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Gentoo's Bugzilla – Attachment 236171 Details for
Bug 324975
sci-chemistry/ghemical: crash running mopac calculations
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Command line output of successful mopac run (runinng it directly works)
mopac-methane.txt (text/plain), 9.13 KB, created by
Reinis Danne
on 2010-06-21 19:19:50 UTC
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Description:
Command line output of successful mopac run (runinng it directly works)
Filename:
MIME Type:
Creator:
Reinis Danne
Created:
2010-06-21 19:19:50 UTC
Size:
9.13 KB
patch
obsolete
>$ mopac7 me.inp > ******************************************************************************* > ** MOPAC FOR LINUX (PUBLIC DOMAIN VERSION) MTA ATOMKI, Debrecen, 95-JUN-21 ** > ******************************************************************************* > > MNDO CALCULATION RESULTS > > > ******************************************************************************* > * MOPAC: VERSION 7.01 CALC'D. Mon Jun 21 19:47:51 2010 > * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK > * NOLOG - SUPPRESS LOG FILE TRAIL, WHERE POSSIBLE > * MMOK - APPLY MM CORRECTION TO CONH BARRIER > * XYZ - CARTESIAN COORDINATE SYSTEM TO BE USED > * > * > * > * CHARGE ON SYSTEM = 0 > * > * > * > * T= - A TIME OF 3600.0 SECONDS REQUESTED > * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS > * SCFCRT - DEFAULT SCF CRITERION REPLACED BY 0.100E-05 > ***********************************************************************060BY060 > XYZ NOLOG SCFCRT=0.000001 CHARGE=0 GEO-OK MMOK > an automatically generated MOPAC input file. > > > ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE > NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) > (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC > > 1 C > 2 H 1.10000 * 1 > 3 H 1.10000 * 109.49992 * 1 2 > 4 H 1.10000 * 114.08591 * -129.23668 * 1 2 3 > 5 H 1.10000 * 107.96771 * 117.31406 * 1 2 3 > > > CARTESIAN COORDINATES > > NO. ATOM X Y Z > > 1 C 0.0000 0.0000 0.0000 > 2 H 1.1000 0.0000 0.0000 > 3 H -0.3672 1.0369 0.0000 > 4 H -0.4489 -0.6352 0.7778 > 5 H -0.3393 -0.4801 -0.9297 > == symtrz.f SYMAN1 == > == symtrz.f R00001 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00004 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00004 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00015 == > == symtrz.f R00005 == > == symtrz.f R00007 == > == symtrz.f R00007 == > == symtrz.f R00007 == > == symtrz.f R00007 == > == symtrz.f R00007 == > == symtrz.f R00007 == > == symtrz.f R00005 == > == symtrz.f R00005 == > == symtrz.f R00007 == > == symtrz.f R00007 == > == symtrz.f R00007 == > == symtrz.f R00007 == > == symtrz.f R00007 == > == symtrz.f R00007 == > == symtrz.f R00007 == > == symtrz.f R00005 == > == symtrz.f R00008 == > == symtrz.f R00009 == > == symtrz.f R00005 == > == symtrz.f R00006 == > == symtrz.f R00007 == > == symtrz.f R00005 == > == symtrz.f R00016 == > > > MOLECULAR POINT GROUP : CS > H: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) > C: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) > > > RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 4 > > > INTERATOMIC DISTANCES >0 > C 1 H 2 H 3 H 4 H 5 > ------------------------------------------------------------------ > C 1 0.000000 > H 2 1.099996 0.000000 > H 3 1.100000 1.796608 0.000000 > H 4 1.100002 1.845972 1.845974 0.000000 > H 5 1.099997 1.779468 1.779470 1.718029 0.000000 > SCF CRITERION = 0.1000E-05 > CYCLE: 1 TIME: 0.00 TIME LEFT: 3600.0 GRAD.: 30.605 HEAT:-11.22186 > CYCLE: 2 TIME: 0.00 TIME LEFT: 3600.0 GRAD.: 12.362 HEAT:-11.71526 > CYCLE: 3 TIME: 0.00 TIME LEFT: 3600.0 GRAD.: 4.491 HEAT:-11.83393 > CYCLE: 4 TIME: 0.00 TIME LEFT: 3600.0 GRAD.: 3.383 HEAT:-11.86375 > TEST ON GRADIENT SATISFIED > HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 1.00 > > CYCLE: 5 TIME: 0.00 TIME LEFT: 3600.0 GRAD.: 2.950 HEAT:-11.89131 > TEST ON GRADIENT SATISFIED > HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 1.00 > > CYCLE: 6 TIME: 0.00 TIME LEFT: 3600.0 GRAD.: 2.647 HEAT:-11.93673 > HEAT OF FORMATION TEST SATISFIED > PETERS TEST SATISFIED > > ------------------------------------------------------------------------------- > XYZ NOLOG SCFCRT=0.000001 CHARGE=0 GEO-OK MMOK > an automatically generated MOPAC input file. > > > > PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION > SCF FIELD WAS ACHIEVED > > > MNDO CALCULATION > VERSION 7.01 > Mon Jun 21 19:47:52 2010 > > > > > FINAL HEAT OF FORMATION = -11.94001 KCAL > > > TOTAL ENERGY = -185.09106 EV > ELECTRONIC ENERGY = -388.48157 EV > CORE-CORE REPULSION = 203.39052 EV > > IONIZATION POTENTIAL = 13.84768 > NO. OF FILLED LEVELS = 4 > MOLECULAR WEIGHT = 16.043 > > > SCF CALCULATIONS = 15 > COMPUTATION TIME = 0.012 SECONDS > > > > > > ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE > NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) > (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC > > 1 C > 2 H 1.10511 * 1 > 3 H 1.10484 * 109.25792 * 1 2 > 4 H 1.10516 * 109.39260 * -119.24222 * 1 2 3 > 5 H 1.10436 * 109.73483 * 120.25778 * 1 2 3 > > > INTERATOMIC DISTANCES >0 > C 1 H 2 H 3 H 4 H 5 > ------------------------------------------------------------------ > C 1 0.000000 > H 2 1.105111 0.000000 > H 3 1.104842 1.802041 0.000000 > H 4 1.105160 1.803803 1.799144 0.000000 > H 5 1.104357 1.806953 1.805867 1.807559 0.000000 > == symtrz.f SYMAN1 == > == symtrz.f R00001 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00004 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00004 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00006 == > == symtrz.f R00015 == > == symtrz.f R00005 == > == symtrz.f R00003 == > == symtrz.f R00005 == > == symtrz.f R00005 == > == symtrz.f R00007 == > == symtrz.f R00007 == > == symtrz.f R00007 == > == symtrz.f R00007 == > == symtrz.f R00007 == > == symtrz.f R00007 == > == symtrz.f R00007 == > == symtrz.f R00007 == > == symtrz.f R00007 == > == symtrz.f R00007 == > == symtrz.f R00007 == > == symtrz.f R00002 == > == symtrz.f R00005 == > == symtrz.f R00005 == > == symtrz.f R00007 == > == symtrz.f R00003 == > == symtrz.f R00002 == > == symtrz.f R00005 == > == symtrz.f R00005 == > == symtrz.f R00007 == > == symtrz.f R00002 == > == symtrz.f R00005 == > == symtrz.f R00005 == > == symtrz.f R00004 == > == symtrz.f R00004 == > == symtrz.f R00007 == > == symtrz.f R00007 == > == symtrz.f R00007 == > == symtrz.f R00007 == > == symtrz.f R00007 == > == symtrz.f R00007 == > == symtrz.f R00007 == > == symtrz.f R00007 == > == symtrz.f R00007 == > == symtrz.f R00005 == > == symtrz.f R00008 == > == symtrz.f SYMAN2 == > > > MOLECULAR POINT GROUP : ???? > > > EIGENVALUES > > -30.59379 -13.89101 -13.86524 -13.84768 4.36964 4.37966 4.39576 5.93597 > > > NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS > > ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY > 1 C 0.0703 3.9297 > 2 H -0.0176 1.0176 > 3 H -0.0182 1.0182 > 4 H -0.0179 1.0179 > 5 H -0.0166 1.0166 > DIPOLE X Y Z TOTAL > POINT-CHG. -0.000 -0.006 -0.007 0.009 > HYBRID 0.000 0.003 0.003 0.004 > SUM -0.000 -0.003 -0.004 0.005 > > > CARTESIAN COORDINATES > > NO. ATOM X Y Z > > 1 C 0.0111 0.0157 0.0304 > 2 H 1.1162 0.0157 0.0304 > 3 H -0.3533 1.0587 0.0304 > 4 H -0.3559 -0.4936 0.9400 > 5 H -0.3618 -0.5081 -0.8675 > > > ATOMIC ORBITAL ELECTRON POPULATIONS > > 1.22349 0.90205 0.90231 0.90180 1.01763 1.01822 1.01790 1.01659 > > > > TOTAL CPU TIME: 0.01 SECONDS > > == MOPAC DONE == >
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