Help with scanning the potential energy surface of 2 bromobutane

Hello Psi4 forums!

I am running into a problem scanning the dihedral angles of 2-bromobutane. I am able to run the example with hooh found at http://www.psicode.org/psi4manual/master/optking.html

Here is my input.dat file

molecule ch3chbrch2ch3 {
0 1
C -2.532092405024 -0.197114026666 -0.616262212255
C -1.622542153457 0.990153463900 -0.302198724630
C -0.156556316932 0.812901428869 -0.686919804368
C 0.681614407046 2.067261160784 -0.496176576912
H -2.231469865690 -1.090811680994 -0.048705972883
H -2.499909562082 -0.452288830863 -1.689171790389
H -3.577532996714 0.035415388490 -0.359037689296
H -1.683223969865 1.251553262548 0.768520921930
H -1.977557792521 1.879609730141 -0.858240114554
H 0.285665893913 2.870803903896 -1.142511331799
H 1.733384325864 1.895646165778 -0.765407505913
H 0.642291430693 2.415995752113 0.547658041702
BR 0.671662904666 -0.676566694617 0.38677514527
H -0.069864513280 0.436845488595 -1.716878829625
}

set {
basis sto-3g
intrafrag_step_limit 0.1
}

dihedrals = [100,110,120,130]
PES = []

for phi in dihedrals:
my_string = "1 2 3 4 " + str(phi)
set optking fixed_dihedral = $my_string
E = optimize(‘scf’)
PES.append((phi, E))

print “\n\tcc-pVDZ SCF energy as a function of phi\n”
for point in PES:
print “\t%5.1f%20.10f” % (point[0], point[1])

Here is the error I get:

An error has occurred python-side. Traceback (most recent call last):

File “”, line 52, in

TypeError: float argument required, not NoneType

I am very new to psi4 and computational chemistry in general, so I will try to answer questions the best I can!

Thanks!

prattcam

The first dihedral angle didn’t converge, so your first E was None. You can follow an optimization by grepping tilde, as below. You can get the answer you want after increasing the max iterations with set geom_maxiter 100, then it gives the below.

	cc-pVDZ SCF energy as a function of phi

	100.0    -2699.6975748717
	110.0    -2699.6965241691
	120.0    -2699.6962177669
	130.0    -2699.6968532925
>>> grep '~' output.dat 
  --------------------------------------------------------------------------------------------- ~
   Step     Total Energy     Delta E     MAX Force     RMS Force      MAX Disp      RMS Disp    ~
  --------------------------------------------------------------------------------------------- ~
    Convergence Criteria    1.00e-06 *    3.00e-04 *             o    1.20e-03 *             o  ~
  --------------------------------------------------------------------------------------------- ~
      1   -2699.69546114   -2.70e+03      1.12e-01      3.89e-02 o    5.78e-02      1.25e-02 o  ~
      2   -2699.69616184   -7.01e-04      1.12e-01      3.86e-02 o    5.68e-02      1.25e-02 o  ~
      3   -2699.69674248   -5.81e-04      1.12e-01      3.81e-02 o    5.76e-02      1.25e-02 o  ~
      4   -2699.69638525    3.57e-04      1.11e-01      3.75e-02 o    5.76e-02      1.25e-02 o  ~
      5   -2699.69549283    8.92e-04      1.10e-01      3.67e-02 o    5.76e-02      1.25e-02 o  ~
      6   -2699.69410825    1.38e-03      1.08e-01      3.58e-02 o    5.75e-02      1.25e-02 o  ~
      7   -2699.69227464    1.83e-03      1.05e-01      3.48e-02 o    5.73e-02      1.25e-02 o  ~
      8   -2699.69003372    2.24e-03      1.02e-01      3.36e-02 o    5.71e-02      1.25e-02 o  ~
      9   -2699.68742875    2.60e-03      9.88e-02      3.22e-02 o    5.68e-02      1.25e-02 o  ~
     10   -2699.68450651    2.92e-03      9.47e-02      3.08e-02 o    5.64e-02      1.25e-02 o  ~
     11   -2699.68131964    3.19e-03      9.02e-02      2.92e-02 o    5.59e-02      1.25e-02 o  ~
     12   -2699.67794365    3.38e-03      8.53e-02      2.74e-02 o    5.53e-02      1.25e-02 o  ~
     13   -2699.67443582    3.51e-03      7.99e-02      2.56e-02 o    5.45e-02      1.25e-02 o  ~
     14   -2699.67088084    3.55e-03      7.42e-02      2.37e-02 o    5.35e-02      1.25e-02 o  ~
     15   -2699.66737953    3.50e-03      6.82e-02      2.17e-02 o    5.22e-02      1.25e-02 o  ~
     16   -2699.66405176    3.33e-03      6.21e-02      1.97e-02 o    5.05e-02      1.25e-02 o  ~
     17   -2699.66102877    3.02e-03      5.65e-02      1.77e-02 o    4.82e-02      1.25e-02 o  ~
     18   -2699.65846815    2.56e-03      5.08e-02      1.57e-02 o    4.52e-02      1.25e-02 o  ~
     19   -2699.65650820    1.96e-03      4.52e-02      1.38e-02 o    4.15e-02      1.25e-02 o  ~
     20   -2699.65524627    1.26e-03      3.99e-02      1.20e-02 o    3.72e-02      1.25e-02 o  ~
     21   -2699.65473854    5.08e-04      3.49e-02      1.04e-02 o    3.61e-02      1.25e-02 o  ~
     22   -2699.65495737   -2.19e-04      3.03e-02      9.03e-03 o    3.84e-02      1.25e-02 o  ~
     23   -2699.65582162   -8.64e-04      2.62e-02      7.85e-03 o    4.05e-02      1.25e-02 o  ~
     24   -2699.65721503   -1.39e-03      2.27e-02      6.88e-03 o    4.17e-02      1.25e-02 o  ~
     25   -2699.65901114   -1.80e-03      1.97e-02      6.11e-03 o    4.20e-02      1.25e-02 o  ~
     26   -2699.66109267   -2.08e-03      1.72e-02      5.50e-03 o    4.16e-02      1.25e-02 o  ~
     27   -2699.66336153   -2.27e-03      1.52e-02      5.03e-03 o    4.09e-02      1.25e-02 o  ~
     28   -2699.66574113   -2.38e-03      1.36e-02      4.65e-03 o    4.09e-02      1.25e-02 o  ~
     29   -2699.66817697   -2.44e-03      1.28e-02      4.36e-03 o    4.18e-02      1.25e-02 o  ~
     30   -2699.67061595   -2.44e-03      1.25e-02      4.11e-03 o    4.27e-02      1.25e-02 o  ~
     31   -2699.67302896   -2.41e-03      1.21e-02      3.89e-03 o    4.35e-02      1.25e-02 o  ~
     32   -2699.67539232   -2.36e-03      1.17e-02      3.69e-03 o    4.41e-02      1.25e-02 o  ~
     33   -2699.67768783   -2.30e-03      1.12e-02      3.51e-03 o    4.46e-02      1.25e-02 o  ~
     34   -2699.67989950   -2.21e-03      1.07e-02      3.34e-03 o    4.49e-02      1.25e-02 o  ~
     35   -2699.68201333   -2.11e-03      1.01e-02      3.17e-03 o    4.52e-02      1.25e-02 o  ~
     36   -2699.68401684   -2.00e-03      9.55e-03      3.00e-03 o    4.54e-02      1.25e-02 o  ~
     37   -2699.68589928   -1.88e-03      8.91e-03      2.83e-03 o    4.54e-02      1.25e-02 o  ~
     38   -2699.68765194   -1.75e-03      8.40e-03      2.66e-03 o    4.54e-02      1.25e-02 o  ~
     39   -2699.68926847   -1.62e-03      7.93e-03      2.48e-03 o    4.53e-02      1.25e-02 o  ~
     40   -2699.69074488   -1.48e-03      7.40e-03      2.29e-03 o    4.51e-02      1.25e-02 o  ~
     41   -2699.69207832   -1.33e-03      6.80e-03      2.09e-03 o    4.50e-02      1.25e-02 o  ~
     42   -2699.69327025   -1.19e-03      6.14e-03      1.88e-03 o    4.46e-02      1.25e-02 o  ~
     43   -2699.69431764   -1.05e-03      5.43e-03      1.65e-03 o    4.41e-02      1.25e-02 o  ~
     44   -2699.69522041   -9.03e-04      4.69e-03      1.42e-03 o    4.35e-02      1.25e-02 o  ~
     45   -2699.69597757   -7.57e-04      3.93e-03      1.19e-03 o    4.28e-02      1.25e-02 o  ~
     46   -2699.69658754   -6.10e-04      3.16e-03      9.57e-04 o    4.20e-02      1.25e-02 o  ~
     47   -2699.69704878   -4.61e-04      2.39e-03      7.22e-04 o    4.08e-02      1.25e-02 o  ~
     48   -2699.69736066   -3.12e-04      1.62e-03      4.89e-04 o    3.81e-02      1.25e-02 o  ~
     49   -2699.69752579   -1.65e-04      8.98e-04      2.70e-04 o    2.71e-02      1.25e-02 o  ~
     50   -2699.69757001   -4.42e-05      3.07e-04      1.01e-04 o    6.37e-03      2.34e-03 o  ~
  --------------------------------------------------------------------------------------------------------------- ~
   Step         Total Energy             Delta E       MAX Force       RMS Force        MAX Disp        RMS Disp  ~
  --------------------------------------------------------------------------------------------------------------- ~
      1   -2699.695461140569  -2699.695461140569      0.22015497      0.04766962      0.05777360      0.01250255  ~
      2   -2699.696161843305     -0.000700702735      0.21873507      0.04729865      0.05676829      0.01250465  ~
      3   -2699.696742482518     -0.000580639213      0.21659538      0.04675318      0.05762268      0.01250558  ~
      4   -2699.696385251945      0.000357230573      0.21318671      0.04600701      0.05761417      0.01250489  ~
      5   -2699.695492829846      0.000892422098      0.20875249      0.04506751      0.05756355      0.01250526  ~
      6   -2699.694108247613      0.001384582234      0.20330867      0.04393420      0.05746023      0.01250558  ~
      7   -2699.692274641400      0.001833606213      0.19688107      0.04260938      0.05730377      0.01250582  ~
      8   -2699.690033724326      0.002240917074      0.18950186      0.04109698      0.05708855      0.01250598  ~
      9   -2699.687428751242      0.002604973084      0.18121151      0.03940299      0.05680544      0.01250604  ~
     10   -2699.684506508370      0.002922242872      0.17206014      0.03753565      0.05644014      0.01250601  ~
     11   -2699.681319642311      0.003186866059      0.16210943      0.03550579      0.05585786      0.01248784  ~
     12   -2699.677943654821      0.003375987490      0.15148383      0.03333619      0.05526792      0.01248872  ~
     13   -2699.674435820041      0.003507834781      0.14022371      0.03103481      0.05450166      0.01248940  ~
     14   -2699.670880840659      0.003554979382      0.12844201      0.02862401      0.05349889      0.01248987  ~
     15   -2699.667379533527      0.003501307132      0.11627838      0.02613209      0.05217378      0.01248995  ~
     16   -2699.664051757803      0.003327775724      0.10390659      0.02359481      0.05049029      0.01250420  ~
     17   -2699.661028765760      0.003022992043      0.09150610      0.02105047      0.04815359      0.01250241  ~
     18   -2699.658468147685      0.002560618075      0.07937908      0.01856058      0.04516389      0.01250159  ~
     19   -2699.656508199362      0.001959948323      0.06780736      0.01618324      0.04146777      0.01248606  ~
     20   -2699.655246266364      0.001261932997      0.05708137      0.01397832      0.03721162      0.01250113  ~
     21   -2699.654738536825      0.000507729540      0.04742583      0.01199253      0.03608589      0.01250056  ~
     22   -2699.654957372673     -0.000218835849      0.03902497      0.01026372      0.03844600      0.01249943  ~
     23   -2699.655821620051     -0.000864247378      0.03195305      0.00880751      0.04052664      0.01249799  ~
     24   -2699.657215033997     -0.001393413946      0.02618627      0.00761941      0.04167356      0.01249658  ~
     25   -2699.659011139137     -0.001796105140      0.02161766      0.00667701      0.04196670      0.01249546  ~
     26   -2699.661092665863     -0.002081526726      0.01808509      0.00594496      0.04158398      0.01249484  ~
     27   -2699.663361530533     -0.002268864670      0.01540395      0.00538168      0.04088607      0.01249487  ~
     28   -2699.665741132076     -0.002379601543      0.01356180      0.00494616      0.04086787      0.01250382  ~
     29   -2699.668176970790     -0.002435838714      0.01284616      0.00460391      0.04180189      0.01250140  ~
     30   -2699.670615951174     -0.002438980384      0.01249623      0.00432284      0.04271280      0.01249816  ~
     31   -2699.673028962870     -0.002413011696      0.01211250      0.00408411      0.04346432      0.01249482  ~
     32   -2699.675392320826     -0.002363357955      0.01168756      0.00387417      0.04407079      0.01249190  ~
     33   -2699.677687826000     -0.002295505175      0.01121865      0.00368412      0.04455370      0.01248942  ~
     34   -2699.679899499101     -0.002211673101      0.01070493      0.00350750      0.04492682      0.01248741  ~
     35   -2699.682013332937     -0.002113833837      0.01014720      0.00333939      0.04519654      0.01248593  ~
     36   -2699.684016838834     -0.002003505896      0.00954801      0.00317529      0.04536705      0.01248494  ~
     37   -2699.685899275470     -0.001882436636      0.00891126      0.00301068      0.04544113      0.01248441  ~
     38   -2699.687651936148     -0.001752660678      0.00840008      0.00284096      0.04542131      0.01248429  ~
     39   -2699.689268465727     -0.001616529579      0.00793058      0.00266187      0.04531075      0.01248452  ~
     40   -2699.690744883873     -0.001476418146      0.00740398      0.00247037      0.04511181      0.01248500  ~
     41   -2699.692078321260     -0.001333437387      0.00696851      0.00226334      0.04495752      0.01250362  ~
     42   -2699.693270248668     -0.001191927407      0.00644131      0.00204163      0.04459334      0.01250402  ~
     43   -2699.694317637411     -0.001047388743      0.00582887      0.00180730      0.04409794      0.01250340  ~
     44   -2699.695220408440     -0.000902771029      0.00516337      0.00156428      0.04349860      0.01250296  ~
     45   -2699.695977573920     -0.000757165480      0.00446900      0.00131639      0.04280763      0.01250255  ~
     46   -2699.696587537649     -0.000609963729      0.00375636      0.00106608      0.04195123      0.01250255  ~
     47   -2699.697048775754     -0.000461238105      0.00302346      0.00081475      0.04075654      0.01250144  ~
     48   -2699.697360655816     -0.000311880061      0.00226080      0.00056492      0.03813335      0.01250058  ~
     49   -2699.697525793262     -0.000165137446      0.00143994      0.00032487      0.02710494      0.01249997  ~
     50   -2699.697570011336     -0.000044218074      0.00056966      0.00012354      0.00636792      0.00234425  ~
  --------------------------------------------------------------------------------------------------------------- ~
  --------------------------------------------------------------------------------------------- ~
   Step     Total Energy     Delta E     MAX Force     RMS Force      MAX Disp      RMS Disp    ~
  --------------------------------------------------------------------------------------------- ~
    Convergence Criteria    1.00e-06 *    3.00e-04 *             o    1.20e-03 *             o  ~
  --------------------------------------------------------------------------------------------- ~
      1   -2699.69546114   -2.70e+03      9.71e-02      3.39e-02 o    5.76e-02      1.25e-02 o  ~
      2   -2699.69627815   -8.17e-04      9.66e-02      3.33e-02 o    5.63e-02      1.25e-02 o  ~
      3   -2699.69700154   -7.23e-04      9.57e-02      3.25e-02 o    5.74e-02      1.25e-02 o  ~
      4   -2699.69672955    2.72e-04      9.41e-02      3.16e-02 o    5.74e-02      1.25e-02 o  ~
      5   -2699.69591833    8.11e-04      9.19e-02      3.06e-02 o    5.73e-02      1.25e-02 o  ~
      6   -2699.69462094    1.30e-03      8.92e-02      2.95e-02 o    5.72e-02      1.25e-02 o  ~
      7   -2699.69289189    1.73e-03      8.60e-02      2.82e-02 o    5.70e-02      1.25e-02 o  ~
      8   -2699.69078498    2.11e-03      8.22e-02      2.68e-02 o    5.67e-02      1.25e-02 o  ~
      9   -2699.68835772    2.43e-03      7.79e-02      2.52e-02 o    5.62e-02      1.25e-02 o  ~
     10   -2699.68567466    2.68e-03      7.32e-02      2.35e-02 o    5.55e-02      1.25e-02 o  ~
     11   -2699.68282326    2.85e-03      6.81e-02      2.18e-02 o    5.47e-02      1.25e-02 o  ~
     12   -2699.67988159    2.94e-03      6.26e-02      1.99e-02 o    5.36e-02      1.25e-02 o  ~
     13   -2699.67695860    2.92e-03      5.68e-02      1.80e-02 o    5.21e-02      1.25e-02 o  ~
     14   -2699.67418541    2.77e-03      5.08e-02      1.60e-02 o    5.00e-02      1.25e-02 o  ~
     15   -2699.67171081    2.47e-03      4.53e-02      1.41e-02 o    4.71e-02      1.25e-02 o  ~
     16   -2699.66970619    2.00e-03      3.99e-02      1.22e-02 o    4.31e-02      1.25e-02 o  ~
     17   -2699.66831116    1.40e-03      3.47e-02      1.05e-02 o    3.84e-02      1.25e-02 o  ~
     18   -2699.66760939    7.02e-04      2.98e-02      8.90e-03 o    3.60e-02      1.25e-02 o  ~
     19   -2699.66761071   -1.31e-06      2.54e-02      7.56e-03 o    3.72e-02      1.25e-02 o  ~
     20   -2699.66823741   -6.27e-04      2.15e-02      6.45e-03 o    3.94e-02      1.25e-02 o  ~
     21   -2699.66936880   -1.13e-03      1.83e-02      5.58e-03 o    4.05e-02      1.25e-02 o  ~
     22   -2699.67087117   -1.50e-03      1.57e-02      4.91e-03 o    4.06e-02      1.25e-02 o  ~
     23   -2699.67262265   -1.75e-03      1.36e-02      4.40e-03 o    4.07e-02      1.25e-02 o  ~
     24   -2699.67452430   -1.90e-03      1.19e-02      4.01e-03 o    4.10e-02      1.25e-02 o  ~
     25   -2699.67650110   -1.98e-03      1.10e-02      3.71e-03 o    4.21e-02      1.25e-02 o  ~
     26   -2699.67849781   -2.00e-03      1.04e-02      3.46e-03 o    4.29e-02      1.25e-02 o  ~
     27   -2699.68047262   -1.97e-03      9.97e-03      3.24e-03 o    4.35e-02      1.25e-02 o  ~
     28   -2699.68239255   -1.92e-03      9.46e-03      3.05e-03 o    4.40e-02      1.25e-02 o  ~
     29   -2699.68423466   -1.84e-03      8.92e-03      2.87e-03 o    4.43e-02      1.25e-02 o  ~
     30   -2699.68598015   -1.75e-03      8.33e-03      2.70e-03 o    4.46e-02      1.25e-02 o  ~
     31   -2699.68761344   -1.63e-03      7.94e-03      2.53e-03 o    4.48e-02      1.25e-02 o  ~
     32   -2699.68912212   -1.51e-03      7.55e-03      2.37e-03 o    4.48e-02      1.25e-02 o  ~
     33   -2699.69049694   -1.37e-03      7.12e-03      2.19e-03 o    4.47e-02      1.25e-02 o  ~
     34   -2699.69173122   -1.23e-03      6.61e-03      2.01e-03 o    4.45e-02      1.25e-02 o  ~
     35   -2699.69282252   -1.09e-03      6.03e-03      1.82e-03 o    4.43e-02      1.25e-02 o  ~
     36   -2699.69377077   -9.48e-04      5.38e-03      1.61e-03 o    4.39e-02      1.25e-02 o  ~
     37   -2699.69457735   -8.07e-04      4.67e-03      1.39e-03 o    4.35e-02      1.25e-02 o  ~
     38   -2699.69524397   -6.67e-04      3.94e-03      1.17e-03 o    4.29e-02      1.25e-02 o  ~
     39   -2699.69576894   -5.25e-04      3.17e-03      9.40e-04 o    4.21e-02      1.25e-02 o  ~
     40   -2699.69615160   -3.83e-04      2.41e-03      7.15e-04 o    4.09e-02      1.25e-02 o  ~
     41   -2699.69639143   -2.40e-04      1.66e-03      4.99e-04 o    3.54e-02      1.25e-02 o  ~
     42   -2699.69649298   -1.02e-04      9.31e-04      3.00e-04 o    1.76e-02      7.78e-03 o  ~
     43   -2699.69650727   -1.43e-05      3.65e-04      1.22e-04 o    9.81e-03      4.04e-03 o  ~
     44   -2699.69651189   -4.61e-06      1.07e-04 *    3.88e-05 o    9.18e-03      3.46e-03 o  ~
     45   -2699.69651233   -4.44e-07 *    8.68e-05 *    3.10e-05 o    1.96e-02      7.29e-03 o  ~
  --------------------------------------------------------------------------------------------------------------- ~
   Step         Total Energy             Delta E       MAX Force       RMS Force        MAX Disp        RMS Disp  ~
  --------------------------------------------------------------------------------------------------------------- ~
      1   -2699.695461140569  -2699.695461140569      0.19039357      0.04138350      0.05757278      0.01250282  ~
      2   -2699.696278150331     -0.000817009761      0.18754596      0.04068543      0.05628681      0.01250510  ~
      3   -2699.697001535985     -0.000723385655      0.18406842      0.03982358      0.05740405      0.01250589  ~
      4   -2699.696729553450      0.000271982535      0.17928663      0.03876906      0.05740269      0.01250525  ~
      5   -2699.695918327131      0.000811226319      0.17350621      0.03752958      0.05734192      0.01250556  ~
      6   -2699.694620937276      0.001297389855      0.16675041      0.03610506      0.05720474      0.01250580  ~
      7   -2699.692891892685      0.001729044591      0.15905576      0.03449928      0.05698675      0.01250594  ~
      8   -2699.690784981430      0.002106911255      0.15046735      0.03271835      0.05667282      0.01250595  ~
      9   -2699.688357723774      0.002427257656      0.14104279      0.03077156      0.05623844      0.01250584  ~
     10   -2699.685674656620      0.002683067154      0.13085558      0.02867199      0.05552750      0.01248662  ~
     11   -2699.682823262580      0.002851394040      0.12004683      0.02644606      0.05473131      0.01248785  ~
     12   -2699.679881587971      0.002941674609      0.10868648      0.02410786      0.05362804      0.01248886  ~
     13   -2699.676958597193      0.002922990778      0.09693266      0.02168952      0.05209079      0.01248959  ~
     14   -2699.674185414276      0.002773182917      0.08499281      0.01923381      0.05001545      0.01250370  ~
     15   -2699.671710813177      0.002474601099      0.07310646      0.01679111      0.04705064      0.01250327  ~
     16   -2699.669706186847      0.002004626329      0.06164943      0.01443832      0.04314069      0.01248850  ~
     17   -2699.668311158805      0.001395028042      0.05099854      0.01225273      0.03843132      0.01248873  ~
     18   -2699.667609390686      0.000701768120      0.04146311      0.01029902      0.03600180      0.01250000  ~
     19   -2699.667610705442     -0.000001314756      0.03328999      0.00862691      0.03723847      0.01249858  ~
     20   -2699.668237410133     -0.000626704691      0.02658475      0.00725860      0.03943881      0.01249709  ~
     21   -2699.669368796388     -0.001131386256      0.02129758      0.00618251      0.04050944      0.01249592  ~
     22   -2699.670871168571     -0.001502372183      0.01726887      0.00536249      0.04064071      0.01249529  ~
     23   -2699.672622645944     -0.001751477373      0.01428233      0.00474839      0.04073403      0.01249533  ~
     24   -2699.674524296663     -0.001901650719      0.01211491      0.00428784      0.04102842      0.01249598  ~
     25   -2699.676501098932     -0.001976802270      0.01096279      0.00393516      0.04209391      0.01249699  ~
     26   -2699.678497805456     -0.001996706523      0.01043836      0.00365533      0.04293343      0.01249814  ~
     27   -2699.680472621265     -0.001974815809      0.00997106      0.00342318      0.04352172      0.01249267  ~
     28   -2699.682392546053     -0.001919924788      0.00946114      0.00322207      0.04398608      0.01249074  ~
     29   -2699.684234664838     -0.001842118786      0.00891660      0.00304048      0.04434820      0.01248870  ~
     30   -2699.685980151405     -0.001745486567      0.00833306      0.00287134      0.04461103      0.01248707  ~
     31   -2699.687613439190     -0.001633287786      0.00794461      0.00270875      0.04475500      0.01248631  ~
     32   -2699.689122117763     -0.001508678572      0.00755140      0.00254647      0.04478952      0.01248610  ~
     33   -2699.690496942660     -0.001374824897      0.00733219      0.00237847      0.04471594      0.01248635  ~
     34   -2699.691731223552     -0.001234280893      0.00705655      0.00219762      0.04453966      0.01248824  ~
     35   -2699.692822520207     -0.001091296655      0.00665520      0.00199953      0.04425652      0.01248843  ~
     36   -2699.693770766403     -0.000948246196      0.00612940      0.00178357      0.04387867      0.01248914  ~
     37   -2699.694577350445     -0.000806584042      0.00550537      0.00155306      0.04351197      0.01250236  ~
     38   -2699.695243970934     -0.000666620489      0.00482523      0.00131376      0.04292648      0.01250199  ~
     39   -2699.695768939858     -0.000524968923      0.00410452      0.00107072      0.04210539      0.01250160  ~
     40   -2699.696151595242     -0.000382655384      0.00336337      0.00082915      0.04090882      0.01250091  ~
     41   -2699.696391425034     -0.000239829792      0.00259578      0.00059491      0.03540441      0.01250016  ~
     42   -2699.696492983434     -0.000101558401      0.00170910      0.00036813      0.01761705      0.00777633  ~
     43   -2699.696507273221     -0.000014289786      0.00068770      0.00014906      0.00980862      0.00403840  ~
     44   -2699.696511886164     -0.000004612943      0.00021298      0.00004708      0.00917738      0.00346272  ~
     45   -2699.696512330256     -0.000000444093      0.00016820      0.00003744      0.01957328      0.00728590  ~
  --------------------------------------------------------------------------------------------------------------- ~
  --------------------------------------------------------------------------------------------- ~
   Step     Total Energy     Delta E     MAX Force     RMS Force      MAX Disp      RMS Disp    ~
  --------------------------------------------------------------------------------------------- ~
    Convergence Criteria    1.00e-06 *    3.00e-04 *             o    1.20e-03 *             o  ~
  --------------------------------------------------------------------------------------------- ~
      1   -2699.69651233   -2.70e+03      1.45e-02      5.05e-03 o    5.82e-02      1.25e-02 o  ~
      2   -2699.69604797    4.64e-04      9.97e-03      3.24e-03 o    4.09e-02      1.25e-02 o  ~
      3   -2699.69583162    2.16e-04      6.74e-03      2.08e-03 o    3.47e-02      1.25e-02 o  ~
      4   -2699.69575890    7.27e-05      3.86e-03      1.15e-03 o    3.93e-02      1.25e-02 o  ~
      5   -2699.69591123   -1.52e-04      2.26e-03      6.90e-04 o    4.00e-02      1.25e-02 o  ~
      6   -2699.69608931   -1.78e-04      1.34e-03      4.38e-04 o    3.96e-02      1.25e-02 o  ~
      7   -2699.69619649   -1.07e-04      8.54e-04      2.76e-04 o    1.96e-02      1.04e-02 o  ~
      8   -2699.69621407   -1.76e-05      3.69e-04      1.24e-04 o    7.97e-03      3.28e-03 o  ~
      9   -2699.69621691   -2.84e-06      1.31e-04 *    4.53e-05 o    3.26e-03      1.22e-03 o  ~
     10   -2699.69621780   -8.94e-07 *    3.99e-05 *    1.43e-05 o    8.21e-04 *    3.33e-04 o  ~
  --------------------------------------------------------------------------------------------------------------- ~
   Step         Total Energy             Delta E       MAX Force       RMS Force        MAX Disp        RMS Disp  ~
  --------------------------------------------------------------------------------------------------------------- ~
      1   -2699.696512330273  -2699.696512330273      0.02923819      0.00623745      0.05817387      0.01249779  ~
      2   -2699.696047967320      0.000464362953      0.01842287      0.00397892      0.04087736      0.01249611  ~
      3   -2699.695831621367      0.000216345953      0.01165371      0.00254298      0.03469993      0.01250036  ~
      4   -2699.695758901362      0.000072720005      0.00588054      0.00136598      0.03933577      0.01250066  ~
      5   -2699.695911234289     -0.000152332927      0.00312772      0.00079316      0.04002548      0.01250078  ~
      6   -2699.696089311545     -0.000178077256      0.00189758      0.00049825      0.03963853      0.01250065  ~
      7   -2699.696196489402     -0.000107177857      0.00140097      0.00032696      0.01962385      0.01037384  ~
      8   -2699.696214066221     -0.000017576819      0.00067020      0.00014997      0.00796516      0.00328138  ~
      9   -2699.696216907595     -0.000002841374      0.00024303      0.00005452      0.00326103      0.00122182  ~
     10   -2699.696217801710     -0.000000894115      0.00006987      0.00001678      0.00082055      0.00033287  ~
  --------------------------------------------------------------------------------------------------------------- ~
  --------------------------------------------------------------------------------------------- ~
   Step     Total Energy     Delta E     MAX Force     RMS Force      MAX Disp      RMS Disp    ~
  --------------------------------------------------------------------------------------------- ~
    Convergence Criteria    1.00e-06 *    3.00e-04 *             o    1.20e-03 *             o  ~
  --------------------------------------------------------------------------------------------- ~
      1   -2699.69621780   -2.70e+03      1.49e-02      5.20e-03 o    5.82e-02      1.25e-02 o  ~
      2   -2699.69605962    1.58e-04      1.04e-02      3.39e-03 o    4.27e-02      1.25e-02 o  ~
      3   -2699.69603482    2.48e-05      6.99e-03      2.15e-03 o    3.49e-02      1.25e-02 o  ~
      4   -2699.69612686   -9.20e-05      3.96e-03      1.18e-03 o    3.94e-02      1.25e-02 o  ~
      5   -2699.69638669   -2.60e-04      2.26e-03      6.94e-04 o    4.02e-02      1.25e-02 o  ~
      6   -2699.69663866   -2.52e-04      1.29e-03      4.28e-04 o    4.00e-02      1.25e-02 o  ~
      7   -2699.69679670   -1.58e-04      9.68e-04      2.44e-04 o    1.99e-02      1.03e-02 o  ~
      8   -2699.69684444   -4.77e-05      3.58e-04      8.44e-05 o    6.60e-03      2.63e-03 o  ~
      9   -2699.69685360   -9.16e-06      9.38e-05 *    2.44e-05 o    1.07e-02      4.02e-03 o  ~
     10   -2699.69685329    3.14e-07 *    2.07e-04 *    5.68e-05 o    3.24e-02      1.25e-02 o  ~
  --------------------------------------------------------------------------------------------------------------- ~
   Step         Total Energy             Delta E       MAX Force       RMS Force        MAX Disp        RMS Disp  ~
  --------------------------------------------------------------------------------------------------------------- ~
      1   -2699.696217801678  -2699.696217801678      0.03006139      0.00641419      0.05819260      0.01249596  ~
      2   -2699.696059615526      0.000158186152      0.01924979      0.00415365      0.04273533      0.01249680  ~
      3   -2699.696034823621      0.000024791906      0.01201862      0.00262569      0.03485917      0.01249965  ~
      4   -2699.696126862226     -0.000092038606      0.00593871      0.00139156      0.03936267      0.01249917  ~
      5   -2699.696386685578     -0.000259823351      0.00300101      0.00078867      0.04018728      0.01249958  ~
      6   -2699.696638657140     -0.000251971562      0.00169167      0.00047778      0.04000738      0.01249898  ~
      7   -2699.696796704487     -0.000158047347      0.00108323      0.00027939      0.01994773      0.01034860  ~
      8   -2699.696844441850     -0.000047737363      0.00036891      0.00009621      0.00659937      0.00262880  ~
      9   -2699.696853602850     -0.000009161000      0.00009379      0.00002693      0.01065276      0.00401970  ~
     10   -2699.696853288889      0.000000313961      0.00020723      0.00005721      0.03239514      0.01250065  ~
  --------------------------------------------------------------------------------------------------------------- ~

Thank you for your help!