A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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#
# Number of atoms
#
18
#
# The current total energy in Eh
#
-25.474385516520
#
# The current gradient in Eh/bohr
#
-0.000136215505
-0.000372377899
0.000001125693
-0.000132249935
0.000376634673
0.000002669203
0.000357078532
-0.000224212188
0.000007912916
-0.000003964442
0.000017074061
-0.000008976009
-0.000353164526
-0.000221756001
0.000006723727
0.000135880120
0.000372858276
0.000002848800
0.000131832079
-0.000373743978
0.000001854847
-0.000350246704
0.000220407573
0.000009477425
0.000002173643
-0.000012418889
-0.000013471275
0.000348731937
0.000220360870
0.000011264482
-0.000020605813
-0.000175411648
0.000006625481
-0.000021212117
0.000174448040
0.000000948031
0.000114956161
0.000060577107
-0.000013873284
-0.000115141875
0.000061148015
-0.000002672329
0.000020795481
0.000175133815
0.000005963698
0.000021199049
-0.000175385467
-0.000000735846
-0.000115264276
-0.000061390100
-0.000010707029
0.000115418193
-0.000061946260
-0.000006978532
#
# The atomic numbers and current coordinates in Bohr
#
6 4.5571258 -1.3287702 -0.0053890
6 4.5586789 1.3246830 -0.0046449
6 2.3301840 2.6290412 -0.0054059
6 -0.0043626 1.3419232 -0.0066633
6 -2.3374022 2.6317647 -0.0063895
6 -4.5674083 1.3299860 -0.0071734
6 -4.5689557 -1.3234642 -0.0086870
6 -2.3404501 -2.6278162 -0.0090882
6 -0.0059212 -1.3406585 -0.0078041
6 2.3271077 -2.6305315 -0.0071662
1 6.3357317 -2.3312669 -0.0045097
1 6.3384594 2.3250895 -0.0035117
1 2.3219079 4.6720601 -0.0051436
1 -2.3267515 4.6747709 -0.0055138
1 -6.3460252 2.3324659 -0.0065981
1 -6.3487246 -2.3238910 -0.0095580
1 -2.3321575 -4.6708323 -0.0104583
1 2.3164424 -4.6735365 -0.0081448