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!
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 ~
--------------------------------------------------------------------------------------------------------------- ~