Geometry
Energy
tensormol02
-3981.1064954816957 Ha
Force
tensormol02
1 0.03704576 -0.02366450 -0.00640174
2 -0.00746861 0.01860535 -0.07850130
3 0.00992332 0.04153650 0.06798120
4 -0.05037183 -0.00085221 -0.13135111
5 0.00345507 -0.00940694 -0.00255913
6 -0.02455684 -0.00301284 0.02875925
7 0.03292066 -0.07855574 0.02544399
8 0.02285270 -0.00386520 0.06293014
9 -0.01975938 -0.01930786 -0.03467716
10 -0.13858416 0.07899330 -0.13305785
11 -0.00627540 -0.02480031 0.00449413
12 0.01718479 0.03005285 -0.00562200
13 0.10580604 -0.25141632 -0.08285876
14 0.03020122 0.05548823 -0.02327780
15 0.02685771 -0.00551880 0.04585239
16 0.08442182 0.18186891 -0.04510016
17 0.02912812 -0.00677137 0.07074071
18 -0.02072705 -0.01171120 0.07818359
19 -0.15125631 0.01605080 0.25758393
20 -0.00027430 0.02928492 0.02104533
21 -0.08654371 0.00668699 -0.02327046
22 -0.01716764 0.00284778 0.01854513
23 0.00132299 -0.00727326 -0.04923828
24 -0.04217947 0.05028628 0.01113794
25 0.12846471 -0.05420747 -0.02024040
26 0.04430520 0.03889806 -0.00395433
27 0.03893779 -0.03466068 0.14375895
28 -0.04399012 -0.04905804 0.00977554
29 -0.04216828 0.04813720 -0.03904217
30 0.01716985 -0.02660455 -0.01228531
31 -0.00567426 0.05450864 -0.03579812
32 -0.00210453 0.00353552 -0.01956920
33 -0.02586215 -0.14824478 -0.01717046
34 -0.05459456 -0.00812940 0.05892875
35 -0.04852761 0.02171746 0.02765123
36 -0.04973087 0.01222980 0.04628001
37 -0.00246652 -0.00909606 -0.15862591
38 0.04297704 -0.04774687 0.02451991
39 -0.00943802 0.00647153 0.00309766
40 0.01650844 0.00744238 -0.03736023
41 0.04854698 0.00682328 0.00755510
42 -0.02288678 -0.02510431 -0.01372558
43 -0.10368667 -0.00699060 0.02348217
44 -0.00231640 0.06469247 -0.01958869
45 0.17809581 -0.00843390 -0.08315001
46 0.04646139 0.03576108 0.03616739
47 0.20647754 -0.02000054 -0.00744160
48 -0.01522345 -0.07529910 -0.00863729
49 0.04603948 0.06890966 -0.01287127
50 -0.29312823 0.11844322 0.05609670
51 0.06898112 -0.06405556 0.01616358
52 0.03043493 0.00936227 0.06749632
53 -0.01566128 -0.00579472 -0.03115111
54 0.00265878 -0.01187315 0.02766649
55 -0.00183043 0.02959735 -0.06970639
56 0.02061248 0.05352231 -0.04808405
57 0.00703597 -0.02349724 0.00448045
58 0.00906410 -0.01757372 0.01278764
59 -0.00664403 -0.02801028 0.02284096
60 0.00861686 -0.01471103 -0.05485659
61 -0.00267689 0.03082335 0.01673937
62 -0.01308358 0.02051109 -0.01610617
63 0.00926315 0.02300034 0.00646027
64 0.02545910 -0.00447843 0.02433159
65 0.00550062 0.02352096 -0.01754539
66 0.04089801 -0.01275606 0.00474929
67 -0.01064975 -0.01400462 -0.02282739
68 0.00809363 0.02646562 -0.01423182
69 -0.01583880 -0.01561533 -0.01482753
70 -0.01931625 0.01120361 0.02480733
71 -0.00922609 0.00193084 0.02382365
72 -0.00072509 0.01548220 0.02370985
73 0.03187842 -0.00955337 -0.00732387
74 0.01591995 -0.01731943 -0.00213471
75 -0.00924928 -0.02381205 0.01429762
76 -0.01609990 -0.02473625 -0.01152139
77 -0.02856315 -0.00073203 0.00324742
78 -0.05247594 0.00919899 0.00212953
79 -0.02033910 0.00657303 0.00595562
80 0.02411890 -0.01540200 0.00402333
81 0.02353773 -0.01681959 -0.01179690
82 -0.02909711 0.01341233 -0.00779411
83 0.01866286 0.01408353 -0.02079847
84 -0.01920205 -0.01197211 -0.00040711
85 -0.00819915 0.00448978 0.02076783
Geometry Optimization
tensormol02
Energy: -3981.4573185343725 Ha
1 P -17.578917 45.398769 8.837811
2 P -12.159248 45.003609 7.800162
3 P -9.970980 47.101935 8.790457
4 C -15.197707 50.205122 7.742007
5 N -14.522422 51.332906 7.617692
6 O -16.739003 46.974389 11.992106
7 S -7.406235 48.475411 19.664269
8 C -14.551047 49.830547 9.824241
9 N -15.300001 49.409643 8.816737
10 O -16.403199 45.142966 10.274257
11 C -13.802381 50.988465 9.846307
12 N -13.129047 52.900170 8.619246
13 O -17.936323 46.916183 8.920348
14 C -13.823746 51.760418 8.670618
15 N -13.168020 51.155086 11.047456
16 O -18.681729 44.441201 9.163178
17 C -13.517513 50.110480 11.748240
18 N -14.352236 49.265120 11.068703
19 O -16.647204 45.070494 7.662309
20 C -14.612596 47.918140 11.458545
21 N -8.537084 51.671192 12.753251
22 O -13.599630 47.053729 11.020281
23 C -15.928283 47.355144 10.922386
24 N -6.530466 50.333310 16.130283
25 O -13.504142 45.136299 8.524653
26 C -15.487202 46.100613 10.118132
27 O -12.160094 45.369652 6.388521
28 C -14.150068 45.783110 10.756053
29 O -11.225408 44.065088 8.441890
30 C -13.262525 44.942807 9.903258
31 O -11.565663 46.842414 8.714875
32 C -9.255106 48.418962 12.120882
33 O -9.756399 48.752950 8.693785
34 C -10.223646 47.536699 11.314976
35 O -9.115300 46.325984 7.945727
36 C -9.852963 48.690447 13.492872
37 O -9.563347 46.795656 10.322630
38 C -7.920820 47.713105 12.295612
39 O -10.171132 50.463307 11.048614
40 C -8.983412 49.742557 11.325873
41 O -6.777520 50.473326 11.980245
42 C -7.980824 50.682753 12.037673
43 O -8.623096 50.965224 15.556714
44 C -7.814042 52.676179 13.520008
45 O -5.014399 47.758861 18.899683
46 C -6.785652 52.080155 14.468876
47 C -7.418669 51.077964 15.430200
48 C -6.948083 49.323321 17.074568
49 C -6.956653 49.819538 18.526552
50 C -5.900278 47.538552 19.691293
51 C -5.735163 46.425259 20.714409
52 H -15.727819 49.894784 6.853574
53 H -12.638190 53.228340 9.429812
54 H -13.199204 53.470953 7.802535
55 H -13.240786 49.877352 12.757607
56 H -14.641802 47.935204 12.537064
57 H -16.482882 47.997147 10.247032
58 H -17.288885 46.276636 11.605851
59 H -15.430731 46.317932 9.042880
60 H -14.346883 45.267584 11.691401
61 H -13.392841 43.889014 10.109014
62 H -12.210500 45.227879 10.009276
63 H -10.720886 46.840621 11.979756
64 H -10.988341 48.116531 10.788065
65 H -9.851724 47.757113 14.061981
66 H -10.883183 49.026401 13.434699
67 H -9.255900 49.405303 14.056940
68 H -8.045228 46.673873 12.613042
69 H -7.328426 48.218084 13.062442
70 H -7.354079 47.737234 11.361430
71 H -8.510403 49.457721 10.388812
72 H -10.921580 50.124923 11.562925
73 H -9.537042 51.739481 12.680944
74 H -8.554034 53.231507 14.084469
75 H -7.312770 53.360189 12.832801
76 H -6.330664 52.883846 15.061131
77 H -5.988914 51.596766 13.904992
78 H -5.545660 50.546585 16.067037
79 H -6.274221 48.474036 17.028471
80 H -7.946965 48.999984 16.800442
81 H -7.690950 50.615859 18.667085
82 H -5.972502 50.161807 18.838646
83 H -6.610885 46.314760 21.361201
84 H -4.849548 46.635133 21.321443
85 H -5.538951 45.486191 20.188734
of 2
Conformation Search
tensormol02 - 10
Energy: -3981.2054676326798 Ha
1 P 0.685825 -0.603987 -3.011643
2 P -2.820912 0.400556 -3.410888
3 P -4.780473 -1.454736 -2.185528
4 C -0.838777 6.197664 0.406040
5 N -0.178758 7.258848 0.864987
6 O 2.341705 1.955477 -3.196251
7 S -3.614979 -1.327052 7.118130
8 C 0.689290 5.672491 -1.066263
9 N -0.479064 5.316845 -0.544133
10 O 0.326985 0.553527 -1.547856
11 C 1.458646 6.797332 -0.742261
12 N 1.666175 8.684323 0.748594
13 O 1.791692 -1.355848 -2.266027
14 C 0.973106 7.609983 0.292190
15 N 2.620344 6.843672 -1.481103
16 O 1.000555 0.230301 -4.210646
17 C 2.543399 5.783531 -2.231509
18 N 1.420787 5.020249 -2.040305
19 O -0.394406 -1.370029 -3.246878
20 C 1.140877 3.839304 -2.794908
21 N 1.012085 -1.616946 0.682765
22 O -0.208916 3.642705 -3.090514
23 C 1.616817 2.540733 -2.168888
24 N 4.432824 -4.115646 0.329894
25 O -3.038636 1.948422 -2.961883
26 C 0.300153 1.883975 -1.638948
27 O -1.740386 -0.076385 -2.746989
28 C -0.712871 2.435015 -2.637547
29 O -2.858397 0.261750 -4.936607
30 C -2.148117 2.697313 -2.173118
31 O -4.215770 -0.077129 -2.708381
32 C -2.568122 -2.397169 0.980855
33 O -4.981258 -2.464550 -3.264705
34 C -3.626038 -2.693479 -0.127122
35 O -5.817595 -1.241280 -1.062034
36 C -3.283112 -1.608258 2.111001
37 O -3.355039 -1.943923 -1.266263
38 C -2.061130 -3.720739 1.572324
39 O -1.157319 -0.290068 0.896767
40 C -1.396811 -1.553889 0.286611
41 O 0.045491 -3.350860 -0.378447
42 C -0.044027 -2.279731 0.172146
43 O 5.726085 -2.386708 -0.406553
44 C 2.329495 -2.215644 0.905907
45 O -1.246412 -1.759821 6.264743
46 C 3.357910 -2.063584 -0.223445
47 C 4.650072 -2.848427 -0.086477
48 C 5.434317 -5.213521 0.566727
49 C 4.705709 -6.203243 1.274448
50 C -2.065807 -2.178324 7.021017
51 C -1.795655 -3.408118 7.875877
52 H -1.790237 6.024866 0.908417
53 H 1.496025 8.997888 1.684870
54 H 2.189437 9.259162 0.112288
55 H 3.294650 5.490369 -2.955484
56 H 1.706975 3.956901 -3.710508
57 H 2.320833 2.585338 -1.369074
58 H 1.760640 1.823869 -3.936676
59 H 0.090072 2.300214 -0.655878
60 H -0.792498 1.694624 -3.445721
61 H -2.366805 3.729507 -2.385493
62 H -2.265817 2.489569 -1.118280
63 H -3.670225 -3.738762 -0.432090
64 H -4.650150 -2.465778 0.183494
65 H -4.367181 -1.529634 1.905888
66 H -2.889102 -0.608556 2.178979
67 H -3.126456 -2.064138 3.097338
68 H -1.520847 -4.291165 0.806905
69 H -2.890329 -4.322804 1.954463
70 H -1.381713 -3.538196 2.417289
71 H -1.674180 -1.368246 -0.738113
72 H -2.000752 0.173122 0.845769
73 H 0.849721 -0.657455 0.949699
74 H 2.154708 -3.267273 1.099886
75 H 2.732725 -1.747141 1.800141
76 H 3.622327 -1.018106 -0.356269
77 H 2.905518 -2.387593 -1.134595
78 H 3.473359 -4.396308 0.426940
79 H 6.335066 -4.766636 1.045943
80 H 5.835534 -5.569672 -0.418970
81 H 5.183141 -7.154697 1.495031
82 H 3.651878 -6.277602 1.054972
83 H -2.630710 -3.682282 8.526469
84 H -0.887589 -3.204672 8.453228
85 H -1.539574 -4.223632 7.192237
of 10
aco
Atomic Coordinates
indices
1 P -18.207001 45.606998 8.642000
2 P -11.790000 45.230000 7.900000
3 P -9.815000 47.282001 8.622000
4 C -14.798000 50.152000 7.709000
5 N -14.087000 51.277000 7.761000
6 O -16.964001 46.819000 12.053000
7 S -7.151000 48.591999 19.795000
8 C -14.251000 49.594002 9.886000
9 N -14.939000 49.248001 8.725000
10 O -17.033001 45.391998 9.718000
11 C -13.487000 50.740002 10.014000
12 N -12.715000 52.779999 8.874000
13 O -18.882000 46.904999 9.004000
14 C -13.414000 51.644001 8.857000
15 N -12.928000 50.799000 11.293000
16 O -19.122999 44.493999 8.839000
17 C -13.361000 49.723999 11.879000
18 N -14.178000 48.919998 11.105000
19 O -17.538000 45.633999 7.331000
20 C -14.823000 47.682999 11.522000
21 N -8.547000 51.735001 12.638000
22 O -14.117000 46.438999 11.428000
23 C -16.184999 47.291000 10.930000
24 N -7.020000 50.446999 16.191000
25 O -13.085000 45.558998 8.770000
26 C -15.865000 46.206001 9.890000
27 O -12.077000 45.507000 6.497000
28 C -14.739000 45.438999 10.537000
29 O -11.226000 43.886002 8.284000
30 C -13.620000 44.742001 9.744000
31 O -11.146000 46.523998 8.655000
32 C -9.062000 48.372002 12.139000
33 O -10.245000 48.672001 8.446000
34 C -9.934000 47.486000 11.279000
35 O -8.896000 46.683998 7.607000
36 C -9.894000 48.752998 13.403000
37 O -9.226000 47.053001 10.030000
38 C -7.783000 47.618000 12.592000
39 O -9.924000 50.316002 10.880000
40 C -8.728000 49.666000 11.291000
41 O -6.634000 50.591000 12.147000
42 C -7.856000 50.692001 12.051000
43 O -8.980000 51.433998 15.762000
44 C -7.894000 52.820999 13.430000
45 O -4.747000 48.067001 18.983999
46 C -7.017000 52.326000 14.635000
47 C -7.734000 51.365002 15.568000
48 C -7.323000 49.376999 17.157000
49 C -6.831000 49.933998 18.514999
50 C -5.820000 47.833000 19.726000
51 C -5.355000 46.495998 20.566000
52 H -15.286000 49.944000 6.824000
53 H -12.222000 53.042999 9.685000
54 H -12.692000 53.355999 8.076000
55 H -13.113000 49.487000 12.852000
56 H -14.889000 48.054001 12.523000
57 H -16.740000 48.067001 10.446000
58 H -16.479000 46.112999 12.509000
59 H -15.594000 46.570000 8.921000
60 H -15.216000 44.570000 10.941000
61 H -14.022000 43.867001 9.277000
62 H -12.838000 44.493000 10.430000
63 H -10.207000 46.618000 11.841000
64 H -10.800000 48.047001 10.994000
65 H -10.112000 47.869999 13.966000
66 H -10.809000 49.217999 13.101000
67 H -9.331000 49.431999 14.009000
68 H -8.060000 46.754002 13.160000
69 H -7.183000 48.264999 13.197000
70 H -7.224000 47.314999 11.731000
71 H -8.170000 49.319000 10.447000
72 H -10.411000 50.620998 11.661000
73 H -9.525000 51.764000 12.528000
74 H -8.662000 53.457001 13.817000
75 H -7.227000 53.320999 12.759000
76 H -6.712000 53.180000 15.202000
77 H -6.190000 51.792000 14.217000
78 H -6.065000 50.486000 15.956000
79 H -6.799000 48.479000 16.903999
80 H -8.362000 49.124001 17.172001
81 H -7.372000 50.821999 18.768000
82 H -5.792000 50.188000 18.474001
83 H -6.146000 46.192001 21.219000
84 H -4.483000 46.723000 21.143000
85 H -5.133000 45.703999 19.882000