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#967 moo format (Mopac output) input crashes OpenBabel-2.3.2\obgui.exe
Running under Win7, the following file taken as input crashes OpenBabel-2.3.2\obgui.exe:
Site#: 87 For non-commercial use only Version 15.229W 32BITS
Cite this work as:
(a) MOPAC2012, James J. P. Stewart, Stewart Computational Chemistry,
Version 15.229W web: HTTP://OpenMOPAC.net Days remaining: 326
AND
(b) Maia, J.D.C., et al., J. Chem. Theory Comput. 2012, 8, 3072-3081.
DOI: 10.1021/ct3004645.
MOPAC2012
AM1 CALCULATION RESULTS
- CALCULATION DONE: Fri Sep 25 16:57:23 2015 *
- AM1 - The AM1 Hamiltonian to be used
- T= - A TIME OF 172800.0 SECONDS REQUESTED
- DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS
AM1
--- C:\MOPAC.dir\MeOH_test.pdb ---
MOPAC input generated by Facio 19.1.4
ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 O 0.01000000 * -0.00300000 * 0.00000000 *
2 C 1.42400000 * -0.00400000 * 0.00000000 *
3 H 1.68600000 * 1.06200000 * 0.00100000 *
4 H 1.80600000 * -0.49100000 * 0.90300000 *
5 H 1.80600000 * -0.48900000 * -0.90300000 *
6 H -0.32900000 * -0.91900000 * -0.00300000 *
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 O 0.0100 -0.0030 0.0000
2 C 1.4240 -0.0040 0.0000
3 H 1.6860 1.0620 0.0010
4 H 1.8060 -0.4910 0.9030
5 H 1.8060 -0.4890 -0.9030
6 H -0.3290 -0.9190 -0.0030
===================== shared-memory parallel CPU Section ======================
** **
** MOPAC calculations will run in shared-memory parallel CPUs **
** **
** Number of Threads = 2 **
** **
** **
** For information on this work, see: **
** **
** Maia, J.D.C., et al., J. Chem. Theory Comput. 2012, 8, 3072-3081. **
** DOI: 10.1021/ct3004645. **
** **
===================== shared-memory parallel CPU Section ======================
H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
Empirical Formula: C H4 O = 6 atoms
MOLECULAR POINT GROUP : Cs
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 7
Geometry optimization using EF
DIAGONAL MATRIX USED AS START HESSIAN
CYCLE: 1 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 47.504 HEAT: -55.99889
CYCLE: 2 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 28.130 HEAT: -56.58412
CYCLE: 3 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 16.700 HEAT: -56.88593
CYCLE: 4 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 19.239 HEAT: -56.90030
CYCLE: 5 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 19.043 HEAT: -56.91750
CYCLE: 6 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 6.533 HEAT: -57.02012
CYCLE: 7 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 5.460 HEAT: -57.03173
CYCLE: 8 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 2.285 HEAT: -57.04181
CYCLE: 9 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 2.583 HEAT: -57.04692
CYCLE: 10 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 2.497 HEAT: -57.05054
CYCLE: 11 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 0.673 HEAT: -57.05291
GRADIENT = 0.67290 IS LESS THAN CUTOFF = 1.00000
AM1
--- C:\MOPAC.dir\MeOH_test.pdb ---
MOPAC input generated by Facio 19.1.4
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
AM1 CALCULATION
MOPAC2012 (Version: 15.229W)
Fri Sep 25 16:57:23 2015
No. of days left = 326
FINAL HEAT OF FORMATION = -57.05291 KCAL/MOL = -238.70937 KJ/MOL
TOTAL ENERGY = -504.00573 EV
ELECTRONIC ENERGY = -1070.07688 EV POINT GROUP: Cs
CORE-CORE REPULSION = 566.07115 EV
COSMO AREA = 66.14 SQUARE ANGSTROMS
COSMO VOLUME = 47.24 CUBIC ANGSTROMS
GRADIENT NORM = 0.67290
IONIZATION POTENTIAL = 11.134224 EV
HOMO LUMO ENERGIES (EV) = -11.134 3.782
NO. OF FILLED LEVELS = 7
MOLECULAR WEIGHT = 32.042
MOLECULAR DIMENSIONS (Angstroms)
Atom Atom Distance
H 6 H 3 2.81896
O 1 H 5 1.87905
H 4 H 5 1.59724
SCF CALCULATIONS = 14
WALL-CLOCK TIME = 0.047 SECONDS
COMPUTATION TIME = 0.062 SECONDS
ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 O 0.00160519 * 0.00044948 * -0.00012544 *
2 C 1.41171949 * -0.00175602 * 0.00021003 *
3 H 1.70503109 * 1.07793158 * 0.00114058 *
4 H 1.81133147 * -0.50897670 * 0.91375057 *
5 H 1.81146437 * -0.50680006 * -0.91451558 *
6 H -0.28298690 * -0.92064469 * -0.00260083 *
CARTESIAN COORDINATES
1 O 0.001605191 0.000449475 -0.000125442
2 C 1.411719494 -0.001756017 0.000210032
3 H 1.705031094 1.077931583 0.001140585
4 H 1.811331472 -0.508976701 0.913750566
5 H 1.811464373 -0.506800064 -0.914515575
6 H -0.282986899 -0.920644691 -0.002600833
Empirical Formula: C H4 O = 6 atoms
MOLECULAR POINT GROUP : Cs
EIGENVALUES
-37.85011 -26.98114 -18.28364 -15.44859 -15.29172 -12.49759 -11.13422 3.78175
4.08962 4.22766 4.52341 6.24221
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop
1 O -0.325646 6.3256 1.87036 4.45529
2 C -0.073412 4.0734 1.23551 2.83790
3 H 0.098038 0.9020 0.90196
4 H 0.052883 0.9471 0.94712
5 H 0.052784 0.9472 0.94722
6 H 0.195352 0.8046 0.80465
DIPOLE X Y Z TOTAL
POINT-CHG. 0.956 -0.614 -0.002 1.137
HYBRID 0.105 -0.610 -0.002 0.619
SUM 1.062 -1.225 -0.003 1.621
ATOMIC ORBITAL ELECTRON POPULATIONS Atom s px py pz 1 O 1.87036 1.19531 1.28789 1.97208 2 C 1.23551 0.82719 1.02369 0.98701 3 H 0.90196 4 H 0.94712 5 H 0.94722 6 H 0.80465
- *
- JOB ENDED NORMALLY *
- *
TOTAL JOB TIME: 0.05 SECONDS
== MOPAC DONE ==
Here is the file.