELE E-HBOND E-BOND 0.11817E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00812 b2 = 0.01201 tlamba = -0.09188 rms of step length = 0.0000303265 ene @step k-1 = -109.803827 ene @k = -109.803827 ***************** ***************** ***************** step = 193 F = -0.109804E+03 GRDMAX = 0.189771E-03 GNORM = 0.319817E-04 E-NONB E-ELE E-HBOND E-BOND 0.11817E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000273316 ene @step k-1 = -109.803827 ene @k = -109.803828 ***************** ***************** ***************** step = 194 F = -0.109804E+03 GRDMAX = 0.170599E-03 GNORM = 0.288904E-04 E-NONB E-ELE E-HBOND E-BOND 0.11817E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000246495 ene @step k-1 = -109.803828 ene @k = -109.803828 ***************** ***************** ***************** step = 195 F = -0.109804E+03 GRDMAX = 0.153420E-03 GNORM = 0.261195E-04 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000222460 ene @step k-1 = -109.803828 ene @k = -109.803828 ***************** ***************** ***************** step = 196 F = -0.109804E+03 GRDMAX = 0.138020E-03 GNORM = 0.236338E-04 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000200906 ene @step k-1 = -109.803828 ene @k = -109.803828 ***************** ***************** ***************** step = 197 F = -0.109804E+03 GRDMAX = 0.124211E-03 GNORM = 0.214018E-04 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000181564 ene @step k-1 = -109.803828 ene @k = -109.803828 ***************** ***************** ***************** step = 198 F = -0.109804E+03 GRDMAX = 0.111824E-03 GNORM = 0.193960E-04 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000164195 ene @step k-1 = -109.803828 ene @k = -109.803828 ***************** ***************** ***************** step = 199 F = -0.109804E+03 GRDMAX = 0.100709E-03 GNORM = 0.175917E-04 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000148587 ene @step k-1 = -109.803828 ene @k = -109.803828 ***************** ***************** ***************** step = 200 F = -0.109804E+03 GRDMAX = 0.907320E-04 GNORM = 0.159672E-04 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 in savec point = 3 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000134551 ene @step k-1 = -109.803828 ene @k = -109.803828 ***************** ***************** ***************** step = 201 F = -0.109804E+03 GRDMAX = 0.817732E-04 GNORM = 0.145033E-04 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000121919 ene @step k-1 = -109.803828 ene @k = -109.803828 ***************** ***************** ***************** step = 202 F = -0.109804E+03 GRDMAX = 0.737258E-04 GNORM = 0.131829E-04 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000110543 ene @step k-1 = -109.803828 ene @k = -109.803828 ***************** ***************** ***************** step = 203 F = -0.109804E+03 GRDMAX = 0.664945E-04 GNORM = 0.119909E-04 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000100290 ene @step k-1 = -109.803828 ene @k = -109.803828 ***************** ***************** ***************** step = 204 F = -0.109804E+03 GRDMAX = 0.599943E-04 GNORM = 0.109137E-04 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000091043 ene @step k-1 = -109.803828 ene @k = -109.803828 ***************** ***************** ***************** step = 205 F = -0.109804E+03 GRDMAX = 0.541492E-04 GNORM = 0.993962E-05 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000082697 ene @step k-1 = -109.803828 ene @k = -109.803828 ***************** ***************** ***************** step = 206 F = -0.109804E+03 GRDMAX = 0.488912E-04 GNORM = 0.905788E-05 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000075159 ene @step k-1 = -109.803828 ene @k = -109.803828 ***************** ***************** ***************** step = 207 F = -0.109804E+03 GRDMAX = 0.441596E-04 GNORM = 0.825908E-05 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000068346 ene @step k-1 = -109.803828 ene @k = -109.803828 ***************** ***************** ***************** step = 208 F = -0.109804E+03 GRDMAX = 0.399003E-04 GNORM = 0.753483E-05 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000062183 ene @step k-1 = -109.803828 ene @k = -109.803829 ***************** ***************** ***************** step = 209 F = -0.109804E+03 GRDMAX = 0.360647E-04 GNORM = 0.687763E-05 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000056605 ene @step k-1 = -109.803829 ene @k = -109.803829 ***************** ***************** ***************** step = 210 F = -0.109804E+03 GRDMAX = 0.326093E-04 GNORM = 0.628083E-05 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000051553 ene @step k-1 = -109.803829 ene @k = -109.803829 ***************** ***************** ***************** step = 211 F = -0.109804E+03 GRDMAX = 0.294954E-04 GNORM = 0.573847E-05 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000046974 ene @step k-1 = -109.803829 ene @k = -109.803829 ***************** ***************** ***************** step = 212 F = -0.109804E+03 GRDMAX = 0.266882E-04 GNORM = 0.524522E-05 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000042821 ene @step k-1 = -109.803829 ene @k = -109.803829 ***************** ***************** ***************** step = 213 F = -0.109804E+03 GRDMAX = 0.241565E-04 GNORM = 0.479634E-05 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000039053 ene @step k-1 = -109.803829 ene @k = -109.803829 ***************** ***************** ***************** step = 214 F = -0.109804E+03 GRDMAX = 0.218725E-04 GNORM = 0.438755E-05 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000035631 ene @step k-1 = -109.803829 ene @k = -109.803829 ***************** ***************** ***************** step = 215 F = -0.109804E+03 GRDMAX = 0.198112E-04 GNORM = 0.401505E-05 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000032521 ene @step k-1 = -109.803829 ene @k = -109.803829 ***************** ***************** ***************** step = 216 F = -0.109804E+03 GRDMAX = 0.181615E-04 GNORM = 0.367542E-05 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000029695 ene @step k-1 = -109.803829 ene @k = -109.803829 ***************** ***************** ***************** step = 217 F = -0.109804E+03 GRDMAX = 0.166690E-04 GNORM = 0.336557E-05 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000027123 ene @step k-1 = -109.803829 ene @k = -109.803829 ***************** ***************** ***************** step = 218 F = -0.109804E+03 GRDMAX = 0.152996E-04 GNORM = 0.308274E-05 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000024783 ene @step k-1 = -109.803829 ene @k = -109.803829 ***************** ***************** ***************** step = 219 F = -0.109804E+03 GRDMAX = 0.140432E-04 GNORM = 0.282445E-05 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000022652 ene @step k-1 = -109.803829 ene @k = -109.803829 ***************** ***************** ***************** step = 220 F = -0.109804E+03 GRDMAX = 0.128904E-04 GNORM = 0.258846E-05 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 in savec point = 3 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000020711 ene @step k-1 = -109.803829 ene @k = -109.803829 ***************** ***************** ***************** step = 221 F = -0.109804E+03 GRDMAX = 0.118326E-04 GNORM = 0.237275E-05 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000018942 ene @step k-1 = -109.803829 ene @k = -109.803829 ***************** ***************** ***************** step = 222 F = -0.109804E+03 GRDMAX = 0.108620E-04 GNORM = 0.217548E-05 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000017328 ene @step k-1 = -109.803829 ene @k = -109.803829 ***************** ***************** ***************** step = 223 F = -0.109804E+03 GRDMAX = 0.997127E-05 GNORM = 0.199502E-05 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000015856 ene @step k-1 = -109.803829 ene @k = -109.803829 ***************** ***************** ***************** step = 224 F = -0.109804E+03 GRDMAX = 0.915386E-05 GNORM = 0.182986E-05 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000014513 ene @step k-1 = -109.803829 ene @k = -109.803829 ***************** ***************** ***************** step = 225 F = -0.109804E+03 GRDMAX = 0.840369E-05 GNORM = 0.167867E-05 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000013287 ene @step k-1 = -109.803829 ene @k = -109.803829 ***************** ***************** ***************** step = 226 F = -0.109804E+03 GRDMAX = 0.771521E-05 GNORM = 0.154021E-05 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000012167 ene @step k-1 = -109.803829 ene @k = -109.803829 ***************** ***************** ***************** step = 227 F = -0.109804E+03 GRDMAX = 0.708332E-05 GNORM = 0.141338E-05 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000011143 ene @step k-1 = -109.803829 ene @k = -109.803829 ***************** ***************** ***************** step = 228 F = -0.109804E+03 GRDMAX = 0.650335E-05 GNORM = 0.129716E-05 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000010208 ene @step k-1 = -109.803829 ene @k = -109.803829 ***************** ***************** ***************** step = 229 F = -0.109804E+03 GRDMAX = 0.597101E-05 GNORM = 0.119065E-05 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000009353 ene @step k-1 = -109.803829 ene @k = -109.803829 ***************** ***************** ***************** step = 230 F = -0.109804E+03 GRDMAX = 0.548237E-05 GNORM = 0.109300E-05 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000008571 ene @step k-1 = -109.803829 ene @k = -109.803829 ***************** ***************** ***************** step = 231 F = -0.109804E+03 GRDMAX = 0.503384E-05 GNORM = 0.100347E-05 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.00813 b2 = 0.01201 tlamba = -0.09187 rms of step length = 0.0000007855 ene @step k-1 = -109.803829 ene @k = -109.803829 ***************** ***************** ***************** step = 232 F = -0.109804E+03 GRDMAX = 0.462757E-05 GNORM = 0.921353E-06 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 in savec point = 2 F i n a l R e s u l t s : ***************** ***************** ***************** step = 0 F = -0.109804E+03 GRDMAX = 0.462757E-05 GNORM = 0.921353E-06 E-NONB E-ELE E-HBOND E-BOND 0.11818E+02 -0.38200E+03 0.00000E+00 0.28041E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12949E+03 0.82682E+02 0.14733E+02 0.30669E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 | cpu time = 30.47 seconds