Results from an EMSL Arrows Request

Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)

Arrows Movie

nwdatafile: fetch Id=80168 datafilename=mo_orbital_nwchemarrows-2025-2-10-20-15-188161.out-346432-2025-2-11-6:37:2



                  128
 cosmo charges (= -Bq-charge) (coordinates in Angstrom) format: Bq x y z q
 Bq  0.30628107083400286       0.30628107083400286        2.2792068381999813        1.9147777360935489E-004
 Bq   1.1990755298512317       0.32677433449584481        1.9590396647405561       -2.2130360511524896E-003
 Bq  0.32677433449584481        1.1990755298512319        1.9590396647405561       -7.0903989125049025E-004
 Bq  0.63503730488918109       0.63503730488918109        2.1391248777942291       -1.0693336762357980E-003
 Bq   2.2792068381999813       0.30628107083400286       0.30628107083400286        1.9071857331551641E-004
 Bq   1.9590396647405561       0.32677433449584481        1.1990755298512317       -2.2134711575419689E-003
 Bq   1.9590396647405561        1.1990755298512319       0.32677433449584481       -7.0975271969883039E-004
 Bq   2.1391248777942291       0.63503730488918109       0.63503730488918109       -1.0700065193180194E-003
 Bq  0.30628107083400286        2.2792068381999813       0.30628107083400286       -2.0457475706264780E-003
 Bq   1.1990755298512317        1.9590396647405561       0.32677433449584481       -2.0398048089684487E-003
 Bq  0.32677433449584481        1.9590396647405561        1.1990755298512319       -2.0395262583199768E-003
 Bq  0.63503730488918109        2.1391248777942291       0.63503730488918109       -2.3931108021420589E-003
 Bq   1.5717952301282778       0.66431883090274690        1.5717952301282778       -2.7506407139263260E-003
 Bq   1.5717952301282778        1.5717952301282778       0.66431883090274690       -2.1748299043921056E-003
 Bq  0.66431883090274690        1.5717952301282778        1.5717952301282778       -2.1744284811466351E-003
 Bq   1.3394526245199321        1.3394526245199321        1.3394526245199321       -3.0568457632630100E-003
 Bq -0.30628107083400286       0.30628107083400286        2.2792068381999813        1.8029709429584783E-003
 Bq -0.32677433449584481        1.1990755298512317        1.9590396647405561        1.2164030200169911E-003
 Bq  -1.1990755298512319       0.32677433449584481        1.9590396647405561        4.6250760359254151E-003
 Bq -0.63503730488918109       0.63503730488918109        2.1391248777942291        2.8075475075626461E-003
 Bq -0.30628107083400286        2.2792068381999813       0.30628107083400286       -1.9387381680257161E-003
 Bq -0.32677433449584481        1.9590396647405561        1.1990755298512317       -8.7870910318319461E-004
 Bq  -1.1990755298512319        1.9590396647405561       0.32677433449584481       -8.7894678267077099E-004
 Bq -0.63503730488918109        2.1391248777942291       0.63503730488918109       -1.0811078501052815E-003
 Bq  -2.2792068381999813       0.30628107083400286       0.30628107083400286        1.8022253990192948E-003
 Bq  -1.9590396647405561        1.1990755298512317       0.32677433449584481        1.2157380877464029E-003
 Bq  -1.9590396647405561       0.32677433449584481        1.1990755298512319        4.6246495939439893E-003
 Bq  -2.1391248777942291       0.63503730488918109       0.63503730488918109        2.8068980740670107E-003
 Bq -0.66431883090274690        1.5717952301282778        1.5717952301282778        1.1948671511240487E-003
 Bq  -1.5717952301282778        1.5717952301282778       0.66431883090274690        1.1945005099605740E-003
 Bq  -1.5717952301282778       0.66431883090274690        1.5717952301282778        4.7085653896662121E-003
 Bq  -1.3394526245199321        1.3394526245199321        1.3394526245199321        3.0558275032442975E-003
 Bq -0.30628107083400286      -0.30628107083400286        2.2792068381999813        1.8029580624152313E-003
 Bq  -1.1990755298512317      -0.32677433449584481        1.9590396647405561        4.6250522050661439E-003
 Bq -0.32677433449584481       -1.1990755298512319        1.9590396647405561        1.2163425647639368E-003
 Bq -0.63503730488918109      -0.63503730488918109        2.1391248777942291        2.8075078831962404E-003
 Bq  -2.2792068381999813      -0.30628107083400286       0.30628107083400286        1.8022113496391743E-003
 Bq  -1.9590396647405561      -0.32677433449584481        1.1990755298512317        4.6246251968316415E-003
 Bq  -1.9590396647405561       -1.1990755298512319       0.32677433449584481        1.2156731642719643E-003
 Bq  -2.1391248777942291      -0.63503730488918109       0.63503730488918109        2.8068564964406992E-003
 Bq -0.30628107083400286       -2.2792068381999813       0.30628107083400286       -1.9387634027744863E-003
 Bq  -1.1990755298512317       -1.9590396647405561       0.32677433449584481       -8.7901754525488145E-004
 Bq -0.32677433449584481       -1.9590396647405561        1.1990755298512319       -8.7877586288682638E-004
 Bq -0.63503730488918109       -2.1391248777942291       0.63503730488918109       -1.0811686844229003E-003
 Bq  -1.5717952301282778      -0.66431883090274690        1.5717952301282778        4.7085127346183590E-003
 Bq  -1.5717952301282778       -1.5717952301282778       0.66431883090274690        1.1944140383137233E-003
 Bq -0.66431883090274690       -1.5717952301282778        1.5717952301282778        1.1947839035548751E-003
 Bq  -1.3394526245199321       -1.3394526245199321        1.3394526245199321        3.0557318199360109E-003
 Bq  0.30628107083400286      -0.30628107083400286        2.2792068381999813        1.9146665189459405E-004
 Bq  0.32677433449584481       -1.1990755298512317        1.9590396647405561       -7.0908120692430806E-004
 Bq   1.1990755298512319      -0.32677433449584481        1.9590396647405561       -2.2130407660351545E-003
 Bq  0.63503730488918109      -0.63503730488918109        2.1391248777942291       -1.0693516905815896E-003
 Bq  0.30628107083400286       -2.2792068381999813       0.30628107083400286       -2.0457460669869648E-003
 Bq  0.32677433449584481       -1.9590396647405561        1.1990755298512317       -2.0395611449978805E-003
 Bq   1.1990755298512319       -1.9590396647405561       0.32677433449584481       -2.0397623259142714E-003
 Bq  0.63503730488918109       -2.1391248777942291       0.63503730488918109       -2.3931073907558602E-003
 Bq   2.2792068381999813      -0.30628107083400286       0.30628107083400286        1.9073109270407285E-004
 Bq   1.9590396647405561       -1.1990755298512317       0.32677433449584481       -7.0970471867159502E-004
 Bq   1.9590396647405561      -0.32677433449584481        1.1990755298512319       -2.2134638159688937E-003
 Bq   2.1391248777942291      -0.63503730488918109       0.63503730488918109       -1.0699841562457446E-003
 Bq  0.66431883090274690       -1.5717952301282778        1.5717952301282778       -2.1744560630818956E-003
 Bq   1.5717952301282778       -1.5717952301282778       0.66431883090274690       -2.1747930598619881E-003
 Bq   1.5717952301282778      -0.66431883090274690        1.5717952301282778       -2.7506378314090083E-003
 Bq   1.3394526245199321       -1.3394526245199321        1.3394526245199321       -3.0568405120774723E-003
 Bq  0.30628107083400286       0.30628107083400286       -2.2792068381999813        1.8029580307500068E-003
 Bq   1.1990755298512317       0.32677433449584481       -1.9590396647405561        4.6250521632241618E-003
 Bq  0.32677433449584481        1.1990755298512319       -1.9590396647405561        1.2163424604731479E-003
 Bq  0.63503730488918109       0.63503730488918109       -2.1391248777942291        2.8075078234435784E-003
 Bq   2.2792068381999813       0.30628107083400286      -0.30628107083400286        1.8022113169562377E-003
 Bq   1.9590396647405561       0.32677433449584481       -1.1990755298512317        4.6246251545401197E-003
 Bq   1.9590396647405561        1.1990755298512319      -0.32677433449584481        1.2156730587597506E-003
 Bq   2.1391248777942291       0.63503730488918109      -0.63503730488918109        2.8068564358253475E-003
 Bq  0.30628107083400286        2.2792068381999813      -0.30628107083400286       -1.9387635627330574E-003
 Bq   1.1990755298512317        1.9590396647405561      -0.32677433449584481       -8.7901771422989675E-004
 Bq  0.32677433449584481        1.9590396647405561       -1.1990755298512319       -8.7877603114494497E-004
 Bq  0.63503730488918109        2.1391248777942291      -0.63503730488918109       -1.0811688504265575E-003
 Bq   1.5717952301282778       0.66431883090274690       -1.5717952301282778        4.7085126665154286E-003
 Bq   1.5717952301282778        1.5717952301282778      -0.66431883090274690        1.1944138994132965E-003
 Bq  0.66431883090274690        1.5717952301282778       -1.5717952301282778        1.1947837653704129E-003
 Bq   1.3394526245199321        1.3394526245199321       -1.3394526245199321        3.0557316897128267E-003
 Bq -0.30628107083400286       0.30628107083400286       -2.2792068381999813        1.9146662216334106E-004
 Bq -0.32677433449584481        1.1990755298512317       -1.9590396647405561       -7.0908131503179869E-004
 Bq  -1.1990755298512319       0.32677433449584481       -1.9590396647405561       -2.2130408002459818E-003
 Bq -0.63503730488918109       0.63503730488918109       -2.1391248777942291       -1.0693517520606846E-003
 Bq -0.30628107083400286        2.2792068381999813      -0.30628107083400286       -2.0457462235245042E-003
 Bq -0.32677433449584481        1.9590396647405561       -1.1990755298512317       -2.0395613161119939E-003
 Bq  -1.1990755298512319        1.9590396647405561      -0.32677433449584481       -2.0397624821273936E-003
 Bq -0.63503730488918109        2.1391248777942291      -0.63503730488918109       -2.3931075556182812E-003
 Bq  -2.2792068381999813       0.30628107083400286      -0.30628107083400286        1.9073108826511142E-004
 Bq  -1.9590396647405561        1.1990755298512317      -0.32677433449584481       -7.0970480030741162E-004
 Bq  -1.9590396647405561       0.32677433449584481       -1.1990755298512319       -2.2134638373547864E-003
 Bq  -2.1391248777942291       0.63503730488918109      -0.63503730488918109       -1.0699841964104768E-003
 Bq -0.66431883090274690        1.5717952301282778       -1.5717952301282778       -2.1744562090423316E-003
 Bq  -1.5717952301282778        1.5717952301282778      -0.66431883090274690       -2.1747931903626392E-003
 Bq  -1.5717952301282778       0.66431883090274690       -1.5717952301282778       -2.7506378947598897E-003
 Bq  -1.3394526245199321        1.3394526245199321       -1.3394526245199321       -3.0568406478589001E-003
 Bq -0.30628107083400286      -0.30628107083400286       -2.2792068381999813        1.9147777936900318E-004
 Bq  -1.1990755298512317      -0.32677433449584481       -1.9590396647405561       -2.2130360274945373E-003
 Bq -0.32677433449584481       -1.1990755298512319       -1.9590396647405561       -7.0903980820547939E-004
 Bq -0.63503730488918109      -0.63503730488918109       -2.1391248777942291       -1.0693336343701382E-003
 Bq  -2.2792068381999813      -0.30628107083400286      -0.30628107083400286        1.9071860447961698E-004
 Bq  -1.9590396647405561      -0.32677433449584481       -1.1990755298512317       -2.2134711209932747E-003
 Bq  -1.9590396647405561       -1.1990755298512319      -0.32677433449584481       -7.0975260981669282E-004
 Bq  -2.1391248777942291      -0.63503730488918109      -0.63503730488918109       -1.0700064559467034E-003
 Bq -0.30628107083400286       -2.2792068381999813      -0.30628107083400286       -2.0457474137292905E-003
 Bq  -1.1990755298512317       -1.9590396647405561      -0.32677433449584481       -2.0398046366209041E-003
 Bq -0.32677433449584481       -1.9590396647405561       -1.1990755298512319       -2.0395261010798193E-003
 Bq -0.63503730488918109       -2.1391248777942291      -0.63503730488918109       -2.3931106363280687E-003
 Bq  -1.5717952301282778      -0.66431883090274690       -1.5717952301282778       -2.7506406481297477E-003
 Bq  -1.5717952301282778       -1.5717952301282778      -0.66431883090274690       -2.1748297565542642E-003
 Bq -0.66431883090274690       -1.5717952301282778       -1.5717952301282778       -2.1744283490205758E-003
 Bq  -1.3394526245199321       -1.3394526245199321       -1.3394526245199321       -3.0568456251316889E-003
 Bq  0.30628107083400286      -0.30628107083400286       -2.2792068381999813        1.8029709447693388E-003
 Bq  0.32677433449584481       -1.1990755298512317       -1.9590396647405561        1.2164030897264012E-003
 Bq   1.1990755298512319      -0.32677433449584481       -1.9590396647405561        4.6250760347849090E-003
 Bq  0.63503730488918109      -0.63503730488918109       -2.1391248777942291        2.8075475308637437E-003
 Bq  0.30628107083400286       -2.2792068381999813      -0.30628107083400286       -1.9387380165635957E-003
 Bq  0.32677433449584481       -1.9590396647405561       -1.1990755298512317       -8.7870896021744263E-004
 Bq   1.1990755298512319       -1.9590396647405561      -0.32677433449584481       -8.7894664021447293E-004
 Bq  0.63503730488918109       -2.1391248777942291      -0.63503730488918109       -1.0811077056714158E-003
 Bq   2.2792068381999813      -0.30628107083400286      -0.30628107083400286        1.8022253999090845E-003
 Bq   1.9590396647405561       -1.1990755298512317      -0.32677433449584481        1.2157381566005891E-003
 Bq   1.9590396647405561      -0.32677433449584481       -1.1990755298512319        4.6246495924298888E-003
 Bq   2.1391248777942291      -0.63503730488918109      -0.63503730488918109        2.8068980967121565E-003
 Bq  0.66431883090274690       -1.5717952301282778       -1.5717952301282778        1.1948672523562757E-003
 Bq   1.5717952301282778       -1.5717952301282778      -0.66431883090274690        1.1945006107371300E-003
 Bq   1.5717952301282778      -0.66431883090274690       -1.5717952301282778        4.7085654120120283E-003
 Bq   1.3394526245199321       -1.3394526245199321       -1.3394526245199321        3.0558275862891211E-003