molecule.molecule.engrad

#
# Number of atoms
#
        24
#
# The current total energy in Eh
#
    -34.842557317018
#
# The current gradient in Eh/bohr
#
       0.010521123236
       0.003105602850
       0.002131208967
       0.014878992721
      -0.018352509420
      -0.013961124009
      -0.002401734531
      -0.009317166530
      -0.004665470322
      -0.009333707886
      -0.005615442239
      -0.003790128769
      -0.005024976954
      -0.008797493720
       0.003281462862
      -0.003239840752
      -0.004461744376
       0.027583093771
       0.007582890011
       0.002486194951
       0.006412233406
       0.021877326236
      -0.020773427629
      -0.041678472599
      -0.033402041126
       0.082077656391
      -0.047172879968
       0.023692773554
      -0.060610675039
       0.035026086586
      -0.018615370243
       0.017925596613
       0.052279486736
      -0.003610227781
       0.004329218273
      -0.002554497980
      -0.005647648893
       0.000477285575
       0.003560148369
      -0.002917020774
      -0.002429125936
      -0.000208811808
       0.003627592054
       0.002991225206
       0.004015340089
       0.000416190707
       0.004796557434
      -0.000879850583
       0.002167267947
       0.000001510867
       0.000638033409
      -0.000991474220
       0.003549442323
      -0.000997730473
       0.005892312828
       0.002624528993
       0.001014644179
       0.001215434819
       0.005365210169
      -0.000702294364
      -0.003198525586
       0.004355443688
      -0.002352942282
      -0.002917054612
      -0.003311969044
      -0.002069252565
      -0.001156217361
      -0.002326081266
      -0.006350768088
       0.000583936606
       0.001910161866
      -0.008557514564
#
# The atomic numbers and current coordinates in Bohr
#
   6     1.8942615   -0.2952130    0.1412570
   6     4.7795142   -0.2193972    0.1315627
   6     5.6717295    2.4087583    0.9526487
   6     8.2906631    2.7006454   -0.1808846
   6     8.2053231    1.2641323   -2.6748128
   6     6.1212387   -0.7565708   -2.3970042
   6     4.4257575   -0.7684004   -4.7362017
   8     7.2506146   -3.2028590   -2.1728071
   6     6.9560819   -3.6997436    0.3436089
   7     7.8706526   -5.8252131    1.3023992
   8     5.7082768   -2.0488033    1.8873640
   1     1.0978931    1.1461189   -1.1139747
   1     1.1696271    0.0632869    2.0480096
   1     1.1705720   -2.1455384   -0.4314434
   1     5.7457879    2.6012080    3.0128659
   1     4.4287432    3.8852013    0.2014259
   1     9.7196551    1.8876852    1.0745361
   1     8.7581814    4.6959694   -0.4696725
   1    10.0586720    0.4459565   -3.1000957
   1     7.7465732    2.5970317   -4.1940393
   1     3.5101474    1.0654087   -5.0196984
   1     2.9608985   -2.2246045   -4.5990076
   1     5.5206837   -1.2164734   -6.4358970
   1     8.7170421   -6.7552418   -0.1700565