diff --git a/cp2kdata/block_parser/cells.py b/cp2kdata/block_parser/cells.py index 48baf2c..d46ea03 100644 --- a/cp2kdata/block_parser/cells.py +++ b/cp2kdata/block_parser/cells.py @@ -3,6 +3,8 @@ from ase.geometry.cell import cellpar_to_cell from ase.geometry.cell import cell_to_cellpar from typing import List +from .header_info import Cp2kInfo +from ..units import au2A ALL_CELL_RE = re.compile( r""" @@ -44,17 +46,34 @@ def parse_all_cells(output_file): else: return None +ALL_MD_CELL_RE_V7 = re.compile( + r""" + \sCELL\sLNTHS\[bohr\]\s{13}=\s + \s{3}(?P\d\.\d{7}E(\+|\-)\d{2}) + \s{3}(?P\d\.\d{7}E(\+|\-)\d{2}) + \s{3}(?P\d\.\d{7}E(\+|\-)\d{2}) + \n + #skip one line + (.{80}\n){1} + #parse angles + \sCELL\sANGLS\[deg\]\s{14}=\s + \s{3}(?P\d\.\d{7}E(\+|\-)\d{2}) + \s{3}(?P\d\.\d{7}E(\+|\-)\d{2}) + \s{3}(?P\d\.\d{7}E(\+|\-)\d{2}) + """, + re.VERBOSE +) -ALL_MD_CELL_RE = re.compile( +ALL_MD_CELL_RE_V2023 = re.compile( r""" #parse cell lengths - \sMD\|\sCell\slengths\s\[ang\]\s{9} + \sMD\|\sCell\slengths\s\[bohr\]\s{8} \s{2}(?P\d\.\d{8}E(\+|\-)\d{2}) \s{2}(?P\d\.\d{8}E(\+|\-)\d{2}) \s{2}(?P\d\.\d{8}E(\+|\-)\d{2}) \n - #skip two lines - (.{80}\n){2} + #skip three lines + (.{80}\n){3} #parse angles (\sMD\|\sCell\sangles\s\[deg\]\s{10} \s{2}(?P\d\.\d{8}E(\+|\-)\d{2}) @@ -65,11 +84,23 @@ def parse_all_cells(output_file): ) def parse_all_md_cells(output_file: List[str], + cp2k_info: Cp2kInfo, init_cell_info=None): # init_cell_info are used for npt_I parse. # because npt_I doesn't include angle info in MD| block # notice that the cell of step 0 is excluded from MD| block + + # choose parser according to cp2k_info.version + if cp2k_info.version in ['2023.1']: + ALL_MD_CELL_RE = ALL_MD_CELL_RE_V2023 + elif cp2k_info.version in ['7.1']: + ALL_MD_CELL_RE = ALL_MD_CELL_RE_V7 + else: + WARNING = f"cp2k version={cp2k_info.version} is not supported yet \ + for parsing MD cell from cp2k log files." + raise NotImplementedError(WARNING) + all_md_cells = [] if init_cell_info is None: # for NPT_F parser, cell info is complete in MD| block @@ -78,6 +109,9 @@ def parse_all_md_cells(output_file: List[str], cell = [match["a"], match["b"], match["c"], match["alpha"], match["beta"], match["gamma"]] cell = np.array(cell, dtype=float) + # convert bohr to angstrom + cell[:3] = cell[:3] * au2A + # make sure cell length are in angstrom and cell angles are in degree before sent to cellpar_to_cell cell = cellpar_to_cell(cell) all_md_cells.append(cell) else: diff --git a/cp2kdata/output.py b/cp2kdata/output.py index cf6b65f..3e51ca9 100644 --- a/cp2kdata/output.py +++ b/cp2kdata/output.py @@ -72,7 +72,8 @@ def __init__(self, output_file=None, run_type: str=None, path_prefix=".", **kwar self.atom_kind_list = None # -- start parse necessary information -- - + # sometimes I use self.filename and sometimes I use self.output_file + # self.filename is used for parsing information by monty package. if self.filename: with open(self.filename, 'r') as fp: self.output_file = fp.read() @@ -381,7 +382,31 @@ def parse_md(self): self.num_frames = len(self.energies_list) # here parse cell information - + WARNING_MSG_PARSE_CELL_FROM_OUTPUT = \ + ( + "\n" + "cp2kdata is parsing md cell information from output file.\n" + "The raw data of cell information are lengths and angles,\n" + "which are latter transformed to cell matrices by codes.\n" + "However, the a axis of the cell are always assumed to be aligned to " + "the x axis of the coordinate.\n" + "Make sure the a axis in real cell matrices are always aligned to x axis.\n" + "Otherwise, parsing cell information from `-1.cell` file is recommended.\n" + + "CP2K input setting\n" + "------------------\n" + "&MOTION\n" + " &PRINT\n" + " &CELL\n" + " &EACH\n" + " MD 1\n" + " &END EACH\n" + " &END CELL\n" + " &END PRINT\n" + "&END MOTION\n" + "------------------\n" + ) + WARNING_MSG = "cp2kdata obtains more than one initial cell from the output file, \ please check if your output file has duplicated header information." @@ -393,6 +418,7 @@ def parse_md(self): self.all_cells = parse_md_cell(cell_file_list[0]) elif self.filename: print(f"Parsing Cells Information from {self.filename}") + print(WARNING_MSG_PARSE_CELL_FROM_OUTPUT) # parse the first cell first_cell = parse_all_cells(self.output_file) assert first_cell.shape == (1, 3, 3), WARNING_MSG @@ -401,14 +427,17 @@ def parse_md(self): elif (self.md_info.ensemble_type == "NPT_F"): if cell_file_list: + # all cells include initial cell self.all_cells = parse_md_cell(cell_file_list[0]) elif self.filename: print(f"Parsing Cells Information from {self.filename}") + print(WARNING_MSG_PARSE_CELL_FROM_OUTPUT) # only parse the first cell first_cell = parse_all_cells(self.output_file) assert first_cell.shape == (1, 3, 3), WARNING_MSG # parse the rest of the cells - self.all_cells = parse_all_md_cells(self.output_file) + self.all_cells = parse_all_md_cells(self.output_file, + cp2k_info=self.cp2k_info) # prepend the first cell self.all_cells = np.insert(self.all_cells, 0, first_cell[0], axis=0) @@ -417,11 +446,14 @@ def parse_md(self): self.all_cells = parse_md_cell(cell_file_list[0]) elif self.filename: print(f"Parsing Cells Information from {self.filename}") + print(WARNING_MSG_PARSE_CELL_FROM_OUTPUT) # only parse the first cell first_cell = parse_all_cells(self.output_file) assert first_cell.shape == (1, 3, 3), WARNING_MSG # parse the rest of the cells - self.all_cells = parse_all_md_cells(self.output_file, init_cell_info=first_cell[0]) + self.all_cells = parse_all_md_cells(self.output_file, + cp2k_info=self.cp2k_info, + init_cell_info=first_cell[0]) # prepend the first cell self.all_cells = np.insert(self.all_cells, 0, first_cell[0], axis=0) diff --git a/tests/test_dpdata/test_labeledsys.py b/tests/test_dpdata/test_labeledsys.py index 481ebc9..73facf7 100644 --- a/tests/test_dpdata/test_labeledsys.py +++ b/tests/test_dpdata/test_labeledsys.py @@ -15,6 +15,7 @@ "tests/test_dpdata/v7.1/aimd", "tests/test_dpdata/v7.1/aimd_virial", "tests/test_dpdata/v7.1/aimd_virial_in_output", + "tests/test_dpdata/v7.1/aimd_npt_f", "tests/test_dpdata/v9.1/xTBmd_npt_i", "tests/test_dpdata/v2022.1/aimd", "tests/test_dpdata/v2023.1/aimd_nvt", diff --git a/tests/test_dpdata/v7.1/aimd_npt_f/cp2k-1.cell b/tests/test_dpdata/v7.1/aimd_npt_f/cp2k-1.cell new file mode 100644 index 0000000..4057de2 --- /dev/null +++ b/tests/test_dpdata/v7.1/aimd_npt_f/cp2k-1.cell @@ -0,0 +1,12 @@ +# Step Time [fs] Ax [Angstrom] Ay [Angstrom] Az [Angstrom] Bx [Angstrom] By [Angstrom] Bz [Angstrom] Cx [Angstrom] Cy [Angstrom] Cz [Angstrom] Volume [Angstrom^3] + 0 0.000 10.8816000000 0.0000000000 0.0000000000 0.0000000000 11.7514000000 0.0000000000 -1.1598908200 0.0000000000 13.0710380200 1671.4463633218 + 1 0.500 10.8814341200 -0.0002217195 -0.0003203866 -0.0002394422 11.7521186805 -0.0005344379 -1.1602579887 -0.0005708197 13.0713505249 1671.5586930675 + 2 1.000 10.8811912125 -0.0004442515 -0.0006285721 -0.0004797627 11.7527459024 -0.0010696326 -1.1606022904 -0.0011423941 13.0715657479 1671.6338953287 + 3 1.500 10.8808545323 -0.0006684499 -0.0009278013 -0.0007218845 11.7532621447 -0.0016057383 -1.1609258375 -0.0017148027 13.0716636857 1671.6640155624 + 4 2.000 10.8804020295 -0.0008949101 -0.0012223081 -0.0009664509 11.7536414355 -0.0021424621 -1.1612313657 -0.0022876557 13.0716198956 1671.6387872865 + 5 2.500 10.8798110576 -0.0011240088 -0.0015165912 -0.0012138687 11.7538572966 -0.0026792379 -1.1615218647 -0.0028602818 13.0714107000 1671.5478780533 + 6 3.000 10.8790613427 -0.0013559841 -0.0018148565 -0.0014643947 11.7538864701 -0.0032154100 -1.1618002258 -0.0034319251 13.0710158255 1671.3822233554 + 7 3.500 10.8781362088 -0.0015910057 -0.0021207053 -0.0017182115 11.7537104302 -0.0037503422 -1.1620689973 -0.0040018584 13.0704191016 1671.1345254833 + 8 4.000 10.8770227323 -0.0018292110 -0.0024370403 -0.0019754666 11.7533155286 -0.0042834585 -1.1623302888 -0.0045694252 13.0696081858 1670.7992658377 + 9 4.500 10.8757114133 -0.0020707183 -0.0027660925 -0.0022362865 11.7526925232 -0.0048142510 -1.1625857674 -0.0051340471 13.0685739905 1670.3725147474 + 10 5.000 10.8741956665 -0.0023156293 -0.0031094830 -0.0025007800 11.7518359120 -0.0053422777 -1.1628366788 -0.0056952212 13.0673100682 1669.8516797212 diff --git a/tests/test_dpdata/v7.1/aimd_npt_f/cp2k-1.ener b/tests/test_dpdata/v7.1/aimd_npt_f/cp2k-1.ener new file mode 100644 index 0000000..20e9e9a --- /dev/null +++ b/tests/test_dpdata/v7.1/aimd_npt_f/cp2k-1.ener @@ -0,0 +1,12 @@ +# Step Nr. Time[fs] Kin.[a.u.] Temp[K] Pot.[a.u.] Cons Qty[a.u.] UsedTime[s] + 0 0.000000 0.270509287 298.150000000 -1434.890430434 -1423.113274920 0.000000000 + 1 0.500000 0.479498232 528.493491743 -1435.112554337 -1423.126030681 83.453355431 + 2 1.000000 0.912615879 1005.867217728 -1435.565067163 -1423.145191274 9.512562810 + 3 1.500000 1.288595822 1420.264893143 -1435.949289652 -1423.153337717 8.374228416 + 4 2.000000 1.448048957 1596.010993008 -1436.105922341 -1423.150511726 8.403625603 + 5 2.500000 1.390457558 1532.534889466 -1436.041562293 -1423.143753361 8.440521950 + 6 3.000000 1.191243695 1312.965299372 -1435.836195657 -1423.137547390 8.425562744 + 7 3.500000 0.932162631 1027.411262168 -1435.572982185 -1423.133231174 8.508526123 + 8 4.000000 0.674429735 743.343148291 -1435.313037878 -1423.130658398 8.454226865 + 9 4.500000 0.456403263 503.038672115 -1435.094231704 -1423.129314540 8.428309161 + 10 5.000000 0.298943461 329.489585377 -1434.936965694 -1423.128735307 8.459636181 diff --git a/tests/test_dpdata/v7.1/aimd_npt_f/cp2k-frc-1.xyz b/tests/test_dpdata/v7.1/aimd_npt_f/cp2k-frc-1.xyz new file mode 100644 index 0000000..3c3f039 --- /dev/null +++ b/tests/test_dpdata/v7.1/aimd_npt_f/cp2k-frc-1.xyz @@ -0,0 +1,2134 @@ + 192 + i = 0, time = 0.000, E = -1434.8904304339 + O -0.0003243184 0.0097002909 0.0012478714 + N -0.0057324067 -0.0023579303 -0.0249748356 + N -0.0100239226 -0.0054936816 -0.0047566476 + N 0.0003759738 0.0017111097 0.0133755058 + N -0.0043484855 -0.0048129873 0.0077785032 + C 0.0236514144 0.0164740300 0.0032841954 + O 0.0777883072 -0.0642544562 -0.0087180975 + N -0.1369237656 -0.0179539358 0.1122327402 + H -0.0592165730 0.1142318198 -0.0487937459 + H -0.0882694384 0.0622622204 0.0171508629 + H 0.0670998854 -0.1337422078 -0.1763240117 + H 0.1438230035 0.0404506643 0.1049673411 + O 0.0007207217 -0.0051741167 -0.0011292401 + N 0.0057273813 -0.0064646588 0.0248282096 + N 0.0098979821 -0.0089185603 0.0045282060 + N -0.0003371277 0.0024066590 -0.0132149910 + N 0.0042299001 -0.0023590053 -0.0076325401 + C -0.0235121770 0.0169810068 -0.0032873037 + O -0.0777167389 -0.0607303338 0.0109261245 + N 0.1371658506 -0.0170568564 -0.1126132393 + H 0.0592118487 0.1142342715 0.0487918042 + H 0.0882628860 0.0623038457 -0.0171824621 + H -0.0671050933 -0.1337604428 0.1763519369 + H -0.1438564204 0.0404520664 -0.1049740252 + O 0.0003169680 -0.0097195743 -0.0012529898 + N 0.0057220308 0.0021406161 0.0249439095 + N 0.0101251952 0.0056967615 0.0046450535 + N -0.0004804517 -0.0017086432 -0.0132822328 + N 0.0044245270 0.0047506645 -0.0078414527 + C -0.0237027130 -0.0164075955 -0.0031958162 + O -0.0777634865 0.0642332956 0.0087668717 + N 0.1369026523 0.0179717751 -0.1122699435 + H 0.0592036090 -0.1142153361 0.0487832055 + H 0.0882876820 -0.0622769437 -0.0171423016 + H -0.0671012261 0.1337309349 0.1763226054 + H -0.1438304612 -0.0404515690 -0.1049596667 + O -0.0007679806 0.0053344330 0.0014907591 + N -0.0057574606 0.0066598436 -0.0250629441 + N -0.0098969657 0.0086153265 -0.0048350609 + N 0.0002163344 -0.0025492691 0.0133247645 + N -0.0041606157 0.0024735427 0.0076579884 + C 0.0236004530 -0.0169712029 0.0033696589 + O 0.0776797869 0.0607466228 -0.0109095244 + N -0.1371467144 0.0170106416 0.1125983170 + H -0.0591826616 -0.1142767766 -0.0487992244 + H -0.0882277786 -0.0622766408 0.0171666220 + H 0.0670702532 0.1337647946 -0.1763546258 + H 0.1438406784 -0.0404417781 0.1049577054 + O -0.0003273242 0.0097134057 0.0012981147 + N -0.0056643724 -0.0023353202 -0.0250750554 + N -0.0100263270 -0.0056677836 -0.0046956365 + N 0.0002567317 0.0017183435 0.0133250757 + N -0.0043293069 -0.0047667600 0.0078085968 + C 0.0237221190 0.0165950542 0.0033101779 + O 0.0777753592 -0.0643090424 -0.0086971054 + N -0.1369209226 -0.0178575953 0.1121986927 + H -0.0592172622 0.1142308112 -0.0487809590 + H -0.0882750409 0.0622350144 0.0171495371 + H 0.0670888635 -0.1337650812 -0.1763374189 + H 0.1438509913 0.0404660165 0.1049677133 + O 0.0007462555 -0.0052311733 -0.0011939731 + N 0.0056315101 -0.0066542335 0.0248712372 + N 0.0098780463 -0.0088777007 0.0045451107 + N -0.0003078139 0.0028198245 -0.0132239345 + N 0.0044220950 -0.0025617529 -0.0076729246 + C -0.0235892884 0.0169601479 -0.0032712623 + O -0.0779093379 -0.0606998704 0.0109745401 + N 0.1373180710 -0.0171001073 -0.1126473022 + H 0.0592190663 0.1142485699 0.0487983320 + H 0.0882976201 0.0622606296 -0.0171942321 + H -0.0670809116 -0.1337680991 0.1763534655 + H -0.1438716629 0.0404643409 -0.1049709708 + O 0.0003276406 -0.0096241322 -0.0011481196 + N 0.0058332240 0.0023172099 0.0248023963 + N 0.0098831945 0.0054507881 0.0047999277 + N -0.0001942104 -0.0016106743 -0.0133281584 + N 0.0042594589 0.0046695370 -0.0078293201 + C -0.0237586998 -0.0164140711 -0.0033290601 + O -0.0777522209 0.0642426062 0.0086946603 + N 0.1368893716 0.0179337252 -0.1122063774 + H 0.0591913123 -0.1141849614 0.0487757065 + H 0.0882769516 -0.0622721863 -0.0171460737 + H -0.0670902400 0.1337390791 0.1763302584 + H -0.1438193442 -0.0404416995 -0.1049407248 + O -0.0007788985 0.0051609178 0.0013385490 + N -0.0059172070 0.0068004368 -0.0249473984 + N -0.0096461843 0.0087244072 -0.0049044194 + N 0.0002095891 -0.0025247735 0.0133739561 + N -0.0042830604 0.0023960959 0.0076326597 + C 0.0236191303 -0.0170090762 0.0034478143 + O 0.0777071943 0.0607096238 -0.0109041935 + N -0.1371735726 0.0170501245 0.1126024673 + H -0.0591886011 -0.1142497053 -0.0488012687 + H -0.0882594727 -0.0622717719 0.0171617047 + H 0.0670939575 0.1337617206 -0.1763562692 + H 0.1438277432 -0.0404414628 0.1049620369 + O -0.0003249768 0.0097208511 0.0014010409 + N -0.0057779508 -0.0022230721 -0.0250925826 + N -0.0100998322 -0.0056871225 -0.0047006469 + N 0.0004007174 0.0017250140 0.0133191374 + N -0.0043361050 -0.0047834768 0.0077926729 + C 0.0237865160 0.0164503662 0.0032898271 + O 0.0777302491 -0.0642801152 -0.0087611306 + N -0.1368709718 -0.0178468901 0.1122962284 + H -0.0591815282 0.1142158514 -0.0487984749 + H -0.0882655735 0.0622553055 0.0171442474 + H 0.0670859202 -0.1337656670 -0.1763396109 + H 0.1438024213 0.0404488464 0.1049434622 + O 0.0007259663 -0.0052106914 -0.0013597215 + N 0.0058438017 -0.0067268354 0.0248802800 + N 0.0099172835 -0.0085774843 0.0049463197 + N -0.0002911064 0.0025346757 -0.0134323255 + N 0.0042915644 -0.0025189348 -0.0076402700 + C -0.0238480471 0.0170827659 -0.0032662062 + O -0.0777643875 -0.0606940387 0.0108947882 + N 0.1372488614 -0.0170525306 -0.1126039383 + H 0.0591869712 0.1142059283 0.0487850003 + H 0.0882535652 0.0622612383 -0.0171414418 + H -0.0670953383 -0.1337025096 0.1763307705 + H -0.1438143070 0.0404321817 -0.1049761667 + O 0.0004201537 -0.0097952625 -0.0012534717 + N 0.0058213467 0.0024832874 0.0249761718 + N 0.0099834563 0.0054862256 0.0048072221 + N -0.0003695659 -0.0016133489 -0.0133914327 + N 0.0042673087 0.0048243778 -0.0077391522 + C -0.0237618304 -0.0166082174 -0.0033743317 + O -0.0777941797 0.0642259327 0.0087802605 + N 0.1369399911 0.0179593157 -0.1123185337 + H 0.0592255019 -0.1142143080 0.0487888771 + H 0.0882774350 -0.0622663277 -0.0171254108 + H -0.0671014056 0.1337744593 0.1763316366 + H -0.1438302178 -0.0404645729 -0.1049523819 + O -0.0007168032 0.0052409940 0.0013791508 + N -0.0057241496 0.0065627974 -0.0250044724 + N -0.0098190378 0.0088977250 -0.0045305611 + N 0.0003066591 -0.0027269858 0.0132802959 + N -0.0044047466 0.0025377810 0.0076455084 + C 0.0237671896 -0.0171115637 0.0031584520 + O 0.0777059990 0.0606471093 -0.0108957535 + N -0.1372049947 0.0170352808 0.1125467376 + H -0.0591662856 -0.1142046865 -0.0487845905 + H -0.0881814819 -0.0622436740 0.0171832914 + H 0.0670699550 0.1337476706 -0.1763425890 + H 0.1437974674 -0.0404158178 0.1049652607 + O -0.0003476312 0.0095975861 0.0013335759 + N -0.0057594550 -0.0022342503 -0.0250522771 + N -0.0100953889 -0.0054694114 -0.0047373518 + N 0.0004893942 0.0016727984 0.0133693928 + N -0.0044241181 -0.0048444715 0.0078179488 + C 0.0236931282 0.0164948562 0.0033400391 + O 0.0777907076 -0.0642533628 -0.0087916873 + N -0.1369363874 -0.0179314441 0.1122824500 + H -0.0591858903 0.1142379588 -0.0487895829 + H -0.0882556865 0.0622677372 0.0171536210 + H 0.0670826817 -0.1337587524 -0.1763278607 + H 0.1438224084 0.0404527314 0.1049652289 + O 0.0007771398 -0.0052442366 -0.0013838885 + N 0.0056356462 -0.0066244337 0.0249824699 + N 0.0100098900 -0.0086983235 0.0046716660 + N -0.0002833830 0.0025787941 -0.0132343685 + N 0.0041950345 -0.0025638551 -0.0077531521 + C -0.0236924418 0.0171369783 -0.0031421003 + O -0.0777205053 -0.0606243340 0.0109549466 + N 0.1371797694 -0.0170793970 -0.1126024611 + H 0.0591982657 0.1141763039 0.0487771594 + H 0.0881999803 0.0622609160 -0.0171801964 + H -0.0670847563 -0.1337396858 0.1763086804 + H -0.1438163204 0.0404425661 -0.1049536709 + O 0.0003291792 -0.0097720104 -0.0012303123 + N 0.0057908236 0.0024292667 0.0248929334 + N 0.0099977907 0.0056351860 0.0047779379 + N -0.0003062166 -0.0016758864 -0.0133861118 + N 0.0043452800 0.0045390284 -0.0076455558 + C -0.0236914132 -0.0164081414 -0.0034628562 + O -0.0777572874 0.0642660012 0.0087055951 + N 0.1369391766 0.0179193051 -0.1122278498 + H 0.0591743388 -0.1142478589 0.0488078726 + H 0.0882210832 -0.0622380371 -0.0171498698 + H -0.0670979577 0.1337570999 0.1763579695 + H -0.1438243169 -0.0404590353 -0.1049800530 + O -0.0006579343 0.0051728192 0.0014992185 + N -0.0058820610 0.0067552698 -0.0250937309 + N -0.0098453144 0.0088225222 -0.0047386680 + N 0.0003106110 -0.0027951206 0.0133679475 + N -0.0043353763 0.0026931195 0.0076391700 + C 0.0237828158 -0.0172012977 0.0032066445 + O 0.0777280860 0.0606411538 -0.0109276937 + N -0.1371915425 0.0170842645 0.1125901732 + H -0.0592152550 -0.1141852550 -0.0487600608 + H -0.0882051725 -0.0622423335 0.0171476566 + H 0.0671152058 0.1336838602 -0.1763183800 + H 0.1437858364 -0.0404242312 0.1049640252 + 192 + i = 1, time = 0.500, E = -1435.1125543375 + O -0.0020159480 0.0093820864 0.0020118675 + N -0.0060193154 -0.0019595674 -0.0280140479 + N -0.0098184225 -0.0059100329 -0.0082062148 + N 0.0030337119 0.0043516535 0.0153280035 + N -0.0045729483 -0.0044930014 0.0089912245 + C 0.0203875065 0.0129328441 0.0053598928 + O 0.0697196177 -0.0597436082 -0.0079227282 + N -0.1125562282 0.0036803907 0.1152658340 + H -0.0490687141 0.0941956038 -0.0397487558 + H -0.0788605122 0.0559552447 0.0156403665 + H 0.0627076224 -0.1253009027 -0.1659206080 + H 0.1119379747 0.0316493039 0.0827293898 + O 0.0000060345 -0.0047325244 -0.0022887136 + N 0.0062130693 -0.0073222734 0.0245565739 + N 0.0079240964 -0.0076335269 0.0064744909 + N 0.0013440943 0.0016619264 -0.0134496742 + N 0.0026451131 -0.0013774338 -0.0121238541 + C -0.0209811333 0.0154117021 0.0005506978 + O -0.0613256446 -0.0438378776 0.0084906544 + N 0.1272122842 -0.0256693141 -0.0803302228 + H 0.0516998481 0.0988800698 0.0435920725 + H 0.0703877111 0.0472639689 -0.0144400273 + H -0.0532333625 -0.1084072288 0.1435755493 + H -0.1378952388 0.0368488994 -0.1000045470 + O 0.0015707084 -0.0098724567 -0.0022896343 + N 0.0073166297 0.0032084254 0.0271062611 + N 0.0080984336 0.0041496755 0.0052984912 + N 0.0020778699 -0.0001207408 -0.0133127160 + N 0.0018383445 0.0030414144 -0.0108203479 + C -0.0223678026 -0.0142676890 -0.0014297258 + O -0.0892304761 0.0682978302 0.0114706510 + N 0.1051408504 0.0360518556 -0.1118454868 + H 0.0625446185 -0.1211619150 0.0506578578 + H 0.0963179754 -0.0695279091 -0.0173066783 + H -0.0578717431 0.1179454209 0.1550935494 + H -0.1205829615 -0.0325232477 -0.0889007036 + O -0.0006950690 0.0055308740 0.0023077854 + N -0.0059128153 0.0074022326 -0.0253413141 + N -0.0088816061 0.0083302046 -0.0042109333 + N -0.0009517239 -0.0025560481 0.0121689066 + N -0.0023481707 0.0025278787 0.0056864016 + C 0.0215642314 -0.0163935328 0.0051711933 + O 0.0678986740 0.0566958410 -0.0091148856 + N -0.1062361187 0.0000782120 0.1037764734 + H -0.0470124509 -0.0902141837 -0.0401395713 + H -0.0799910237 -0.0554742977 0.0168228883 + H 0.0593877672 0.1160310825 -0.1540886979 + H 0.1099802461 -0.0317818625 0.0810086071 + O -0.0004254926 0.0086643676 -0.0001406819 + N -0.0059666127 -0.0021766679 -0.0234703998 + N -0.0062001870 -0.0031505140 -0.0015513634 + N 0.0019919542 0.0030278001 0.0111326590 + N -0.0071038019 -0.0068653363 0.0101132291 + C 0.0182504607 0.0135361901 -0.0006456293 + O 0.0797197882 -0.0656554059 -0.0090579115 + N -0.1101734801 -0.0108246733 0.1041162491 + H -0.0503054148 0.0980758203 -0.0417655548 + H -0.0890102376 0.0630311083 0.0167456737 + H 0.0572857484 -0.1157901324 -0.1548907968 + H 0.1175657079 0.0322682937 0.0856712065 + O 0.0012377772 -0.0053128530 0.0031524172 + N 0.0026289678 -0.0036832050 0.0167748223 + N 0.0120016867 -0.0100108124 0.0053993485 + N 0.0002168646 0.0020004723 -0.0149493435 + N 0.0058297978 -0.0028857116 -0.0097470290 + C -0.0260353858 0.0177528859 0.0039467230 + O -0.0652549155 -0.0552463209 0.0090514990 + N 0.1077761346 -0.0269022227 -0.0972840905 + H 0.0558378637 0.1109267632 0.0476860250 + H 0.0784868326 0.0544328178 -0.0170261581 + H -0.0569484909 -0.1144798903 0.1504669888 + H -0.1236580933 0.0362042867 -0.0910209680 + O 0.0015074157 -0.0095044386 -0.0057457903 + N 0.0061766958 0.0024687748 0.0302258068 + N 0.0091574028 0.0060243873 0.0078256267 + N -0.0026832036 -0.0043726409 -0.0127192576 + N 0.0042066909 0.0052060162 -0.0142821823 + C -0.0186496501 -0.0138471845 0.0000566328 + O -0.0782483816 0.0655768773 0.0072462888 + N 0.1231080603 0.0247849715 -0.0850106565 + H 0.0540833179 -0.1026553060 0.0461045376 + H 0.0889046494 -0.0624915069 -0.0166615565 + H -0.0558378740 0.1118158907 0.1474182817 + H -0.1369754773 -0.0377128812 -0.0997232522 + O -0.0019453473 0.0050456797 0.0019080723 + N -0.0057555466 0.0071053895 -0.0270793184 + N -0.0091677910 0.0087534220 -0.0029362876 + N -0.0006496744 -0.0021755186 0.0107650626 + N -0.0033545598 0.0021935331 0.0100915071 + C 0.0257383580 -0.0185916061 0.0017398721 + O 0.0801942414 0.0596581091 -0.0116107242 + N -0.1134914536 0.0232137142 0.0972016738 + H -0.0555498004 -0.1048342428 -0.0457510311 + H -0.0897094449 -0.0631138325 0.0168768761 + H 0.0575439292 0.1150141521 -0.1493258970 + H 0.1251620110 -0.0352046671 0.0916081359 + O 0.0013869346 0.0101535252 0.0014426957 + N -0.0086266968 -0.0030511485 -0.0234397458 + N -0.0080840694 -0.0039559056 -0.0026421378 + N 0.0015145151 0.0019540055 0.0132187823 + N -0.0101097205 -0.0074928831 0.0099179707 + C 0.0281854827 0.0177423290 -0.0022276251 + O 0.0756743718 -0.0599558854 -0.0089395837 + N -0.0843052383 -0.0362533533 0.0944288430 + H -0.0572336724 0.1082903788 -0.0475787612 + H -0.0857255261 0.0596706206 0.0175899370 + H 0.0504582208 -0.1002645041 -0.1331996981 + H 0.1066778989 0.0296549364 0.0788725580 + O 0.0039053193 -0.0055283746 -0.0001018311 + N 0.0027304287 -0.0043519531 0.0195625039 + N 0.0157968818 -0.0122149181 0.0096047922 + N -0.0032240050 0.0037243884 -0.0121407344 + N 0.0028403544 -0.0003890452 -0.0074465914 + C -0.0237701121 0.0162411612 -0.0047299012 + O -0.0773076847 -0.0601096470 0.0092788306 + N 0.1064794631 -0.0192333057 -0.0991330130 + H 0.0548224662 0.1030647479 0.0460374367 + H 0.0883031177 0.0616237802 -0.0164583770 + H -0.0578528388 -0.1136637297 0.1482815725 + H -0.1195429919 0.0339890927 -0.0871720763 + O 0.0014142902 -0.0090872593 0.0018623786 + N 0.0018207904 -0.0001266807 0.0179549036 + N 0.0135145019 0.0084021983 0.0087236324 + N -0.0016258815 -0.0032153788 -0.0148702772 + N 0.0020581730 0.0037102137 -0.0036363241 + C -0.0202060376 -0.0141031283 -0.0056996022 + O -0.0763377522 0.0615564561 0.0062361782 + N 0.1109587313 0.0257218962 -0.0988293310 + H 0.0560976698 -0.1076291163 0.0469861032 + H 0.0856693254 -0.0591231064 -0.0166898276 + H -0.0567426480 0.1144218646 0.1526229199 + H -0.1245373315 -0.0359565541 -0.0912881994 + O -0.0004348795 0.0053805272 0.0014789828 + N -0.0059395286 0.0056649286 -0.0242583554 + N -0.0088900499 0.0087771975 -0.0028053902 + N -0.0010265713 -0.0020013599 0.0128270023 + N -0.0038888363 0.0026939667 0.0025681164 + C 0.0246434797 -0.0173617637 0.0062806467 + O 0.0628749171 0.0488516405 -0.0079053322 + N -0.1417308877 0.0086119469 0.0862383249 + H -0.0482448214 -0.0907832378 -0.0410159371 + H -0.0734878490 -0.0496064795 0.0150282653 + H 0.0604127093 0.1197757379 -0.1579053712 + H 0.1439178383 -0.0419552816 0.1048993363 + O -0.0008862788 0.0097751402 -0.0013133731 + N -0.0054511205 -0.0016205499 -0.0244023914 + N -0.0131952634 -0.0082659403 -0.0001339998 + N -0.0023677021 -0.0003963829 0.0102912495 + N -0.0026333917 -0.0036963722 0.0071542393 + C 0.0296353251 0.0208359171 0.0041412319 + O 0.0720502229 -0.0591034043 -0.0064188492 + N -0.1151523714 -0.0141727656 0.0720699007 + H -0.0442143323 0.0844299457 -0.0378240798 + H -0.0827099707 0.0577809964 0.0156744313 + H 0.0493766068 -0.1013046859 -0.1337914819 + H 0.1249473861 0.0346054188 0.0911404318 + O -0.0011481057 -0.0046369005 -0.0010407476 + N 0.0067011086 -0.0072377650 0.0202273376 + N 0.0087303598 -0.0076964735 0.0068327862 + N 0.0008615063 0.0016536263 -0.0155160137 + N 0.0044221482 -0.0026791371 -0.0068003265 + C -0.0238536934 0.0179503556 0.0013797519 + O -0.0842162834 -0.0648157332 0.0112759488 + N 0.1132365895 -0.0154183092 -0.1106822279 + H 0.0556407837 0.1073588137 0.0467410862 + H 0.0933987272 0.0669022098 -0.0181268994 + H -0.0598455499 -0.1226597204 0.1623638644 + H -0.1224956629 0.0334325135 -0.0902172076 + O 0.0007874929 -0.0103779351 0.0003151139 + N 0.0079649986 0.0047268552 0.0211915631 + N 0.0071534481 0.0036099918 0.0069760482 + N 0.0037612085 0.0016338176 -0.0130359038 + N 0.0003714354 0.0024622880 -0.0100854191 + C -0.0259571447 -0.0190280410 -0.0004783387 + O -0.0623452112 0.0503062480 0.0059351061 + N 0.0992579098 0.0196788967 -0.1177431543 + H 0.0585266010 -0.1125688286 0.0481436031 + H 0.0716952102 -0.0487745579 -0.0145778730 + H -0.0599978114 0.1203756014 0.1588534665 + H -0.1115822886 -0.0304319429 -0.0818102622 + O -0.0018883271 0.0054234400 0.0021566024 + N -0.0002452663 0.0028485614 -0.0245904428 + N -0.0172011601 0.0126139338 -0.0026988346 + N -0.0000246544 -0.0012082495 0.0112125207 + N -0.0035948275 0.0010326413 0.0085740061 + C 0.0252873292 -0.0181122792 -0.0003429439 + O 0.0717893444 0.0581363830 -0.0065278114 + N -0.1336680306 0.0007433387 0.1107893921 + H -0.0524373087 -0.1005825647 -0.0441048203 + H -0.0857400610 -0.0579062778 0.0169652336 + H 0.0660371057 0.1340465188 -0.1776888150 + H 0.1379650198 -0.0385918437 0.0993205022 + 192 + i = 2, time = 1.000, E = -1435.5650671631 + O -0.0034789056 0.0086562968 0.0019943609 + N -0.0061546512 -0.0015615301 -0.0293730446 + N -0.0092667865 -0.0060205797 -0.0116331778 + N 0.0057085739 0.0069277967 0.0166879816 + N -0.0047148140 -0.0041206138 0.0098610170 + C 0.0165018517 0.0090234204 0.0072230378 + O 0.0498548888 -0.0464145895 -0.0046416035 + N -0.0648688050 0.0136060588 0.0825583423 + H -0.0327474152 0.0617044607 -0.0254982721 + H -0.0584589714 0.0406083358 0.0124074149 + H 0.0429196264 -0.0884033936 -0.1162390295 + H 0.0668652035 0.0187572522 0.0514820790 + O -0.0008604781 -0.0041432091 -0.0025126476 + N 0.0064286720 -0.0078229998 0.0228146409 + N 0.0058060196 -0.0064109664 0.0082663885 + N 0.0029029724 0.0007008070 -0.0132040865 + N 0.0009071244 -0.0001639418 -0.0163672104 + C -0.0176753142 0.0132925815 0.0043747480 + O -0.0376620237 -0.0218433846 0.0057830329 + N 0.0892914162 -0.0307685456 -0.0378194982 + H 0.0367462528 0.0681467136 0.0328082179 + H 0.0457690474 0.0265987653 -0.0118977098 + H -0.0314878037 -0.0631624091 0.0865356644 + H -0.1048569050 0.0254949551 -0.0752619481 + O 0.0028400919 -0.0097447111 -0.0025651172 + N 0.0086400213 0.0039883915 0.0277329961 + N 0.0059132644 0.0025988535 0.0059556717 + N 0.0045252732 0.0015810811 -0.0127288733 + N -0.0007843486 0.0011197236 -0.0135816133 + C -0.0203934452 -0.0116431657 0.0005711345 + O -0.0827638901 0.0584536336 0.0113800108 + N 0.0538276805 0.0495353405 -0.0830236474 + H 0.0540599916 -0.1038107947 0.0434043133 + H 0.0872467888 -0.0624089879 -0.0155176419 + H -0.0364528906 0.0773586098 0.1022174765 + H -0.0790599642 -0.0200206031 -0.0600324836 + O -0.0005326600 0.0059895153 0.0024783638 + N -0.0058040996 0.0079223485 -0.0242586267 + N -0.0077016041 0.0077833599 -0.0037162682 + N -0.0019900578 -0.0025485368 0.0106311662 + N -0.0004710946 0.0026051496 0.0033055266 + C 0.0188091317 -0.0152275465 0.0070018319 + O 0.0463388304 0.0432615948 -0.0050324122 + N -0.0563142832 -0.0084809513 0.0682762867 + H -0.0285932589 -0.0555398725 -0.0272919539 + H -0.0607370301 -0.0389354484 0.0146859912 + H 0.0384232741 0.0746390761 -0.1006022879 + H 0.0648029439 -0.0187148780 0.0479783510 + O -0.0005343617 0.0070011268 -0.0024602060 + N -0.0059871764 -0.0019333290 -0.0203850967 + N -0.0022412052 -0.0007181778 0.0015494740 + N 0.0038479764 0.0044213223 0.0084929466 + N -0.0098351703 -0.0089262380 0.0118727264 + C 0.0122504077 0.0102222901 -0.0043797772 + O 0.0664270560 -0.0549660628 -0.0070082215 + N -0.0620959591 -0.0085627515 0.0715248735 + H -0.0340388008 0.0671405773 -0.0300134028 + H -0.0750338876 0.0515162582 0.0145874368 + H 0.0354867867 -0.0742405425 -0.1019863622 + H 0.0752408568 0.0203286176 0.0543021412 + O 0.0015466500 -0.0053645373 0.0084009532 + N -0.0005390585 -0.0007154852 0.0074857088 + N 0.0138055931 -0.0110472486 0.0060723736 + N 0.0006938494 0.0013329897 -0.0161225345 + N 0.0072939409 -0.0032129097 -0.0116823495 + C -0.0278569730 0.0180180088 0.0112418251 + O -0.0420343604 -0.0407057342 0.0047690143 + N 0.0553828831 -0.0341697316 -0.0604206975 + H 0.0422105364 0.0875557041 0.0385126272 + H 0.0585803264 0.0370884680 -0.0148841579 + H -0.0346165171 -0.0725911119 0.0964236071 + H -0.0829506037 0.0270610609 -0.0620911587 + O 0.0027591875 -0.0088367425 -0.0092521354 + N 0.0064173052 0.0025029143 0.0336179279 + N 0.0079817500 0.0062364998 0.0108418576 + N -0.0050488641 -0.0069462736 -0.0114516722 + N 0.0039898641 0.0055721836 -0.0205541655 + C -0.0130653433 -0.0108250106 0.0035332789 + O -0.0633694712 0.0550052764 0.0037579266 + N 0.0797758622 0.0277130756 -0.0443188160 + H 0.0407136766 -0.0738831921 0.0369189988 + H 0.0748270099 -0.0504804086 -0.0146897178 + H -0.0340690694 0.0679021508 0.0923523484 + H -0.1034606580 -0.0265579889 -0.0750649784 + O -0.0032941098 0.0047637211 0.0015661603 + N -0.0055041145 0.0074152931 -0.0276981587 + N -0.0083025174 0.0086558732 -0.0011911814 + N -0.0013782763 -0.0018297310 0.0078395515 + N -0.0024116728 0.0018689582 0.0122145545 + C 0.0270834211 -0.0195768740 0.0002951595 + O 0.0670636396 0.0467528504 -0.0102682639 + N -0.0661960748 0.0273211248 0.0607296123 + H -0.0429645899 -0.0774493419 -0.0350230807 + H -0.0762617022 -0.0514173583 0.0151054168 + H 0.0365982723 0.0733363845 -0.0940807551 + H 0.0859907764 -0.0233338872 0.0630622671 + O 0.0030661177 0.0102595726 0.0009099511 + N -0.0111478476 -0.0036259202 -0.0205916490 + N -0.0059930227 -0.0022801978 -0.0008568744 + N 0.0026258358 0.0020865596 0.0127820033 + N -0.0156917352 -0.0100133861 0.0119576278 + C 0.0319152163 0.0185326849 -0.0079849488 + O 0.0599304667 -0.0443365416 -0.0066932264 + N -0.0238089378 -0.0453863726 0.0597751608 + H -0.0453604720 0.0826418486 -0.0388682642 + H -0.0699123924 0.0456194659 0.0159692422 + H 0.0258347065 -0.0527552715 -0.0738683869 + H 0.0600155225 0.0156958660 0.0457217808 + O 0.0070811869 -0.0055745716 0.0018615509 + N -0.0003442505 -0.0020041312 0.0126451677 + N 0.0211575526 -0.0154132085 0.0142997949 + N -0.0062255713 0.0048265300 -0.0103836204 + N 0.0012987645 0.0017482841 -0.0068237492 + C -0.0232760582 0.0149550730 -0.0060750591 + O -0.0617731296 -0.0481053830 0.0056355052 + N 0.0554408081 -0.0200344826 -0.0641433148 + H 0.0416088957 0.0748837495 0.0361856890 + H 0.0738801396 0.0491096013 -0.0142654171 + H -0.0369219695 -0.0711634969 0.0929953595 + H -0.0782567452 0.0209959939 -0.0562377824 + O 0.0023198833 -0.0082453664 0.0058078880 + N -0.0021934162 -0.0025850247 0.0096613084 + N 0.0166637422 0.0111032059 0.0125911423 + N -0.0030525346 -0.0047401121 -0.0158221486 + N -0.0001219715 0.0026817888 0.0006666459 + C -0.0162510580 -0.0114250964 -0.0079786313 + O -0.0608001171 0.0480453552 0.0019017049 + N 0.0623032337 0.0308830885 -0.0629328834 + H 0.0423415143 -0.0820150984 0.0381294171 + H 0.0696354207 -0.0448595485 -0.0149463620 + H -0.0346139396 0.0720637256 0.0996149096 + H -0.0843358297 -0.0251078232 -0.0635177078 + O -0.0000114001 0.0056143106 0.0010198442 + N -0.0059968482 0.0044968317 -0.0220864631 + N -0.0075115300 0.0085332974 -0.0010712111 + N -0.0023745635 -0.0012967079 0.0118606605 + N -0.0033289089 0.0027421040 -0.0024493049 + C 0.0249513408 -0.0171435198 0.0088471023 + O 0.0389587375 0.0309039239 -0.0036762849 + N -0.1085442372 0.0059863744 0.0441923752 + H -0.0308110482 -0.0564953531 -0.0287116718 + H -0.0504414715 -0.0304423605 0.0122403708 + H 0.0403318290 0.0794189532 -0.1063160275 + H 0.1138186785 -0.0338158587 0.0825990150 + O -0.0013362308 0.0096156525 -0.0044515898 + N -0.0049079254 -0.0007955429 -0.0225614068 + N -0.0160809109 -0.0108667702 0.0040534297 + N -0.0052304325 -0.0026552465 0.0069606672 + N -0.0005940477 -0.0023488708 0.0064551572 + C 0.0347719959 0.0246319162 0.0046787900 + O 0.0532139551 -0.0440097044 -0.0024463269 + N -0.0689462492 -0.0116558563 0.0262493776 + H -0.0258453131 0.0467734905 -0.0233968034 + H -0.0644875179 0.0431731041 0.0128860884 + H 0.0253632279 -0.0540157174 -0.0743195013 + H 0.0850523030 0.0232231028 0.0625250231 + O -0.0030177878 -0.0040074576 0.0001975715 + N 0.0074347169 -0.0076805999 0.0140606906 + N 0.0074340524 -0.0065251923 0.0087508331 + N 0.0017390553 0.0008208109 -0.0171344140 + N 0.0046318921 -0.0028772577 -0.0053806083 + C -0.0233790598 0.0183615184 0.0058315623 + O -0.0738643631 -0.0559038848 0.0089878509 + N 0.0641570095 -0.0177176360 -0.0792371680 + H 0.0428216017 0.0815145423 0.0378233462 + H 0.0825564359 0.0578467939 -0.0170719691 + H -0.0387459147 -0.0829844086 0.1131616082 + H -0.0813719061 0.0211064683 -0.0625863510 + O 0.0010475416 -0.0099844759 0.0028438754 + N 0.0097764222 0.0068528085 0.0161701214 + N 0.0043141781 0.0017082287 0.0090550495 + N 0.0078556787 0.0049834830 -0.0122188542 + N -0.0037236171 -0.0000233185 -0.0119404976 + C -0.0275007500 -0.0210848248 0.0021618263 + O -0.0389108986 0.0306460617 0.0017887805 + N 0.0456438560 0.0230210950 -0.0900516955 + H 0.0474645118 -0.0898875539 0.0396698716 + H 0.0475999985 -0.0293518218 -0.0112509787 + H -0.0394925138 0.0803580288 0.1074375807 + H -0.0669821024 -0.0166190154 -0.0498268390 + O -0.0029940062 0.0057225188 0.0022306469 + N 0.0056538074 -0.0012625825 -0.0229164529 + N -0.0240063613 0.0164336949 -0.0004014137 + N -0.0003474701 0.0002705241 0.0085486211 + N -0.0028155880 -0.0005071440 0.0091450680 + C 0.0263085835 -0.0187188380 -0.0041126684 + O 0.0516575096 0.0454578393 -0.0005902062 + N -0.0940435759 -0.0038781280 0.0771478556 + H -0.0373721131 -0.0714128052 -0.0336417900 + H -0.0698688042 -0.0425572219 0.0159398205 + H 0.0485580366 0.0986562185 -0.1344494824 + H 0.1047985038 -0.0286326391 0.0747892485 + 192 + i = 3, time = 1.500, E = -1435.9492896523 + O -0.0046706334 0.0075271949 0.0014004863 + N -0.0061081009 -0.0010411769 -0.0295543152 + N -0.0085974373 -0.0060680412 -0.0151972484 + N 0.0082740697 0.0093470425 0.0178622715 + N -0.0046465158 -0.0035833288 0.0105662759 + C 0.0121253995 0.0047899894 0.0088775485 + O 0.0255756393 -0.0302306996 0.0001183453 + N -0.0166726407 0.0184627011 0.0354711813 + H -0.0155679784 0.0273845579 -0.0101797532 + H -0.0342562535 0.0224003140 0.0082292283 + H 0.0192660932 -0.0453174918 -0.0557225632 + H 0.0249496289 0.0066484646 0.0226889123 + O -0.0018660438 -0.0034773200 -0.0019587865 + N 0.0065507743 -0.0081867738 0.0196909383 + N 0.0035812066 -0.0051203865 0.0098658301 + N 0.0042911141 -0.0002395797 -0.0124216227 + N -0.0008359198 0.0010508445 -0.0201551270 + C -0.0138444829 0.0108100835 0.0079482649 + O -0.0145646225 -0.0009501786 0.0039103465 + N 0.0456059946 -0.0271561743 -0.0042747818 + H 0.0197701872 0.0329139148 0.0204362592 + H 0.0217090549 0.0066255207 -0.0102800930 + H -0.0121117107 -0.0193789266 0.0322143428 + H -0.0616994255 0.0115236265 -0.0428107307 + O 0.0040917644 -0.0093226082 -0.0019919411 + N 0.0097132052 0.0046065982 0.0270304893 + N 0.0037127318 0.0011000483 0.0066765720 + N 0.0068827500 0.0033247259 -0.0118076833 + N -0.0034630818 -0.0009412256 -0.0159604720 + C -0.0178379291 -0.0086462556 0.0024754401 + O -0.0626875630 0.0385658034 0.0094119902 + N 0.0075226932 0.0495199365 -0.0444799929 + H 0.0380095206 -0.0699508121 0.0298934178 + H 0.0650507618 -0.0448580373 -0.0125101064 + H -0.0141031375 0.0337548869 0.0455904499 + H -0.0365343456 -0.0080413431 -0.0305978372 + O -0.0002674051 0.0066213938 0.0022791968 + N -0.0056164010 0.0082963277 -0.0220147300 + N -0.0062023349 0.0070141100 -0.0033805145 + N -0.0031300930 -0.0023200999 0.0087102507 + N 0.0015524791 0.0025581434 0.0009444903 + C 0.0155028351 -0.0136331274 0.0083830317 + O 0.0206294251 0.0263143627 0.0003566096 + N -0.0097076293 -0.0143132347 0.0267295344 + H -0.0095762657 -0.0210993843 -0.0142926412 + H -0.0376413043 -0.0187809905 0.0114163359 + H 0.0154919339 0.0313535875 -0.0439400199 + H 0.0244874397 -0.0062565870 0.0176284282 + O -0.0006338366 0.0047668006 -0.0052672600 + N -0.0060064351 -0.0016928104 -0.0163216522 + N 0.0017860093 0.0017037721 0.0042919053 + N 0.0055400990 0.0056137688 0.0056943963 + N -0.0122721659 -0.0107575299 0.0135522772 + C 0.0058306039 0.0065948710 -0.0081524757 + O 0.0438089325 -0.0370405279 -0.0035028386 + N -0.0156317047 -0.0052073911 0.0342259427 + H -0.0157909837 0.0321147628 -0.0175694467 + H -0.0519508932 0.0328197043 0.0113686962 + H 0.0128843524 -0.0307384853 -0.0452994114 + H 0.0336847599 0.0094809423 0.0229932331 + O 0.0016857468 -0.0053757456 0.0145620260 + N -0.0036720786 0.0022208541 -0.0028851363 + N 0.0153997338 -0.0119325204 0.0065587457 + N 0.0009066328 0.0007195163 -0.0167630286 + N 0.0087514105 -0.0035647574 -0.0130553569 + C -0.0291538056 0.0179264325 0.0181128920 + O -0.0159653589 -0.0230949188 -0.0009069008 + N 0.0045352957 -0.0324607821 -0.0207329039 + H 0.0232766658 0.0542033618 0.0247081235 + H 0.0359506455 0.0165156900 -0.0114039177 + H -0.0114136126 -0.0295459078 0.0416903981 + H -0.0393662812 0.0179127086 -0.0307220171 + O 0.0041045937 -0.0076602108 -0.0118487152 + N 0.0064939011 0.0024215434 0.0355632056 + N 0.0067507619 0.0063837606 0.0138171933 + N -0.0074491163 -0.0093928362 -0.0098794274 + N 0.0036612015 0.0058525606 -0.0265263566 + C -0.0070188660 -0.0074506710 0.0068575793 + O -0.0392911646 0.0377567087 -0.0004963117 + N 0.0299370900 0.0209046083 -0.0091246418 + H 0.0243553584 -0.0385406275 0.0250364355 + H 0.0518480671 -0.0315497200 -0.0121754072 + H -0.0125845217 0.0235848853 0.0382166103 + H -0.0604017660 -0.0119840442 -0.0431834976 + O -0.0047977972 0.0043856096 0.0008347698 + N -0.0050879718 0.0076088351 -0.0270115390 + N -0.0070636816 0.0083196532 0.0002749112 + N -0.0022157391 -0.0013157684 0.0045929776 + N -0.0012190602 0.0013493767 0.0143084587 + C 0.0276974938 -0.0200130372 -0.0014634818 + O 0.0445354168 0.0271216225 -0.0080889131 + N -0.0188056048 0.0238548047 0.0222859829 + H -0.0267713509 -0.0427752916 -0.0203412939 + H -0.0536285298 -0.0323495824 0.0128139009 + H 0.0151935831 0.0301396727 -0.0382470021 + H 0.0438208658 -0.0100041462 0.0318493405 + O 0.0047412790 0.0100240543 -0.0004604484 + N -0.0134790899 -0.0040682230 -0.0162112849 + N -0.0037284341 -0.0005190972 0.0009952683 + N 0.0037556105 0.0021305818 0.0117173620 + N -0.0210858794 -0.0124040314 0.0135891927 + C 0.0349411495 0.0188769527 -0.0136897028 + O 0.0371454954 -0.0228003773 -0.0028083838 + N 0.0230052632 -0.0404886390 0.0256777585 + H -0.0285810760 0.0474545133 -0.0264614482 + H -0.0472809931 0.0256528893 0.0127150166 + H 0.0037010255 -0.0110968332 -0.0228719728 + H 0.0195191374 0.0033771265 0.0166233525 + O 0.0100781927 -0.0054383038 0.0040640529 + N -0.0034651268 0.0004092632 0.0048875906 + N 0.0259517460 -0.0183796857 0.0190672247 + N -0.0090520112 0.0057364026 -0.0084943311 + N -0.0005071471 0.0040253257 -0.0061699786 + C -0.0222365485 0.0132437462 -0.0070959667 + O -0.0372520306 -0.0298828854 0.0011825686 + N 0.0073557288 -0.0138625148 -0.0264128291 + H 0.0246288463 0.0400412380 0.0228751061 + H 0.0507304642 0.0301140166 -0.0114871972 + H -0.0151647279 -0.0275297184 0.0377232471 + H -0.0370590136 0.0066995238 -0.0245125526 + O 0.0030564626 -0.0071770530 0.0102526451 + N -0.0061187798 -0.0050000465 0.0004263909 + N 0.0193528587 0.0135616039 0.0164506587 + N -0.0044456209 -0.0061192035 -0.0163299750 + N -0.0023713901 0.0015791091 0.0049263833 + C -0.0118704340 -0.0084498668 -0.0099670299 + O -0.0376269760 0.0291098914 -0.0029426836 + N 0.0150613463 0.0273671827 -0.0238003066 + H 0.0226555210 -0.0476905432 0.0260784816 + H 0.0464078299 -0.0251155678 -0.0128634968 + H -0.0118732929 0.0282522232 0.0446408270 + H -0.0405418423 -0.0128863246 -0.0339619870 + O 0.0005421761 0.0059317713 -0.0003775156 + N -0.0058651422 0.0030771099 -0.0185313504 + N -0.0060956672 0.0082625041 0.0006578853 + N -0.0034349815 -0.0007121452 0.0105845535 + N -0.0028627457 0.0028477397 -0.0076589012 + C 0.0246823881 -0.0165209567 0.0113936714 + O 0.0135998512 0.0128526465 0.0005435261 + N -0.0598695390 0.0023940468 0.0072926620 + H -0.0122985656 -0.0218825968 -0.0157426315 + H -0.0263004066 -0.0109925922 0.0096552325 + H 0.0179653954 0.0344376630 -0.0495304995 + H 0.0696851213 -0.0202719425 0.0493975906 + O -0.0016457457 0.0092601453 -0.0084908382 + N -0.0041591737 0.0001880857 -0.0192304844 + N -0.0188231184 -0.0134277851 0.0080932355 + N -0.0078845781 -0.0048417702 0.0032657473 + N 0.0015008147 -0.0009398607 0.0052768869 + C 0.0390982283 0.0278629775 0.0053288195 + O 0.0283025958 -0.0249032430 0.0019859010 + N -0.0208961683 -0.0063757737 -0.0086556728 + H -0.0092457973 0.0119632654 -0.0095627827 + H -0.0402851399 0.0245080527 0.0096710881 + H 0.0049108538 -0.0118704450 -0.0227200705 + H 0.0417137726 0.0115002782 0.0316195934 + O -0.0047927876 -0.0034604651 0.0018397314 + N 0.0081386136 -0.0080751341 0.0070639040 + N 0.0058826154 -0.0051818512 0.0108231738 + N 0.0027478794 -0.0002013416 -0.0183739996 + N 0.0045831568 -0.0028467342 -0.0039998443 + C -0.0222501957 0.0183049389 0.0104485451 + O -0.0518155788 -0.0379309474 0.0048208760 + N 0.0140418297 -0.0170079844 -0.0382472466 + H 0.0257478136 0.0464553748 0.0257771493 + H 0.0604915722 0.0391523634 -0.0144293550 + H -0.0152871852 -0.0366197275 0.0567464882 + H -0.0376801638 0.0085950685 -0.0342353021 + O 0.0011461444 -0.0083156177 0.0059761231 + N 0.0113418056 0.0087199435 0.0100187579 + N 0.0012768421 -0.0002970140 0.0110469187 + N 0.0121782407 0.0085223265 -0.0108477103 + N -0.0081131872 -0.0028163212 -0.0135891115 + C -0.0282606273 -0.0225636208 0.0049739013 + O -0.0150021709 0.0112649891 -0.0025110853 + N -0.0008631877 0.0202817589 -0.0494779466 + H 0.0306948296 -0.0553915893 0.0268422952 + H 0.0232086126 -0.0101793660 -0.0080414567 + H -0.0168829645 0.0356623977 0.0501106484 + H -0.0260818432 -0.0039216317 -0.0204775659 + O -0.0040622414 0.0061210681 0.0013889715 + N 0.0118913103 -0.0056515481 -0.0202721450 + N -0.0305259404 0.0204085733 0.0021472688 + N -0.0004681593 0.0016817823 0.0056384076 + N -0.0020690330 -0.0020086105 0.0092127530 + C 0.0267654828 -0.0189510939 -0.0075612588 + O 0.0243900581 0.0281764060 0.0053047444 + N -0.0420801706 -0.0030287928 0.0317756746 + H -0.0191389031 -0.0370352087 -0.0211906340 + H -0.0470562458 -0.0221249682 0.0152420459 + H 0.0265474920 0.0490958948 -0.0745932253 + H 0.0607772816 -0.0154469364 0.0435816823 + 192 + i = 4, time = 2.000, E = -1436.1059223407 + O -0.0055390614 0.0060548944 0.0001290838 + N -0.0059887270 -0.0004441007 -0.0283103564 + N -0.0078025942 -0.0060276522 -0.0184668221 + N 0.0108165582 0.0116734477 0.0184976066 + N -0.0044784621 -0.0029889462 0.0108515084 + C 0.0074188970 0.0003606604 0.0104686072 + O 0.0031545664 -0.0159245398 0.0051506989 + N 0.0193401587 0.0237109964 -0.0062661093 + H -0.0009987200 -0.0018061796 0.0032053110 + H -0.0122490980 0.0062189862 0.0040045897 + H 0.0000665219 -0.0110129075 -0.0058643120 + H -0.0062897925 -0.0023454842 0.0012625785 + O -0.0029326827 -0.0027550560 -0.0010646852 + N 0.0066529140 -0.0084480408 0.0155859432 + N 0.0012402236 -0.0037567058 0.0114568708 + N 0.0058293755 -0.0013427302 -0.0112980579 + N -0.0028006568 0.0024235114 -0.0237909675 + C -0.0096103957 0.0080329155 0.0115157505 + O 0.0038534918 0.0156806212 0.0030819682 + N 0.0105876890 -0.0174544440 0.0162789721 + H 0.0046206451 0.0012117540 0.0092817776 + H 0.0020467980 -0.0093481240 -0.0096294712 + H 0.0014893589 0.0129779572 -0.0076081364 + H -0.0230540638 -0.0006083632 -0.0132923436 + O 0.0052781456 -0.0086049222 -0.0007585271 + N 0.0106506070 0.0051271145 0.0249478156 + N 0.0013841877 -0.0004322911 0.0073247025 + N 0.0092836716 0.0051800334 -0.0103479246 + N -0.0062750142 -0.0031817561 -0.0179868253 + C -0.0148277023 -0.0053676684 0.0044176627 + O -0.0376361542 0.0157584721 0.0068435574 + N -0.0235441118 0.0383752039 -0.0105105171 + H 0.0203991140 -0.0320138263 0.0147669797 + H 0.0381300121 -0.0241133941 -0.0093243704 + H 0.0030244341 -0.0001874641 0.0013909498 + H -0.0028202117 0.0008782162 -0.0072484085 + O 0.0000544369 0.0074185328 0.0013254621 + N -0.0053214843 0.0084804514 -0.0186023015 + N -0.0047267657 0.0062542003 -0.0029168947 + N -0.0040564804 -0.0021333406 0.0064658345 + N 0.0034717222 0.0025758566 -0.0017075370 + C 0.0117896564 -0.0117375718 0.0097814590 + O -0.0031106878 0.0107683877 0.0059242143 + N 0.0237057902 -0.0210989322 -0.0073099075 + H 0.0066704065 0.0072805994 -0.0033610365 + H -0.0164545130 -0.0001055878 0.0078342558 + H -0.0027164826 -0.0018337537 -0.0000441403 + H -0.0047908598 0.0032626954 -0.0052270816 + O -0.0006655482 0.0020809058 -0.0086746309 + N -0.0060406928 -0.0014608077 -0.0110860122 + N 0.0057524161 0.0040860092 0.0069094492 + N 0.0072139561 0.0067365437 0.0025934932 + N -0.0144909534 -0.0124464232 0.0147518679 + C -0.0008505117 0.0027873060 -0.0116375214 + O 0.0195925971 -0.0180980294 0.0002963306 + N 0.0179505054 0.0011532423 0.0047527538 + H 0.0003690927 0.0009736954 -0.0070541959 + H -0.0272465362 0.0133441632 0.0079801417 + H -0.0043548510 0.0024732929 -0.0011449223 + H 0.0016909273 0.0018337396 -0.0017235228 + O 0.0017490164 -0.0053745442 0.0211059326 + N -0.0066878756 0.0050481077 -0.0137029332 + N 0.0167083874 -0.0126188151 0.0070321478 + N 0.0011672032 -0.0000234997 -0.0170476066 + N 0.0099612028 -0.0037750821 -0.0142468268 + C -0.0299646243 0.0175049807 0.0247226973 + O 0.0071489807 -0.0072252124 -0.0067982821 + N -0.0326179230 -0.0231854751 0.0113642244 + H 0.0043936684 0.0210147821 0.0103306386 + H 0.0160288995 -0.0022028223 -0.0074688035 + H 0.0065208121 0.0033038653 0.0002394668 + H -0.0038483615 0.0111383797 -0.0047132915 + O 0.0055434812 -0.0059199130 -0.0137508913 + N 0.0065004063 0.0022869086 0.0359285137 + N 0.0053342390 0.0063590334 0.0165813961 + N -0.0097029025 -0.0115776801 -0.0078026532 + N 0.0031118874 0.0059750985 -0.0320653748 + C -0.0006914097 -0.0038430088 0.0101118174 + O -0.0136679277 0.0199717208 -0.0044770813 + N -0.0107631655 0.0071756051 0.0146247929 + H 0.0092263947 -0.0055707847 0.0136656865 + H 0.0273233660 -0.0119992166 -0.0099250319 + H 0.0035496939 -0.0100352324 -0.0019911724 + H -0.0222382190 0.0011674175 -0.0144686725 + O -0.0064140971 0.0039228860 -0.0007311495 + N -0.0044332214 0.0076323680 -0.0249480397 + N -0.0058167510 0.0079875534 0.0017399628 + N -0.0028238958 -0.0009206047 0.0010922840 + N -0.0000255720 0.0008480819 0.0159211550 + C 0.0276565071 -0.0199862735 -0.0029556194 + O 0.0203011894 0.0069656193 -0.0060638595 + N 0.0165216050 0.0142962907 -0.0078682146 + H -0.0114809659 -0.0100714574 -0.0055719837 + H -0.0291790604 -0.0122795302 0.0107993848 + H -0.0011974733 -0.0030112864 0.0039902679 + H 0.0094824091 0.0012076386 0.0058925068 + O 0.0064049427 0.0094213769 -0.0024290165 + N -0.0155929410 -0.0043652291 -0.0107157667 + N -0.0014444703 0.0012124705 0.0026884391 + N 0.0047224691 0.0020160483 0.0103406466 + N -0.0260078781 -0.0145317784 0.0150272481 + C 0.0372570535 0.0187874787 -0.0193145634 + O 0.0141662921 -0.0012289319 0.0014983497 + N 0.0517573535 -0.0269665531 -0.0003533304 + H -0.0119190286 0.0128796189 -0.0140953814 + H -0.0246549292 0.0057940385 0.0087147053 + H -0.0122031920 0.0181140461 0.0123142812 + H -0.0094488369 -0.0055316868 -0.0045937941 + O 0.0125981725 -0.0052094599 0.0068730289 + N -0.0065127336 0.0028181450 -0.0038758275 + N 0.0302872398 -0.0211772992 0.0233289062 + N -0.0119430408 0.0066549327 -0.0061970978 + N -0.0023283539 0.0062331439 -0.0050947769 + C -0.0208071590 0.0112396815 -0.0082149387 + O -0.0115058116 -0.0115685852 -0.0030140247 + N -0.0269474787 -0.0022925147 0.0033848667 + H 0.0085600470 0.0078374002 0.0097894309 + H 0.0262851050 0.0109571434 -0.0089109446 + H 0.0016105356 0.0055742146 -0.0035697363 + H -0.0052133333 -0.0052371767 0.0009234875 + O 0.0036388050 -0.0059149259 0.0153198851 + N -0.0098677938 -0.0073241409 -0.0094349430 + N 0.0217920460 0.0158793442 0.0200405355 + N -0.0058846306 -0.0074460679 -0.0164564825 + N -0.0045513169 0.0005247162 0.0091518134 + C -0.0072435551 -0.0053211340 -0.0119122085 + O -0.0139552984 0.0104824469 -0.0072789980 + N -0.0185312239 0.0170180103 0.0073732571 + H 0.0026848593 -0.0147763327 0.0144865467 + H 0.0229268531 -0.0058515452 -0.0111230381 + H 0.0054781600 -0.0052077534 0.0025393040 + H -0.0046584615 -0.0027121013 -0.0101509103 + O 0.0011893595 0.0063349441 -0.0022352655 + N -0.0056783553 0.0014968231 -0.0138141594 + N -0.0044582375 0.0078319579 0.0022562294 + N -0.0045595595 -0.0000311997 0.0089842845 + N -0.0022662419 0.0028392285 -0.0126652165 + C 0.0238990558 -0.0155210113 0.0134578576 + O -0.0080468662 -0.0015550358 0.0040929159 + N -0.0162733812 -0.0041380109 -0.0168177121 + H 0.0035963033 0.0066316929 -0.0046229690 + H -0.0058023220 0.0048750324 0.0076455141 + H 0.0001773393 -0.0011395348 -0.0049817429 + H 0.0286010930 -0.0068233743 0.0177469744 + O -0.0018064492 0.0087106552 -0.0131698510 + N -0.0032058936 0.0013120766 -0.0147823000 + N -0.0214592168 -0.0159339437 0.0117579544 + N -0.0104987751 -0.0070319464 -0.0005243423 + N 0.0037587447 0.0006138680 0.0039656717 + C 0.0426099650 0.0305075827 0.0059219672 + O 0.0041584698 -0.0070114990 0.0059083455 + N 0.0166908145 0.0009735918 -0.0304517893 + H 0.0034897282 -0.0154515201 0.0017222383 + H -0.0167318583 0.0071709868 0.0067833056 + H -0.0091799899 0.0179683299 0.0130722593 + H 0.0061891859 0.0024425995 0.0062111887 + O -0.0064450535 -0.0031022196 0.0043355359 + N 0.0087819761 -0.0083868396 -0.0009398838 + N 0.0043138476 -0.0038180051 0.0125903891 + N 0.0035605645 -0.0011466975 -0.0190406796 + N 0.0044930938 -0.0027882863 -0.0021234681 + C -0.0205607587 0.0178816347 0.0146200202 + O -0.0265171280 -0.0177965614 -0.0000232035 + N -0.0232606171 -0.0111599959 -0.0031918192 + H 0.0093470071 0.0124246167 0.0141593882 + H 0.0352915434 0.0178659595 -0.0111346922 + H 0.0031257916 0.0008723339 0.0117042523 + H -0.0023977185 -0.0010489417 -0.0120325525 + O 0.0011084076 -0.0052335346 0.0099850837 + N 0.0125938709 0.0102692286 0.0029442179 + N -0.0016027859 -0.0021775312 0.0127673305 + N 0.0165176435 0.0120367933 -0.0090691347 + N -0.0126485567 -0.0057783971 -0.0148702114 + C -0.0283263229 -0.0235400006 0.0075478135 + O 0.0047572739 -0.0044009759 -0.0062168995 + N -0.0314490038 0.0108539615 -0.0130666573 + H 0.0136154061 -0.0201591092 0.0136889066 + H 0.0029341421 0.0051667004 -0.0054017153 + H 0.0009355664 0.0002568837 0.0046544435 + H 0.0041040692 0.0054313534 0.0013554039 + O -0.0051075840 0.0066291036 0.0000825434 + N 0.0182662480 -0.0101772908 -0.0168215168 + N -0.0365711315 0.0243394548 0.0047711506 + N -0.0007080952 0.0032062017 0.0025045897 + N -0.0011449209 -0.0036125953 0.0090573215 + C 0.0267187203 -0.0188361853 -0.0109795663 + O -0.0025004849 0.0117126714 0.0102862149 + N 0.0021556245 -0.0039558611 -0.0072676841 + H -0.0022379302 -0.0059390099 -0.0098085788 + H -0.0242001269 -0.0026427675 0.0153101695 + H 0.0088183082 0.0059869017 -0.0231950163 + H 0.0210827594 -0.0036792950 0.0160973404 + 192 + i = 5, time = 2.500, E = -1436.0415622931 + O -0.0060889585 0.0043290146 -0.0014235839 + N -0.0058339218 0.0001879546 -0.0262233227 + N -0.0069349537 -0.0059334759 -0.0214976311 + N 0.0131577496 0.0138061028 0.0188082044 + N -0.0041480844 -0.0022935216 0.0110449644 + C 0.0025070110 -0.0041757163 0.0118361956 + O -0.0143456477 -0.0054482082 0.0096090648 + N 0.0419208047 0.0299445060 -0.0359813858 + H 0.0099251083 -0.0238141841 0.0136119235 + H 0.0047680562 -0.0058520189 0.0003249740 + H -0.0128496721 0.0115340364 0.0278513976 + H -0.0267478008 -0.0081218027 -0.0128743004 + O -0.0039882286 -0.0019358541 0.0001885570 + N 0.0067430619 -0.0085949452 0.0106886792 + N -0.0010420970 -0.0024315799 0.0127908229 + N 0.0073004896 -0.0024175149 -0.0098519660 + N -0.0047996782 0.0037990366 -0.0269428360 + C -0.0050720419 0.0050533732 0.0147129468 + O 0.0165737979 0.0274068632 0.0030633658 + N -0.0120591112 -0.0065678676 0.0271088673 + H -0.0070397648 -0.0234955338 0.0005355353 + H -0.0123759286 -0.0205385666 -0.0096386377 + H 0.0100645156 0.0335778795 -0.0327576002 + H 0.0050289157 -0.0091420237 0.0087272823 + O 0.0063320965 -0.0076364821 0.0010175843 + N 0.0114170479 0.0055491899 0.0219494097 + N -0.0008419101 -0.0018380068 0.0078839434 + N 0.0116526742 0.0070388038 -0.0086066267 + N -0.0091495607 -0.0055338285 -0.0196959869 + C -0.0114733833 -0.0019090993 0.0062204839 + O -0.0149371424 -0.0043376280 0.0045922165 + N -0.0405744232 0.0235105290 0.0140256158 + H 0.0053044498 0.0011085177 0.0014804894 + H 0.0136679052 -0.0059291635 -0.0066807839 + H 0.0142862920 -0.0225558205 -0.0278465696 + H 0.0201443500 0.0065059724 0.0088233841 + O 0.0003636856 0.0083619713 0.0001658862 + N -0.0049840684 0.0085233176 -0.0145022783 + N -0.0031831857 0.0054447181 -0.0024718686 + N -0.0050086414 -0.0018509825 0.0040610009 + N 0.0054172773 0.0025223225 -0.0042895153 + C 0.0077444532 -0.0095733460 0.0108782552 + O -0.0218260903 -0.0009311043 0.0109145473 + N 0.0440103689 -0.0284966386 -0.0307050392 + H 0.0189429495 0.0279902537 0.0048477639 + H 0.0000472283 0.0144795992 0.0044880897 + H -0.0150361733 -0.0232547106 0.0286315839 + H -0.0233667078 0.0096017359 -0.0204857471 + O -0.0005810583 -0.0009060459 -0.0123394838 + N -0.0060858347 -0.0012579788 -0.0052989637 + N 0.0094950038 0.0063463098 0.0092903973 + N 0.0087358386 0.0077386576 -0.0005047831 + N -0.0164333202 -0.0139465136 0.0157252970 + C -0.0076182748 -0.0010945531 -0.0148499970 + O -0.0010460693 -0.0021039136 0.0035751954 + N 0.0383507301 0.0089178075 -0.0145755324 + H 0.0128667333 -0.0231637655 0.0007766788 + H -0.0060382952 -0.0028006460 0.0050234880 + H -0.0156547018 0.0239728366 0.0279576103 + H -0.0196666741 -0.0027128752 -0.0188231792 + O 0.0017892170 -0.0053394521 0.0279258056 + N -0.0095317994 0.0077108199 -0.0245787813 + N 0.0178271046 -0.0131576041 0.0072200745 + N 0.0013122996 -0.0007396570 -0.0169479889 + N 0.0110545685 -0.0039562837 -0.0150369019 + C -0.0302924511 0.0167850284 0.0306570787 + O 0.0247827980 0.0046420323 -0.0121451967 + N -0.0555059650 -0.0112797122 0.0338171578 + H -0.0111222185 -0.0061096650 -0.0019178655 + H 0.0010798878 -0.0166161317 -0.0036944807 + H 0.0184089916 0.0246732964 -0.0266077716 + H 0.0207406249 0.0069427723 0.0138018677 + O 0.0070206069 -0.0035950099 -0.0150774256 + N 0.0064326513 0.0021267169 0.0351581218 + N 0.0039387295 0.0062955309 0.0190390456 + N -0.0118289516 -0.0135447362 -0.0054400451 + N 0.0024282232 0.0059900419 -0.0371033818 + C 0.0057338958 -0.0001207544 0.0130762671 + O 0.0082531846 0.0055279612 -0.0076649728 + N -0.0382594440 -0.0078909458 0.0287907248 + H -0.0027213663 0.0206375198 0.0043833520 + H 0.0063047028 0.0041115007 -0.0082894920 + H 0.0141998046 -0.0317379314 -0.0276431685 + H 0.0054466683 0.0107744304 0.0069424230 + O -0.0081035046 0.0033966941 -0.0026203436 + N -0.0036336779 0.0075529220 -0.0219709306 + N -0.0044543633 0.0075859625 0.0030668675 + N -0.0034585840 -0.0005006653 -0.0025213326 + N 0.0013054036 0.0002532555 0.0173485369 + C 0.0269758401 -0.0194945200 -0.0044501084 + O -0.0002975471 -0.0096180822 -0.0046340023 + N 0.0385112690 0.0032164504 -0.0281240891 + H 0.0006391191 0.0158062639 0.0069115276 + H -0.0080869450 0.0045071716 0.0093732064 + H -0.0121251833 -0.0246820186 0.0312397903 + H -0.0141395757 0.0091505828 -0.0125585624 + O 0.0080489943 0.0084852430 -0.0048384898 + N -0.0174878353 -0.0045170893 -0.0043635788 + N 0.0007799965 0.0028689504 0.0043733323 + N 0.0056009198 0.0018391394 0.0086615048 + N -0.0304332246 -0.0164365028 0.0160850162 + C 0.0388612779 0.0182829788 -0.0245804226 + O -0.0050624730 0.0167089027 0.0052920328 + N 0.0666086193 -0.0118270770 -0.0176646485 + H 0.0017784646 -0.0152850575 -0.0038875759 + H -0.0059957581 -0.0103633564 0.0047022402 + H -0.0223903002 0.0360272624 0.0337368809 + H -0.0277969042 -0.0112296810 -0.0184778742 + O 0.0144750430 -0.0050084495 0.0097212498 + N -0.0093967074 0.0051327111 -0.0129425024 + N 0.0340753357 -0.0237386602 0.0272195259 + N -0.0145927941 0.0074237870 -0.0037407106 + N -0.0042960938 0.0084765754 -0.0040192854 + C -0.0190499484 0.0089787129 -0.0091331626 + O 0.0104607252 0.0032607178 -0.0063845022 + N -0.0477622549 0.0105815280 0.0236176487 + H -0.0043925550 -0.0175207937 -0.0011718536 + H 0.0054168705 -0.0046076764 -0.0069150504 + H 0.0128765167 0.0270935780 -0.0300200194 + H 0.0161206676 -0.0137990596 0.0188000434 + O 0.0041127685 -0.0044956869 0.0205156623 + N -0.0133041996 -0.0094675817 -0.0194420712 + N 0.0238552211 0.0179331612 0.0232784556 + N -0.0072108817 -0.0086373903 -0.0161898194 + N -0.0066799439 -0.0004939066 0.0131260826 + C -0.0024675402 -0.0021035766 -0.0136322235 + O 0.0060015643 -0.0046547260 -0.0106530654 + N -0.0381207649 0.0046125691 0.0285897560 + H -0.0141228860 0.0116689258 0.0051642660 + H 0.0033100705 0.0096128524 -0.0099667689 + H 0.0168789312 -0.0269524742 -0.0249851988 + H 0.0203026329 0.0044603758 0.0063031067 + O 0.0019070202 0.0067850241 -0.0045039965 + N -0.0054224656 -0.0002146542 -0.0082892020 + N -0.0027986224 0.0073772875 0.0038015393 + N -0.0056262552 0.0005997415 0.0072305687 + N -0.0016585578 0.0028036338 -0.0175488979 + C 0.0226534149 -0.0142045201 0.0152452610 + O -0.0242439233 -0.0114836906 0.0067594118 + N 0.0145701001 -0.0119335638 -0.0302635759 + H 0.0157049079 0.0276920452 0.0039726635 + H 0.0095879937 0.0161613151 0.0062390325 + H -0.0119405452 -0.0246829535 0.0244117916 + H -0.0019451443 0.0036735962 -0.0065611992 + O -0.0018096979 0.0080009554 -0.0182174767 + N -0.0020820563 0.0025460859 -0.0094868652 + N -0.0239359176 -0.0183141921 0.0150980188 + N -0.0130231469 -0.0091536910 -0.0043611265 + N 0.0061095135 0.0022596523 0.0025192956 + C 0.0452652234 0.0325336581 0.0064764685 + O -0.0154569064 0.0070163477 0.0088929637 + N 0.0416731423 0.0081988616 -0.0426176991 + H 0.0122693734 -0.0348442988 0.0100834924 + H 0.0025285145 -0.0061591753 0.0045590170 + H -0.0179072111 0.0364904081 0.0348848899 + H -0.0184121216 -0.0033719003 -0.0116760617 + O -0.0079552361 -0.0030246992 0.0072078959 + N 0.0094085015 -0.0086627777 -0.0092750970 + N 0.0027296426 -0.0024388329 0.0141683773 + N 0.0043909478 -0.0021154244 -0.0193378471 + N 0.0042361671 -0.0026078787 -0.0001404364 + C -0.0183600567 0.0171067654 0.0184979563 + O -0.0042364996 -0.0004848099 -0.0045540083 + N -0.0463300435 -0.0025308889 0.0215351553 + H -0.0039495820 -0.0153864164 0.0046717772 + H 0.0130180981 -0.0008032156 -0.0080031504 + H 0.0153174776 0.0261008165 -0.0183608602 + H 0.0220876938 -0.0073412855 0.0029601194 + O 0.0009979041 -0.0015922257 0.0144195977 + N 0.0135865130 0.0115471641 -0.0046105346 + N -0.0043728176 -0.0039804028 0.0142354645 + N 0.0209345335 0.0155240096 -0.0069572561 + N -0.0173629546 -0.0089211735 -0.0159218473 + C -0.0277084164 -0.0240131905 0.0099710420 + O 0.0190746602 -0.0156474691 -0.0090193939 + N -0.0481237488 -0.0012834958 0.0133084289 + H -0.0006362088 0.0093509371 0.0025747971 + H -0.0120474314 0.0158841735 -0.0034229058 + H 0.0128870531 -0.0232176196 -0.0255942026 + H 0.0237127155 0.0114486458 0.0157712027 + O -0.0060898941 0.0072157408 -0.0016682171 + N 0.0246648849 -0.0147343279 -0.0128864337 + N -0.0423850193 0.0282645307 0.0075494153 + N -0.0009227979 0.0046809919 -0.0006957004 + N -0.0002099316 -0.0051951431 0.0085776126 + C 0.0262029683 -0.0184151183 -0.0140362975 + O -0.0247239900 -0.0010003950 0.0141045090 + N 0.0325042588 -0.0081373165 -0.0345973323 + H 0.0113241631 0.0184640075 -0.0007002908 + H -0.0052231416 0.0127305972 0.0160472993 + H -0.0028493695 -0.0239055158 0.0120275623 + H -0.0082328045 0.0048481684 -0.0039223964 + 192 + i = 6, time = 3.000, E = -1435.8361956567 + O -0.0063727062 0.0024884035 -0.0030469084 + N -0.0056430690 0.0008581232 -0.0235511386 + N -0.0060539724 -0.0058209075 -0.0241824013 + N 0.0153230953 0.0157789069 0.0188222479 + N -0.0036936997 -0.0015340076 0.0111006683 + C -0.0024758248 -0.0087228739 0.0130462003 + O -0.0265249685 0.0012286124 0.0131581220 + N 0.0543433144 0.0358851200 -0.0547054295 + H 0.0174816617 -0.0390847756 0.0211410897 + H 0.0166401235 -0.0138326053 -0.0026398253 + H -0.0207187972 0.0248218968 0.0481334439 + H -0.0389438708 -0.0114220603 -0.0215130193 + O -0.0049286218 -0.0009587201 0.0014263940 + N 0.0068228833 -0.0086315230 0.0054485733 + N -0.0032015663 -0.0011863574 0.0139402446 + N 0.0087994638 -0.0034997663 -0.0082791182 + N -0.0068913230 0.0052215248 -0.0296912061 + C -0.0003430830 0.0019495006 0.0175603820 + O 0.0244222030 0.0350118807 0.0035050731 + N -0.0245247952 0.0026908216 0.0322044290 + H -0.0152354443 -0.0412214401 -0.0058490228 + H -0.0223298478 -0.0276572653 -0.0099525339 + H 0.0153574962 0.0453939724 -0.0472116849 + H 0.0230298270 -0.0143294247 0.0233610397 + O 0.0072213709 -0.0064882884 0.0029792155 + N 0.0120054022 0.0058619499 0.0183580823 + N -0.0029397322 -0.0031038892 0.0083760364 + N 0.0140161698 0.0088823441 -0.0067047605 + N -0.0121177257 -0.0080003223 -0.0211188953 + C -0.0078900594 0.0016463855 0.0079063793 + O 0.0021850152 -0.0194901131 0.0029977302 + N -0.0481714236 0.0101149362 0.0297435160 + H -0.0059464743 0.0260602236 -0.0086675095 + H -0.0052360142 0.0073904442 -0.0047858045 + H 0.0211726828 -0.0358418563 -0.0454010357 + H 0.0342927056 0.0095997996 0.0189829073 + O 0.0005916240 0.0093864334 -0.0010718566 + N -0.0045913941 0.0084219290 -0.0100306401 + N -0.0017251413 0.0046917536 -0.0019783158 + N -0.0058916109 -0.0015814510 0.0016364019 + N 0.0072992045 0.0024494163 -0.0068340365 + C 0.0034821661 -0.0072344856 0.0118426262 + O -0.0351754381 -0.0085954641 0.0151750612 + N 0.0549431486 -0.0353959870 -0.0454182722 + H 0.0275516508 0.0421619603 0.0106901196 + H 0.0116698615 0.0246597460 0.0015679024 + H -0.0227964959 -0.0358216688 0.0455707469 + H -0.0341634560 0.0134689536 -0.0300355621 + O -0.0003511886 -0.0039979099 -0.0160633970 + N -0.0061237620 -0.0010749695 0.0007303688 + N 0.0129136001 0.0084369850 0.0115000660 + N 0.0101363253 0.0086666387 -0.0035129048 + N -0.0181272577 -0.0152828488 0.0163966253 + C -0.0142935990 -0.0049292486 -0.0176461068 + O -0.0163058840 0.0097126458 0.0059739102 + N 0.0491618557 0.0161766400 -0.0258341840 + H 0.0217040370 -0.0403152439 0.0061936277 + H 0.0099242598 -0.0143255753 0.0026825836 + H -0.0225277316 0.0364192318 0.0452964358 + H -0.0326718914 -0.0050215832 -0.0297659198 + O 0.0018775299 -0.0052685676 0.0345061909 + N -0.0121796090 0.0101913062 -0.0349277018 + N 0.0187540544 -0.0135496867 0.0072264149 + N 0.0014477759 -0.0014679488 -0.0166544045 + N 0.0119273476 -0.0040353463 -0.0155595127 + C -0.0301372601 0.0157739927 0.0358940015 + O 0.0369949706 0.0124048860 -0.0168830284 + N -0.0680943494 -0.0001749447 0.0483972378 + H -0.0224294834 -0.0258532331 -0.0112364944 + H -0.0090521642 -0.0266341158 -0.0003127191 + H 0.0257307757 0.0373740610 -0.0424587166 + H 0.0361793286 0.0046460656 0.0258979209 + O 0.0084421258 -0.0007272903 -0.0161641981 + N 0.0063141773 0.0019623715 0.0335663138 + N 0.0025798339 0.0061991582 0.0211679446 + N -0.0137495411 -0.0152620082 -0.0028899060 + N 0.0015856246 0.0058662734 -0.0415803349 + C 0.0120963266 0.0036108025 0.0157257236 + O 0.0247047080 -0.0045234060 -0.0099880128 + N -0.0547102201 -0.0208591596 0.0366425080 + H -0.0113058337 0.0395068509 -0.0025766160 + H -0.0095851764 0.0156417324 -0.0072384741 + H 0.0208888168 -0.0444977163 -0.0424508681 + H 0.0232397542 0.0168916315 0.0212908499 + O -0.0097871262 0.0028258544 -0.0047064599 + N -0.0026659542 0.0073358842 -0.0183830455 + N -0.0031387459 0.0072258506 0.0042956794 + N -0.0040264327 -0.0001572228 -0.0060755186 + N 0.0027019392 -0.0003760456 0.0184512844 + C 0.0257034866 -0.0185899353 -0.0057330524 + O -0.0154612204 -0.0214679240 -0.0038197768 + N 0.0504893791 -0.0064134034 -0.0405461125 + H 0.0093207210 0.0343436701 0.0164814526 + H 0.0079327277 0.0166741797 0.0084816950 + H -0.0190329272 -0.0376109318 0.0471849434 + H -0.0287750165 0.0141954614 -0.0245365659 + O 0.0096418054 0.0072734932 -0.0073578775 + N -0.0191320071 -0.0045160976 0.0023634008 + N 0.0028412552 0.0043760766 0.0059719352 + N 0.0063520240 0.0016170411 0.0069006704 + N -0.0342519954 -0.0180723288 0.0168108952 + C 0.0397670776 0.0173875106 -0.0293537637 + O -0.0194233748 0.0298525023 0.0081185212 + N 0.0729268291 0.0010622067 -0.0282316349 + H 0.0118710542 -0.0357761549 0.0037300122 + H 0.0076834412 -0.0218899892 0.0010413111 + H -0.0286112617 0.0461561896 0.0457964414 + H -0.0385703961 -0.0146109200 -0.0270358635 + O 0.0156329900 -0.0048994551 0.0124742111 + N -0.0120897020 0.0073289171 -0.0219531648 + N 0.0374165665 -0.0261039410 0.0306043427 + N -0.0170592934 0.0081164835 -0.0012040392 + N -0.0063106533 0.0106941030 -0.0028664372 + C -0.0170531725 0.0065367794 -0.0100078602 + O 0.0268876754 0.0136642269 -0.0087857565 + N -0.0589211871 0.0218151560 0.0361596823 + H -0.0138079753 -0.0355535340 -0.0095460802 + H -0.0102569343 -0.0155354901 -0.0054910696 + H 0.0199831618 0.0397001893 -0.0452871576 + H 0.0291202254 -0.0194036867 0.0304482953 + O 0.0045346643 -0.0029942736 0.0255731741 + N -0.0163953217 -0.0114009629 -0.0291047474 + N 0.0256400128 0.0197644061 0.0260698037 + N -0.0084344824 -0.0097335574 -0.0156612286 + N -0.0086975714 -0.0014245848 0.0167973678 + C 0.0023414271 0.0011122992 -0.0152299896 + O 0.0209413575 -0.0155033478 -0.0130510886 + N -0.0476863451 -0.0064677081 0.0417836923 + H -0.0267227757 0.0307546368 -0.0015956748 + H -0.0113151679 0.0204760898 -0.0093012373 + H 0.0238425260 -0.0396465458 -0.0413340697 + H 0.0358867439 0.0090137804 0.0166371967 + O 0.0026498054 0.0072379612 -0.0068001157 + N -0.0051056410 -0.0020275626 -0.0023478116 + N -0.0011271600 0.0069047482 0.0052017453 + N -0.0067394759 0.0012195101 0.0054627598 + N -0.0009684589 0.0026784967 -0.0221648847 + C 0.0210012028 -0.0126116545 0.0166403409 + O -0.0353070054 -0.0175437332 0.0086235919 + N 0.0333714832 -0.0189814752 -0.0369790494 + H 0.0241697130 0.0421942836 0.0102373805 + H 0.0203179150 0.0233765558 0.0052466358 + H -0.0196350824 -0.0386770907 0.0417795844 + H -0.0216019079 0.0107331335 -0.0229604541 + O -0.0016748793 0.0071766161 -0.0233026434 + N -0.0007713911 0.0038882462 -0.0037765041 + N -0.0262745231 -0.0205630377 0.0180337346 + N -0.0154758941 -0.0111851949 -0.0080215215 + N 0.0085621908 0.0040048965 0.0010678708 + C 0.0470639525 0.0339392379 0.0069702812 + O -0.0296591239 0.0168168913 0.0108992528 + N 0.0566433788 0.0140592477 -0.0489341556 + H 0.0178994730 -0.0478272490 0.0160393107 + H 0.0166633524 -0.0151320624 0.0029924197 + H -0.0231139713 0.0470458991 0.0470570640 + H -0.0337995855 -0.0066075314 -0.0231797460 + O -0.0093106115 -0.0032407320 0.0103009993 + N 0.0099813480 -0.0088824683 -0.0176234835 + N 0.0012478595 -0.0011216314 0.0154294361 + N 0.0051533821 -0.0030132886 -0.0193238836 + N 0.0038733376 -0.0023641932 0.0020455615 + C -0.0157174406 0.0160358042 0.0218422893 + O 0.0124343424 0.0120745686 -0.0082598542 + N -0.0586219205 0.0059696489 0.0371626496 + H -0.0136166675 -0.0358266127 -0.0023536996 + H -0.0038697607 -0.0147152829 -0.0054033949 + H 0.0226974370 0.0412616404 -0.0363457520 + H 0.0374354318 -0.0109277270 0.0121659793 + O 0.0008988944 0.0017684662 0.0190173797 + N 0.0142794037 0.0125365470 -0.0122151715 + N -0.0068911281 -0.0056132997 0.0154703785 + N 0.0253111265 0.0188649043 -0.0047302166 + N -0.0221894800 -0.0121715077 -0.0167312914 + C -0.0264461714 -0.0240162161 0.0120912810 + O 0.0284952843 -0.0230975570 -0.0109239960 + N -0.0556155211 -0.0125221513 0.0303122692 + H -0.0111743028 0.0311732822 -0.0058127330 + H -0.0223304266 0.0226074696 -0.0019621813 + H 0.0203223505 -0.0371114745 -0.0437032972 + H 0.0352955209 0.0149292583 0.0245427497 + O -0.0069961433 0.0078281720 -0.0034881748 + N 0.0308951898 -0.0191836682 -0.0087766855 + N -0.0479841246 0.0320593123 0.0103398892 + N -0.0012187810 0.0061373923 -0.0038354947 + N 0.0007838983 -0.0067940284 0.0079265888 + C 0.0252567004 -0.0177115819 -0.0167817798 + O -0.0411534229 -0.0093548291 0.0169409452 + N 0.0506894735 -0.0138363205 -0.0518016087 + H 0.0211587072 0.0359390358 0.0060139104 + H 0.0088979548 0.0233434253 0.0170908618 + H -0.0098427577 -0.0419435341 0.0330831608 + H -0.0272862181 0.0101887161 -0.0168712021 + 192 + i = 7, time = 3.500, E = -1435.5729821852 + O -0.0064791715 0.0006789780 -0.0045032132 + N -0.0054421413 0.0015338322 -0.0206995617 + N -0.0052125556 -0.0057266158 -0.0264991634 + N 0.0172633024 0.0175696228 0.0186493032 + N -0.0031469082 -0.0007311260 0.0111689864 + C -0.0073960003 -0.0131847741 0.0140758424 + O -0.0341850919 0.0049566596 0.0157699711 + N 0.0601991630 0.0406345462 -0.0656397560 + H 0.0224368051 -0.0492093272 0.0263964650 + H 0.0243174551 -0.0185979818 -0.0049625737 + H -0.0252674658 0.0320841156 0.0593425196 + H -0.0457174027 -0.0130883718 -0.0265510006 + O -0.0056731026 0.0002622800 0.0024593436 + N 0.0069155853 -0.0085817076 0.0001770667 + N -0.0051822236 -0.0000511140 0.0148029078 + N 0.0102587398 -0.0045286015 -0.0066151079 + N -0.0089868208 0.0066265704 -0.0319552373 + C 0.0044712315 -0.0011992502 0.0199194740 + O 0.0286071538 0.0395746171 0.0041450460 + N -0.0301538623 0.0094849368 0.0341707329 + H -0.0205957617 -0.0532125606 -0.0103569903 + H -0.0290009539 -0.0317497393 -0.0102768501 + H 0.0186966732 0.0515844156 -0.0547743868 + H 0.0335239127 -0.0170827045 0.0324039503 + O 0.0079206915 -0.0052593394 0.0048913885 + N 0.0124342946 0.0060767330 0.0145505522 + N -0.0048256151 -0.0041778635 0.0087567800 + N 0.0163196345 0.0106419708 -0.0047662282 + N -0.0150995506 -0.0105032088 -0.0223015189 + C -0.0042031156 0.0051976590 0.0093971531 + O 0.0134699027 -0.0298231940 0.0020654857 + N -0.0502035429 0.0000908034 0.0389297542 + H -0.0136454889 0.0433499048 -0.0158166269 + H -0.0183707148 0.0159209678 -0.0035119314 + H 0.0252547334 -0.0431363676 -0.0552373595 + H 0.0423906781 0.0110372589 0.0250683307 + O 0.0007012084 0.0104192180 -0.0020507547 + N -0.0041896949 0.0082276061 -0.0055395168 + N -0.0003307348 0.0039748912 -0.0014808308 + N -0.0068161130 -0.0012710976 -0.0007220238 + N 0.0091481703 0.0023024256 -0.0091363397 + C -0.0008935656 -0.0047850580 0.0125663083 + O -0.0439475600 -0.0129335464 0.0187000154 + N 0.0599381520 -0.0410314583 -0.0541973279 + H 0.0332584088 0.0513790075 0.0147521427 + H 0.0193372088 0.0311439465 -0.0009497988 + H -0.0275249422 -0.0425889458 0.0547875547 + H -0.0398958736 0.0156537115 -0.0357243902 + O 0.0000101343 -0.0070067642 -0.0195401812 + N -0.0061526101 -0.0009096379 0.0065415770 + N 0.0159519551 0.0103224504 0.0134785027 + N 0.0113331542 0.0094806154 -0.0062556458 + N -0.0195412246 -0.0164231570 0.0169077802 + C -0.0207066307 -0.0086196721 -0.0200498597 + O -0.0265117825 0.0177544793 0.0074399161 + N 0.0539692714 0.0220094474 -0.0317761828 + H 0.0275704223 -0.0519561685 0.0098184192 + H 0.0209836048 -0.0216497571 0.0008821914 + H -0.0265768002 0.0429790661 0.0548296234 + H -0.0400701887 -0.0059593395 -0.0364413251 + O 0.0020519277 -0.0051333926 0.0405696568 + N -0.0146198808 0.0124877495 -0.0443420117 + N 0.0195445343 -0.0138288491 0.0069479974 + N 0.0014872330 -0.0021292028 -0.0162249061 + N 0.0126421420 -0.0040556621 -0.0157030676 + C -0.0294907881 0.0144843814 0.0401973192 + O 0.0447953560 0.0168334980 -0.0209096602 + N -0.0741920218 0.0087810795 0.0574100322 + H -0.0299911072 -0.0391619587 -0.0178577044 + H -0.0154591673 -0.0330191252 0.0026702083 + H 0.0300517108 0.0443216935 -0.0511836920 + H 0.0451704026 0.0035114668 0.0333924988 + O 0.0096165726 0.0024420478 -0.0171837631 + N 0.0061608363 0.0018034174 0.0315423449 + N 0.0013506530 0.0061344200 0.0229545426 + N -0.0154642918 -0.0167545989 -0.0003157130 + N 0.0006349813 0.0056236381 -0.0454525754 + C 0.0182379507 0.0072445221 0.0179535537 + O 0.0359312398 -0.0107066658 -0.0115561900 + N -0.0635712476 -0.0306352062 0.0406604862 + H -0.0170934419 0.0523660611 -0.0075969636 + H -0.0206795672 0.0230640698 -0.0065679199 + H 0.0250683122 -0.0513232588 -0.0503043138 + H 0.0338269635 0.0203839612 0.0303370834 + O -0.0113726309 0.0022391721 -0.0066527220 + N -0.0015784985 0.0069877596 -0.0145392861 + N -0.0018470136 0.0068891624 0.0053906057 + N -0.0045978864 0.0001414998 -0.0094567388 + N 0.0041725288 -0.0010579945 0.0193147994 + C 0.0238724765 -0.0172973051 -0.0068519028 + O -0.0254352672 -0.0290823805 -0.0034954369 + N 0.0559612146 -0.0135351005 -0.0475770076 + H 0.0151248149 0.0467830088 0.0234126131 + H 0.0191536565 0.0245577387 0.0079063502 + H -0.0233422878 -0.0447251875 0.0557960858 + H -0.0370989360 0.0171382589 -0.0318768891 + O 0.0111303769 0.0058692634 -0.0097235186 + N -0.0205252979 -0.0043700806 0.0090989998 + N 0.0047140233 0.0057223435 0.0075441855 + N 0.0070033475 0.0013932318 0.0051156148 + N -0.0374656951 -0.0194476975 0.0171329429 + C 0.0399928045 0.0161205468 -0.0334625592 + O -0.0292955013 0.0384186590 0.0099177289 + N 0.0744171144 0.0105802498 -0.0341727253 + H 0.0187809255 -0.0497261147 0.0091108119 + H 0.0170024468 -0.0293133198 -0.0021898922 + H -0.0322896590 0.0514290649 0.0520773124 + H -0.0444297326 -0.0164721164 -0.0320917193 + O 0.0161434632 -0.0048963834 0.0148239129 + N -0.0145112505 0.0093426270 -0.0304332532 + N 0.0403041918 -0.0282335704 0.0334938878 + N -0.0192383857 0.0086844371 0.0013125722 + N -0.0083375493 0.0128831157 -0.0018344948 + C -0.0148870146 0.0039729676 -0.0107502434 + O 0.0381089431 0.0202380594 -0.0102924730 + N -0.0641126349 0.0304398141 0.0434529163 + H -0.0202216654 -0.0476530779 -0.0156857251 + H -0.0210748024 -0.0223529073 -0.0044675121 + H 0.0243859612 0.0465073249 -0.0533971153 + H 0.0366048633 -0.0229065121 0.0377694329 + O 0.0049569770 -0.0014874305 0.0301143253 + N -0.0190905924 -0.0130761841 -0.0380097366 + N 0.0271097046 0.0213255621 0.0283646946 + N -0.0094839537 -0.0107037352 -0.0149114233 + N -0.0105917577 -0.0022606826 0.0200571923 + C 0.0070928929 0.0042653118 -0.0166569177 + O 0.0312350554 -0.0225600513 -0.0146439354 + N -0.0511691903 -0.0150196881 0.0494923308 + H -0.0354789226 0.0435927728 -0.0062550102 + H -0.0214954014 0.0273277773 -0.0089137268 + H 0.0279612685 -0.0464983207 -0.0504227032 + H 0.0448430984 0.0117136176 0.0227087983 + O 0.0033783965 0.0076254367 -0.0089917298 + N -0.0047174602 -0.0039038627 0.0036367097 + N 0.0004344351 0.0064951316 0.0065381896 + N -0.0078046481 0.0017348021 0.0037744983 + N -0.0003048517 0.0025376086 -0.0265444497 + C 0.0190087682 -0.0108054468 0.0177977808 + O -0.0423265289 -0.0207938256 0.0098365440 + N 0.0436112186 -0.0244740199 -0.0399230770 + H 0.0297643046 0.0517399414 0.0147384185 + H 0.0274495202 0.0275139972 0.0044657967 + H -0.0244393436 -0.0462606129 0.0512616290 + H -0.0331149920 0.0150678803 -0.0332312870 + O -0.0014497365 0.0062962684 -0.0281829945 + N 0.0006897784 0.0053108024 0.0020086936 + N -0.0284476649 -0.0226455250 0.0206549530 + N -0.0177744635 -0.0130467714 -0.0114341527 + N 0.0110066978 0.0057704421 -0.0003765454 + C 0.0480027354 0.0347242211 0.0074649893 + O -0.0390962812 0.0230533275 0.0120799734 + N 0.0647743476 0.0182565003 -0.0518610784 + H 0.0212496125 -0.0562360311 0.0202368101 + H 0.0263194839 -0.0204911753 0.0019020665 + H -0.0261676627 0.0525521627 0.0532254849 + H -0.0426453314 -0.0081253393 -0.0301640724 + O -0.0105026359 -0.0037251179 0.0131706260 + N 0.0105314612 -0.0090739214 -0.0255138471 + N -0.0001598439 0.0001507573 0.0164250194 + N 0.0059633426 -0.0038955942 -0.0191014829 + N 0.0033552044 -0.0020166183 0.0041993777 + C -0.0126892386 0.0146892103 0.0247423139 + O 0.0235308029 0.0201572045 -0.0110500242 + N -0.0640496317 0.0129046927 0.0463740458 + H -0.0201845911 -0.0498740126 -0.0073381155 + H -0.0155283603 -0.0239445168 -0.0033619336 + H 0.0269869440 0.0496646507 -0.0463729915 + H 0.0464651185 -0.0127037654 0.0174726296 + O 0.0008859761 0.0043821332 0.0234193897 + N 0.0147353808 0.0132891454 -0.0194998411 + N -0.0091820457 -0.0071026354 0.0164408348 + N 0.0295841685 0.0220089322 -0.0024369655 + N -0.0270397117 -0.0154543776 -0.0173763880 + C -0.0245772167 -0.0235731128 0.0138961670 + O 0.0341573393 -0.0277473939 -0.0120207679 + N -0.0577926440 -0.0213403031 0.0405138949 + H -0.0184069476 0.0461491800 -0.0117857634 + H -0.0290474024 0.0263675729 -0.0008271440 + H 0.0248181934 -0.0447370316 -0.0537753736 + H 0.0416023061 0.0167387108 0.0295611955 + O -0.0078145618 0.0083926428 -0.0052150952 + N 0.0367840986 -0.0234051293 -0.0047926506 + N -0.0534480248 0.0356813923 0.0131138238 + N -0.0015271248 0.0074961164 -0.0067866426 + N 0.0017482849 -0.0083527044 0.0070947235 + C 0.0239012085 -0.0167455824 -0.0190486454 + O -0.0524339826 -0.0140249459 0.0189980170 + N 0.0605549241 -0.0195065616 -0.0620917529 + H 0.0278542870 0.0478442693 0.0108184248 + H 0.0187370123 0.0298843567 0.0181154460 + H -0.0139469139 -0.0518352796 0.0445638702 + H -0.0386658547 0.0131762800 -0.0246275427 + 192 + i = 8, time = 4.000, E = -1435.3130378779 + O -0.0065227725 -0.0009539525 -0.0056665890 + N -0.0052920489 0.0021685716 -0.0179046530 + N -0.0043861118 -0.0056286944 -0.0283117049 + N 0.0189880899 0.0191839254 0.0182227807 + N -0.0025915594 0.0000522773 0.0112785899 + C -0.0121342484 -0.0174816512 0.0149409707 + O -0.0384342273 0.0066419223 0.0175747939 + N 0.0619498418 0.0438665988 -0.0715115562 + H 0.0255129206 -0.0555825783 0.0299559759 + H 0.0290378882 -0.0211090203 -0.0068060349 + H -0.0277131002 0.0356396671 0.0649219246 + H -0.0490327534 -0.0137336967 -0.0293221526 + O -0.0061475110 0.0017603256 0.0030004074 + N 0.0070454671 -0.0084824066 -0.0047570733 + N -0.0069985524 0.0009871618 0.0154393244 + N 0.0117645662 -0.0055596445 -0.0049724492 + N -0.0111000321 0.0080346157 -0.0338807422 + C 0.0092697224 -0.0043333386 0.0218737707 + O 0.0302946641 0.0420561157 0.0047918946 + N -0.0316813768 0.0140562008 0.0345417668 + H -0.0238778018 -0.0611063777 -0.0135315908 + H -0.0334418179 -0.0337348478 -0.0104399294 + H 0.0208599279 0.0543949308 -0.0582149251 + H 0.0391490711 -0.0182860184 0.0376649472 + O 0.0084367408 -0.0040431395 0.0064864948 + N 0.0127753913 0.0062232058 0.0108059604 + N -0.0065445629 -0.0051042602 0.0089977829 + N 0.0185742450 0.0123125467 -0.0028166819 + N -0.0180556949 -0.0129929821 -0.0233253068 + C -0.0005236020 0.0086695251 0.0107387784 + O 0.0200521759 -0.0363765839 0.0016446662 + N -0.0490849904 -0.0066075245 0.0437888434 + H -0.0186312321 0.0546804886 -0.0206315092 + H -0.0269167779 0.0207204548 -0.0026275397 + H 0.0275871890 -0.0468050286 -0.0603260624 + H 0.0465925324 0.0114843894 0.0285501178 + O 0.0006671915 0.0113781813 -0.0026865759 + N -0.0037766776 0.0079586421 -0.0013230569 + N 0.0009126257 0.0033526880 -0.0009246869 + N -0.0077004903 -0.0010010811 -0.0029227889 + N 0.0108642066 0.0021492766 -0.0112028951 + C -0.0052854450 -0.0022987481 0.0131906498 + O -0.0492991139 -0.0148626697 0.0216120315 + N 0.0613432971 -0.0452319189 -0.0592655030 + H 0.0368658370 0.0570595079 0.0175756987 + H 0.0241938524 0.0348908633 -0.0031624529 + H -0.0303174284 -0.0458119891 0.0592921211 + H -0.0425670732 0.0167767286 -0.0389031022 + O 0.0004586704 -0.0097520615 -0.0226212450 + N -0.0061680866 -0.0007476954 0.0118564539 + N 0.0185907160 0.0119907693 0.0153028086 + N 0.0123594436 0.0102053355 -0.0087012033 + N -0.0207336968 -0.0174073724 0.0172164270 + C -0.0267169541 -0.0120673314 -0.0219933506 + O -0.0327721645 0.0229127821 0.0080723065 + N 0.0551765366 0.0262089541 -0.0344562828 + H 0.0312084733 -0.0594194598 0.0121973363 + H 0.0282228492 -0.0257570505 -0.0005577552 + H -0.0288530933 0.0459616643 0.0595365611 + H -0.0439499666 -0.0061326250 -0.0402693864 + O 0.0023398931 -0.0049455577 0.0456816389 + N -0.0167986882 0.0145795650 -0.0523326989 + N 0.0201417487 -0.0139638795 0.0064776574 + N 0.0015296428 -0.0027745897 -0.0157775398 + N 0.0131504311 -0.0039725048 -0.0156520705 + C -0.0283383517 0.0129036502 0.0436371294 + O 0.0494276070 0.0188589438 -0.0242898183 + N -0.0764251302 0.0155405143 0.0628118129 + H -0.0347486086 -0.0476997823 -0.0224072926 + H -0.0193380077 -0.0366826009 0.0053357325 + H 0.0324900852 0.0478237290 -0.0555781845 + H 0.0500470687 0.0030112254 0.0378232981 + O 0.0104583315 0.0055121210 -0.0182233502 + N 0.0060253010 0.0016606253 0.0293410855 + N 0.0001973216 0.0060695715 0.0243933779 + N -0.0169221909 -0.0180049830 0.0022402379 + N -0.0004016399 0.0052663332 -0.0487199000 + C 0.0240434244 0.0106950480 0.0198011411 + O 0.0430141523 -0.0140403233 -0.0125460065 + N -0.0676186227 -0.0374067517 0.0423827466 + H -0.0207955436 0.0607031506 -0.0111743242 + H -0.0280715106 0.0273706029 -0.0060575468 + H 0.0276681365 -0.0545857274 -0.0539161431 + H 0.0396901865 0.0221255074 0.0358187135 + O -0.0127742794 0.0016657916 -0.0083640158 + N -0.0004028464 0.0064960751 -0.0107447289 + N -0.0006618723 0.0066281400 0.0064159778 + N -0.0050822166 0.0003209284 -0.0125680300 + N 0.0056077875 -0.0017135152 0.0198756482 + C 0.0215153828 -0.0156529618 -0.0076371980 + O -0.0313616971 -0.0335184879 -0.0034940923 + N 0.0574870673 -0.0182839639 -0.0511859211 + H 0.0188251674 0.0547043360 0.0283224923 + H 0.0266518871 0.0291389126 0.0074363485 + H -0.0260058731 -0.0483615498 0.0599565055 + H -0.0414091247 0.0187183791 -0.0361586862 + O 0.0124431881 0.0043550279 -0.0116623692 + N -0.0216639169 -0.0040887818 0.0153830114 + N 0.0063679914 0.0068832415 0.0089929434 + N 0.0075163226 0.0011613523 0.0034908353 + N -0.0400388969 -0.0205288937 0.0171458149 + C 0.0395373770 0.0144822337 -0.0368569166 + O -0.0355895458 0.0431153156 0.0108418334 + N 0.0732411923 0.0169667376 -0.0371998370 + H 0.0232692622 -0.0587244638 0.0128289932 + H 0.0230692620 -0.0335907458 -0.0050439120 + H -0.0343582694 0.0537707813 0.0549371855 + H -0.0472659871 -0.0173705568 -0.0349012535 + O 0.0161634115 -0.0049505982 0.0166952583 + N -0.0165796408 0.0111203955 -0.0380626616 + N 0.0427859678 -0.0301180834 0.0357506219 + N -0.0212033417 0.0091808247 0.0038413233 + N -0.0102303773 0.0149567591 -0.0009039099 + C -0.0126114779 0.0013444638 -0.0114730598 + O 0.0451746009 0.0239674190 -0.0110602215 + N -0.0657160408 0.0364494153 0.0473365673 + H -0.0243450204 -0.0552738683 -0.0200830799 + H -0.0281265664 -0.0260418800 -0.0036340989 + H 0.0270346892 0.0497814478 -0.0571024245 + H 0.0406141026 -0.0249780062 0.0421810572 + O 0.0054224370 -0.0000565351 0.0339123844 + N -0.0213722915 -0.0144575756 -0.0457195644 + N 0.0283070504 0.0226335596 0.0300988249 + N -0.0103667842 -0.0115691759 -0.0140331521 + N -0.0122934011 -0.0029516713 0.0228468141 + C 0.0117085127 0.0072991928 -0.0179745536 + O 0.0377829522 -0.0266350177 -0.0156545700 + N -0.0511703965 -0.0209951867 0.0536960149 + H -0.0411846511 0.0517375632 -0.0093976256 + H -0.0282656628 0.0311240603 -0.0085845696 + H 0.0302980440 -0.0497868189 -0.0550423962 + H 0.0494584649 0.0131972125 0.0260135779 + O 0.0040449233 0.0079095995 -0.0107646013 + N -0.0043377298 -0.0057650029 0.0093159101 + N 0.0019689943 0.0060915624 0.0077613359 + N -0.0089462137 0.0022318046 0.0021752278 + N 0.0003904604 0.0023279694 -0.0304652181 + C 0.0167163413 -0.0088064591 0.0185671471 + O -0.0463896482 -0.0221251347 0.0105666904 + N 0.0483795779 -0.0282717991 -0.0407807220 + H 0.0332155554 0.0576518722 0.0179553184 + H 0.0320589114 0.0294758313 0.0037219884 + H -0.0273901597 -0.0498941347 0.0558644064 + H -0.0391890912 0.0175328599 -0.0392796643 + O -0.0012067783 0.0053984351 -0.0325634570 + N 0.0022299922 0.0067657750 0.0074423295 + N -0.0303878210 -0.0245138272 0.0229268511 + N -0.0199564377 -0.0147496763 -0.0144653721 + N 0.0134300695 0.0075485600 -0.0016314455 + C 0.0480691321 0.0348732877 0.0079000015 + O -0.0448950501 0.0266086400 0.0126636178 + N 0.0685363830 0.0209708407 -0.0529030395 + H 0.0230366975 -0.0615020236 0.0232264993 + H 0.0326285852 -0.0232103936 0.0010919872 + H -0.0278961491 0.0550764345 0.0558151024 + H -0.0472894770 -0.0086079526 -0.0341756565 + O -0.0115126063 -0.0044172576 0.0156551459 + N 0.0110235362 -0.0092138897 -0.0326655029 + N -0.0014304016 0.0013366890 0.0170360208 + N 0.0067093542 -0.0046777721 -0.0187025751 + N 0.0027868767 -0.0016493543 0.0064285489 + C -0.0093244781 0.0131010041 0.0270036951 + O 0.0301231857 0.0247649642 -0.0130137199 + N -0.0652816228 0.0178692253 0.0513587165 + H -0.0243657093 -0.0590633742 -0.0107976133 + H -0.0230828415 -0.0294401294 -0.0017285994 + H 0.0293364407 0.0539208685 -0.0514629951 + H 0.0513381698 -0.0133591097 0.0203173018 + O 0.0010324567 0.0060250411 0.0274081939 + N 0.0149970856 0.0138418695 -0.0260738258 + N -0.0111829295 -0.0084060287 0.0171348932 + N 0.0335968518 0.0248515963 -0.0002042361 + N -0.0317602425 -0.0186460522 -0.0178851829 + C -0.0221394064 -0.0227114984 0.0152589409 + O 0.0371462377 -0.0304313159 -0.0124421544 + N -0.0569703123 -0.0275324677 0.0462826586 + H -0.0230892537 0.0559178828 -0.0159139640 + H -0.0332948440 0.0280634595 0.0001494585 + H 0.0274534672 -0.0484838742 -0.0588745058 + H 0.0445558437 0.0174975156 0.0321672821 + O -0.0085728410 0.0088597351 -0.0065526208 + N 0.0420943745 -0.0272523746 -0.0011430602 + N -0.0585992428 0.0389647745 0.0157112056 + N -0.0019367936 0.0088047556 -0.0094811053 + N 0.0027188320 -0.0099001853 0.0062341351 + C 0.0221397962 -0.0155096423 -0.0209381248 + O -0.0597019458 -0.0160163703 0.0204810902 + N 0.0651636894 -0.0242922863 -0.0679661121 + H 0.0321315770 0.0555034993 0.0142077010 + H 0.0253267588 0.0333410222 0.0188646926 + H -0.0163351939 -0.0566291166 0.0501025075 + H -0.0449049969 0.0146007587 -0.0289279308 + 192 + i = 9, time = 4.500, E = -1435.0942317042 + O -0.0066152015 -0.0023085530 -0.0064148565 + N -0.0052043748 0.0027426934 -0.0154648310 + N -0.0035811664 -0.0055396607 -0.0297059473 + N 0.0204265561 0.0205778580 0.0176771984 + N -0.0020203863 0.0008246744 0.0115712726 + C -0.0165821456 -0.0215458174 0.0155739524 + O -0.0402729767 0.0070363560 0.0187383170 + N 0.0612022830 0.0456380808 -0.0742972864 + H 0.0273085242 -0.0592796290 0.0323142213 + H 0.0318580861 -0.0221465808 -0.0083265680 + H -0.0288311529 0.0370515744 0.0672117526 + H -0.0503213144 -0.0137908573 -0.0307198353 + O -0.0062846745 0.0034708431 0.0030614413 + N 0.0071688351 -0.0083239493 -0.0091463150 + N -0.0085690314 0.0018821961 0.0157605533 + N 0.0131667789 -0.0064899713 -0.0033951162 + N -0.0131063313 0.0093472249 -0.0353139159 + C 0.0139634937 -0.0073828477 0.0232376404 + O 0.0303598301 0.0432008998 0.0053467180 + N -0.0308349738 0.0167391603 0.0341402885 + H -0.0256495966 -0.0659758481 -0.0157531349 + H -0.0364405889 -0.0342943255 -0.0103072380 + H 0.0222213055 0.0552133190 -0.0593185690 + H 0.0417154261 -0.0185578938 0.0404313955 + O 0.0087812822 -0.0029211991 0.0076579318 + N 0.0130130969 0.0062811619 0.0074348124 + N -0.0080024790 -0.0058244400 0.0091367678 + N 0.0206852871 0.0138118012 -0.0010350341 + N -0.0209049480 -0.0153848961 -0.0241837399 + C 0.0030530490 0.0119917723 0.0118373698 + O 0.0232237356 -0.0402324735 0.0015857420 + N -0.0461660488 -0.0106016360 0.0460004826 + H -0.0217032907 0.0617057185 -0.0237823947 + H -0.0321854835 0.0228984413 -0.0019182656 + H 0.0287948542 -0.0483421038 -0.0626681672 + H 0.0484213804 0.0113837875 0.0303907122 + O 0.0004733702 0.0122109850 -0.0027534944 + N -0.0033750076 0.0076536023 0.0023960993 + N 0.0020893677 0.0027634338 -0.0004143420 + N -0.0086664396 -0.0006888780 -0.0049052332 + N 0.0125121862 0.0019230013 -0.0128637485 + C -0.0096111960 0.0001812919 0.0135691818 + O -0.0521824989 -0.0151801306 0.0239738184 + N 0.0605694626 -0.0479502924 -0.0620594584 + H 0.0389614157 0.0601687504 0.0195227460 + H 0.0272060643 0.0366905901 -0.0051780512 + H -0.0318430443 -0.0469856963 0.0610732938 + H -0.0434199778 0.0172568662 -0.0404598042 + O 0.0009366167 -0.0120991774 -0.0251267931 + N -0.0061622710 -0.0005782320 0.0163097314 + N 0.0208037623 0.0134160771 0.0169032364 + N 0.0131582629 0.0108033040 -0.0106998264 + N -0.0217025853 -0.0182196857 0.0174683489 + C -0.0321938766 -0.0151891996 -0.0235386760 + O -0.0362411936 0.0260443219 0.0080131981 + N 0.0543219814 0.0289136740 -0.0353229182 + H 0.0332740660 -0.0639052375 0.0137514670 + H 0.0327969986 -0.0276093195 -0.0017964065 + H -0.0300140828 0.0468816829 0.0614450260 + H -0.0457131227 -0.0059393678 -0.0422580388 + O 0.0027379230 -0.0046876810 0.0497323603 + N -0.0187115710 0.0164803106 -0.0586433557 + N 0.0205960521 -0.0139861305 0.0056981001 + N 0.0014563666 -0.0033207844 -0.0153111424 + N 0.0135446715 -0.0038500223 -0.0152544025 + C -0.0266675137 0.0110336424 0.0459986021 + O 0.0518908543 0.0192766536 -0.0269888033 + N -0.0762801996 0.0203682943 0.0659249580 + H -0.0375287023 -0.0527976164 -0.0254620505 + H -0.0216767462 -0.0384304319 0.0077828212 + H 0.0337109770 0.0492684833 -0.0574320591 + H 0.0523269422 0.0028089047 0.0402320479 + O 0.0110677332 0.0082206286 -0.0192236272 + N 0.0059165093 0.0015212568 0.0272676278 + N -0.0008011640 0.0060636882 0.0254941039 + N -0.0181660860 -0.0190629045 0.0046357921 + N -0.0014454870 0.0048481695 -0.0513635019 + C 0.0294026253 0.0138744344 0.0211753174 + O 0.0470296006 -0.0154802537 -0.0131059605 + N -0.0686580282 -0.0416403223 0.0427940337 + H -0.0230005033 0.0657789395 -0.0137189800 + H -0.0328963122 0.0294748120 -0.0055294696 + H 0.0292346101 -0.0558048123 -0.0551192106 + H 0.0426464969 0.0227625068 0.0389573300 + O -0.0139542924 0.0011467357 -0.0095910469 + N 0.0007890184 0.0058770916 -0.0072713740 + N 0.0005002798 0.0063772039 0.0072797656 + N -0.0056064817 0.0004730260 -0.0153309817 + N 0.0070615783 -0.0023953831 0.0202971947 + C 0.0186651632 -0.0136727841 -0.0082188034 + O -0.0343504029 -0.0357464767 -0.0036991215 + N 0.0565939367 -0.0210067672 -0.0526979660 + H 0.0210395936 0.0593862714 0.0317293069 + H 0.0315474556 0.0313604395 0.0068940179 + H -0.0275658750 -0.0499399621 0.0615576245 + H -0.0432552315 0.0194413438 -0.0384298206 + O 0.0135125554 0.0028260989 -0.0130943275 + N -0.0225295634 -0.0036681037 0.0209582401 + N 0.0077905585 0.0078599448 0.0103888983 + N 0.0079737446 0.0009805705 0.0020485466 + N -0.0420620403 -0.0213597918 0.0167108610 + C 0.0384287025 0.0124825201 -0.0393564355 + O -0.0392338940 0.0448109162 0.0110717904 + N 0.0706590816 0.0207562962 -0.0385140376 + H 0.0260317164 -0.0641591761 0.0153840672 + H 0.0269281103 -0.0356279186 -0.0076070232 + H -0.0354007607 0.0544882074 0.0559451003 + H -0.0482807673 -0.0176862606 -0.0362878357 + O 0.0159251042 -0.0050092224 0.0178503429 + N -0.0182558982 0.0126335030 -0.0444871885 + N 0.0448206654 -0.0317032264 0.0375394428 + N -0.0228251474 0.0095268656 0.0062381184 + N -0.0120200016 0.0169478619 -0.0002659937 + C -0.0102571705 -0.0013219781 -0.0120365211 + O 0.0492412291 0.0257743834 -0.0112558340 + N -0.0652606185 0.0402797009 0.0491910385 + H -0.0268713743 -0.0597870505 -0.0232448664 + H -0.0325653201 -0.0275583336 -0.0028410519 + H 0.0285507720 0.0510055940 -0.0583451725 + H 0.0425782463 -0.0261301995 0.0447119116 + O 0.0059679613 0.0012389788 0.0367140217 + N -0.0232209686 -0.0155122562 -0.0519929077 + N 0.0291580318 0.0236237561 0.0312725820 + N -0.0110147266 -0.0122833573 -0.0130272020 + N -0.0138059971 -0.0035017155 0.0251002714 + C 0.0161298169 0.0101853113 -0.0191049980 + O 0.0415670239 -0.0285447939 -0.0162698234 + N -0.0492467643 -0.0247830658 0.0557926553 + H -0.0447035494 0.0565908874 -0.0115336332 + H -0.0326966908 0.0327736765 -0.0081580648 + H 0.0314930971 -0.0509888431 -0.0571166442 + H 0.0513485708 0.0139205536 0.0276035205 + O 0.0046022668 0.0080436773 -0.0121122973 + N -0.0039369974 -0.0075880076 0.0143928316 + N 0.0033614072 0.0057680307 0.0089045106 + N -0.0100338355 0.0026167898 0.0007634958 + N 0.0010291081 0.0021243603 -0.0339981012 + C 0.0141776121 -0.0066642456 0.0191401638 + O -0.0484844829 -0.0222643987 0.0109698385 + N 0.0498795330 -0.0305977639 -0.0405735276 + H 0.0351791573 0.0610496451 0.0202840063 + H 0.0350497768 0.0300038359 0.0029103593 + H -0.0291366476 -0.0512867935 0.0577211514 + H -0.0419252787 0.0188266165 -0.0425898238 + O -0.0010119861 0.0045257146 -0.0362964180 + N 0.0037918431 0.0082285154 0.0122935405 + N -0.0320206543 -0.0261179002 0.0249298267 + N -0.0219428633 -0.0162366103 -0.0171068033 + N 0.0157426475 0.0092681125 -0.0027397723 + C 0.0472587908 0.0343854191 0.0083351847 + O -0.0480909073 0.0282874182 0.0128278621 + N 0.0695488002 0.0223748110 -0.0529693469 + H 0.0237638049 -0.0646146503 0.0253797952 + H 0.0366029403 -0.0241340456 0.0003879916 + H -0.0287676595 0.0558824030 0.0564278082 + H -0.0492889691 -0.0085158152 -0.0362639983 + O -0.0123436225 -0.0052576239 0.0174104835 + N 0.0114777247 -0.0093218265 -0.0387137662 + N -0.0026020644 0.0024575037 0.0173953521 + N 0.0075102007 -0.0054378219 -0.0182596171 + N 0.0021157276 -0.0012178274 0.0084758298 + C -0.0056604455 0.0112711631 0.0287877118 + O 0.0334941144 0.0269670481 -0.0143212816 + N -0.0640785516 0.0210597436 0.0537610363 + H -0.0268663009 -0.0648484427 -0.0132105464 + H -0.0277888237 -0.0322936236 -0.0003360391 + H 0.0304714063 0.0557450722 -0.0537183763 + H 0.0537017200 -0.0133884118 0.0217144547 + O 0.0013833253 0.0067746948 0.0306770886 + N 0.0151120533 0.0142390979 -0.0316794903 + N -0.0129690280 -0.0095787967 0.0176228376 + N 0.0372836257 0.0273686626 0.0019052036 + N -0.0362743598 -0.0216853171 -0.0183160594 + C -0.0191424075 -0.0214359786 0.0162320131 + O 0.0384031193 -0.0318157853 -0.0123106347 + N -0.0544929701 -0.0314918937 0.0493436950 + H -0.0259672246 0.0619575073 -0.0187436389 + H -0.0359752949 0.0284178907 0.0010931872 + H 0.0288809206 -0.0499586079 -0.0611226564 + H 0.0455039788 0.0176381400 0.0332743153 + O -0.0092668292 0.0091621504 -0.0074957161 + N 0.0466418639 -0.0306122488 0.0019947385 + N -0.0633553490 0.0418591029 0.0181431381 + N -0.0023295527 0.0099800051 -0.0118664414 + N 0.0035795498 -0.0113505724 0.0053004045 + C 0.0199806192 -0.0140094917 -0.0222826903 + O -0.0641245516 -0.0162844823 0.0215268018 + N 0.0665713420 -0.0279740407 -0.0711292134 + H 0.0346901116 0.0601685793 0.0166123622 + H 0.0297218511 0.0346470075 0.0192119651 + H -0.0176618775 -0.0583720091 0.0522321651 + H -0.0479017705 0.0150752333 -0.0310765843 + 192 + i = 10, time = 5.000, E = -1434.9369656943 + O -0.0068264113 -0.0033246863 -0.0067958017 + N -0.0052098481 0.0032334596 -0.0134655207 + N -0.0027699357 -0.0054355918 -0.0305846134 + N 0.0216375074 0.0217911988 0.0169392927 + N -0.0015107958 0.0015212479 0.0119725723 + C -0.0206473286 -0.0253224976 0.0160350456 + O -0.0404897970 0.0066934893 0.0194065703 + N 0.0590771289 0.0459483349 -0.0752388643 + H 0.0281982093 -0.0609178856 0.0337553985 + H 0.0335434981 -0.0222730021 -0.0096525780 + H -0.0290910241 0.0373524419 0.0677803010 + H -0.0505119097 -0.0135566617 -0.0313447669 + O -0.0060890711 0.0051819596 0.0025468147 + N 0.0073103707 -0.0081548801 -0.0127414282 + N -0.0099574038 0.0026810920 0.0159019498 + N 0.0145871785 -0.0074091400 -0.0019941265 + N -0.0150512992 0.0106093293 -0.0364714752 + C 0.0184650620 -0.0103052135 0.0241997967 + O 0.0295093431 0.0435789673 0.0057460207 + N -0.0288262825 0.0178408732 0.0336062523 + H -0.0263689900 -0.0686722487 -0.0173064278 + H -0.0385663693 -0.0339187986 -0.0098509867 + H 0.0230157350 0.0551377246 -0.0594010164 + H 0.0425446140 -0.0183338511 0.0416479924 + O 0.0089662991 -0.0019301953 0.0082679361 + N 0.0132127488 0.0062665428 0.0045646091 + N -0.0092951716 -0.0064231359 0.0091862875 + N 0.0226619869 0.0151493369 0.0005855304 + N -0.0236159988 -0.0176383138 -0.0249244480 + C 0.0064380816 0.0151235747 0.0127873353 + O 0.0241416057 -0.0422834706 0.0017669182 + N -0.0423745908 -0.0125450286 0.0467736049 + H -0.0234933531 0.0658307725 -0.0258012524 + H -0.0352691221 0.0233595976 -0.0012335905 + H 0.0292637358 -0.0487740975 -0.0636137880 + H 0.0489015923 0.0110333055 0.0312558769 + O 0.0001387906 0.0128525525 -0.0023769116 + N -0.0029719105 0.0073222021 0.0054478915 + N 0.0030989686 0.0022718434 0.0001304021 + N -0.0095713383 -0.0004455878 -0.0066163118 + N 0.0139685130 0.0017305341 -0.0142175192 + C -0.0137743557 0.0025788948 0.0139078156 + O -0.0534381323 -0.0145192110 0.0258507902 + N 0.0587244908 -0.0492532795 -0.0635855398 + H 0.0400101165 0.0614002732 0.0208459145 + H 0.0291172387 0.0371770820 -0.0070742272 + H -0.0325721397 -0.0471529720 0.0615369001 + H -0.0433749220 0.0174173395 -0.0410634597 + O 0.0013756917 -0.0139428634 -0.0270299231 + N -0.0061304197 -0.0003872454 0.0197775023 + N 0.0226204961 0.0146125524 0.0183717867 + N 0.0137847660 0.0113061838 -0.0122891455 + N -0.0225143423 -0.0189059337 0.0175761452 + C -0.0370406797 -0.0179017649 -0.0246389546 + O -0.0378582057 0.0278081089 0.0073973178 + N 0.0524361499 0.0301730660 -0.0352731090 + H 0.0341883408 -0.0661567116 0.0147190183 + H 0.0356555897 -0.0279664841 -0.0029625348 + H -0.0304386316 0.0467257705 0.0619213814 + H -0.0463311696 -0.0056279125 -0.0430953615 + O 0.0032221136 -0.0044144084 0.0524287092 + N -0.0203137891 0.0181853146 -0.0629827264 + N 0.0208260142 -0.0138521280 0.0047897874 + N 0.0014000170 -0.0038525790 -0.0149372205 + N 0.0137452854 -0.0036214761 -0.0147369925 + C -0.0244709799 0.0088547068 0.0474719227 + O 0.0530166825 0.0187134658 -0.0291164801 + N -0.0748146246 0.0235676137 0.0678232352 + H -0.0390327420 -0.0555187231 -0.0275214556 + H -0.0231808716 -0.0389165144 0.0100826929 + H 0.0341976711 0.0496665682 -0.0580889635 + H 0.0531340534 0.0027019763 0.0413906749 + O 0.0115692985 0.0104945505 -0.0202742349 + N 0.0058865886 0.0013868851 0.0254333214 + N -0.0017455418 0.0060532055 0.0262976759 + N -0.0191435633 -0.0199061968 0.0068651448 + N -0.0024951636 0.0043713910 -0.0534154657 + C 0.0342422254 0.0167143628 0.0221849387 + O 0.0489294705 -0.0157960238 -0.0133621703 + N -0.0679213523 -0.0437755551 0.0425767941 + H -0.0241544070 0.0685467362 -0.0155194946 + H -0.0360622868 0.0301083760 -0.0048712360 + H 0.0301027033 -0.0559944305 -0.0551858170 + H 0.0438688306 0.0227561327 0.0405915060 + O -0.0148742481 0.0007016562 -0.0104039336 + N 0.0019779282 0.0051086363 -0.0042997374 + N 0.0015527968 0.0061862644 0.0080572742 + N -0.0060358667 0.0005048198 -0.0176862382 + N 0.0084057749 -0.0030027742 0.0204713489 + C 0.0153576052 -0.0113944290 -0.0084016714 + O -0.0354103871 -0.0365557561 -0.0040209890 + N 0.0543915963 -0.0221031404 -0.0531316483 + H 0.0222717335 0.0618531527 0.0340709766 + H 0.0347316920 0.0319979395 0.0061863406 + H -0.0283901150 -0.0504803115 0.0619542947 + H -0.0436955646 0.0196781531 -0.0394571837 + O 0.0142828761 0.0013266496 -0.0139138500 + N -0.0231191656 -0.0031215702 0.0254960876 + N 0.0089704542 0.0086448491 0.0116233127 + N 0.0083334194 0.0008267948 0.0009352171 + N -0.0435364863 -0.0219172091 0.0159607423 + C 0.0366825869 0.0101248429 -0.0409963333 + O -0.0410507480 0.0444124584 0.0107903077 + N 0.0676348747 0.0224515952 -0.0389730148 + H 0.0276137368 -0.0671389346 0.0171535807 + H 0.0293747714 -0.0361399945 -0.0099389304 + H -0.0358417178 0.0545239334 0.0562301140 + H -0.0483815406 -0.0177180844 -0.0368677419 + O 0.0156299929 -0.0049757981 0.0183845873 + N -0.0194981698 0.0138582412 -0.0495625802 + N 0.0464625123 -0.0329921189 0.0387239330 + N -0.0242597512 0.0098166293 0.0085651818 + N -0.0135470744 0.0187510763 0.0002143967 + C -0.0078651567 -0.0039867498 -0.0126242149 + O 0.0512012649 0.0263357297 -0.0110133764 + N -0.0636908674 0.0421824488 0.0498674877 + H -0.0282553721 -0.0620355987 -0.0254871712 + H -0.0352863447 -0.0276381099 -0.0019670518 + H 0.0292975901 0.0511738108 -0.0583711949 + H 0.0434185975 -0.0267086956 0.0460255479 + O 0.0065929339 0.0023452214 0.0384895621 + N -0.0246439798 -0.0162147663 -0.0565469431 + N 0.0297320602 0.0243384869 0.0318605138 + N -0.0114752950 -0.0128844464 -0.0119908544 + N -0.0150630680 -0.0038570958 0.0268161782 + C 0.0203011039 0.0128849882 -0.0201458570 + O 0.0433908726 -0.0289369332 -0.0166266801 + N -0.0463890658 -0.0266487453 0.0567671057 + H -0.0466581219 0.0590613450 -0.0130055298 + H -0.0356069198 0.0329535850 -0.0075206945 + H 0.0319512529 -0.0511314727 -0.0579390035 + H 0.0516359849 0.0141934904 0.0281684140 + O 0.0050178302 0.0080300188 -0.0128502887 + N -0.0035814451 -0.0093176898 0.0186644986 + N 0.0047165646 0.0054476978 0.0098821652 + N -0.0111956621 0.0029987396 -0.0004724483 + N 0.0017000080 0.0018600334 -0.0369221274 + C 0.0114277686 -0.0043880733 0.0193412038 + O -0.0492861120 -0.0217267268 0.0111558475 + N 0.0494989189 -0.0314489314 -0.0399128624 + H 0.0360492261 0.0624967666 0.0219343963 + H 0.0370557267 0.0296081098 0.0019502630 + H -0.0300640080 -0.0514898765 0.0581790497 + H -0.0426690189 0.0193840347 -0.0441054224 + O -0.0009304388 0.0036909650 -0.0392555939 + N 0.0053166074 0.0096654141 0.0162588105 + N -0.0332975469 -0.0274323508 0.0266210199 + N -0.0237558841 -0.0175251546 -0.0192535396 + N 0.0179316293 0.0109164192 -0.0035593533 + C 0.0455752319 0.0332577524 0.0087321971 + O -0.0495311593 0.0287247845 0.0127260669 + N 0.0689897072 0.0225347061 -0.0527364488 + H 0.0237797368 -0.0662425390 0.0269419173 + H 0.0390336991 -0.0238905417 -0.0003224515 + H -0.0290985314 0.0559814580 0.0562512694 + H -0.0497515336 -0.0081484915 -0.0371626815 + O -0.0130016763 -0.0061479294 0.0184272994 + N 0.0118571887 -0.0093774385 -0.0435253856 + N -0.0036169011 0.0034784611 0.0173782418 + N 0.0082164364 -0.0060826055 -0.0177640289 + N 0.0014684781 -0.0008240711 0.0105112385 + C -0.0017341939 0.0092276570 0.0298933061 + O 0.0346630066 0.0275836382 -0.0150928999 + N -0.0615366801 0.0225853405 0.0545974477 + H -0.0281434363 -0.0680632016 -0.0148645315 + H -0.0306944584 -0.0333561895 0.0009666691 + H 0.0307876545 0.0562481349 -0.0545086116 + H 0.0545885430 -0.0131121946 0.0223270796 + O 0.0019426505 0.0066953800 0.0331332077 + N 0.0150986215 0.0145058630 -0.0360537977 + N -0.0144840914 -0.0105805053 0.0179393906 + N 0.0404537174 0.0294464351 0.0037549477 + N -0.0403999312 -0.0244376690 -0.0186590534 + C -0.0156134402 -0.0197662665 0.0167002234 + O 0.0385985658 -0.0323573703 -0.0117313169 + N -0.0512303215 -0.0335616742 0.0508556291 + H -0.0275777928 0.0653137112 -0.0206560925 + H -0.0377121792 0.0279284987 0.0020874515 + H 0.0295005605 -0.0502677393 -0.0619045565 + H 0.0453816372 0.0174535433 0.0335002242 + O -0.0099202723 0.0092887938 -0.0078793507 + N 0.0501981699 -0.0333480504 0.0045718894 + N -0.0673918843 0.0441797760 0.0202303953 + N -0.0028189773 0.0111054099 -0.0139336926 + N 0.0044009306 -0.0127469498 0.0044693013 + C 0.0174271535 -0.0122314612 -0.0232617270 + O -0.0665270845 -0.0155413620 0.0222147044 + N 0.0660113183 -0.0303087166 -0.0726425769 + H 0.0359748111 0.0625640345 0.0182759409 + H 0.0326978680 0.0344827650 0.0190529135 + H -0.0182659393 -0.0584735473 0.0525989044 + H -0.0488863810 0.0149985657 -0.0318965868 diff --git a/tests/test_dpdata/v7.1/aimd_npt_f/cp2k-pos-1.xyz b/tests/test_dpdata/v7.1/aimd_npt_f/cp2k-pos-1.xyz new file mode 100644 index 0000000..6a60925 --- /dev/null +++ b/tests/test_dpdata/v7.1/aimd_npt_f/cp2k-pos-1.xyz @@ -0,0 +1,2134 @@ + 192 + i = 0, time = 0.000, E = -1434.8904304339 + O 9.3201698400 4.8661372300 1.2069796500 + N 9.2300856800 4.8664897700 2.5287230200 + N 8.2502931000 4.2173424300 3.1775693400 + N 8.4503618500 4.4236970200 4.4546097600 + N 9.5442289500 5.2035199200 4.6539430900 + C 10.0138898700 5.4703942100 3.4324545900 + O 0.5343503100 3.3966246600 0.6982548500 + N 0.2876183800 4.1381380000 12.9945724500 + H -0.0761795900 4.9214863200 12.6919779200 + H 10.7243738100 3.9754986200 0.7907978000 + H 0.5639271200 3.6429340000 12.3455954100 + H 2.1675673800 4.3491931400 0.4052021800 + O 1.2714574500 10.7418372300 2.0607798500 + N 1.3615416100 10.7421897700 0.7390364900 + N 2.3413341900 10.0930424300 0.0901901600 + N 0.9813746200 10.2993970200 11.8841877700 + N -0.1124924800 11.0792199200 11.6848544400 + C -0.5821534000 11.3460942100 12.9063429500 + O 4.6164769800 9.2723246600 2.5695046500 + N 3.7033180900 10.0138380000 3.3442250800 + H 4.0671160600 10.7971863200 3.6468196100 + H 5.3080534900 9.8511986200 2.4769617100 + H 3.4270093500 9.5186340000 3.9932021200 + H 2.9832599100 10.2248931400 2.8625573300 + O 0.9814847500 6.8852627700 5.3285393600 + N 1.0715689100 6.8849102300 4.0067960000 + N 2.0513614900 7.5340575700 3.3579496700 + N 1.8512927400 7.3277029800 2.0809092500 + N 0.7574256400 6.5478800800 1.8815759200 + C 0.2877647200 6.2810057900 3.1030644300 + O 4.3265042800 8.3547753400 5.8372641600 + N 3.4133453900 7.6132620000 6.6119845800 + H 3.7771433500 6.8299136800 6.9145791100 + H 5.0180807800 7.7759013800 5.7447212100 + H 3.1370366500 8.1084660000 7.2609616200 + H 2.6932872000 7.4022068600 6.1303168300 + O 8.4502517200 1.0095627700 11.0102581700 + N 8.3601675600 1.0092102300 12.3320015300 + N 7.3803749800 1.6583575700 12.9808478600 + N 8.7403345500 1.4520029800 1.1868502500 + N 9.8342016600 0.6721800800 1.3861835800 + C 10.3038625800 0.4053057900 0.1646950800 + O 0.2443776100 2.4790753400 3.9660143600 + N 1.1575365000 1.7375620000 3.1912939300 + H 0.7937385300 0.9542136800 2.8886994000 + H 10.4344011000 1.9002013800 4.0585573100 + H 1.4338452300 2.2327660000 2.5423169000 + H 1.8775946800 1.5265068600 3.6729616800 + O 3.8793698400 4.8661372300 1.2069796500 + N 3.7892856800 4.8664897700 2.5287230200 + N 2.8094931000 4.2173424300 3.1775693400 + N 3.0095618500 4.4236970200 4.4546097600 + N 4.1034289500 5.2035199200 4.6539430900 + C 4.5730898700 5.4703942100 3.4324545900 + O 5.9751503100 3.3966246600 0.6982548500 + N 5.7284183800 4.1381380000 12.9945724500 + H 5.3646204100 4.9214863200 12.6919779200 + H 5.2835738100 3.9754986200 0.7907978000 + H 6.0047271200 3.6429340000 12.3455954100 + H 7.6083673800 4.3491931400 0.4052021800 + O 6.7122574500 10.7418372300 2.0607798500 + N 6.8023416100 10.7421897700 0.7390364900 + N 7.7821341900 10.0930424300 0.0901901600 + N 6.4221746200 10.2993970200 11.8841877700 + N 5.3283075200 11.0792199200 11.6848544400 + C 4.8586466000 11.3460942100 12.9063429500 + O 10.0572769800 9.2723246600 2.5695046500 + N 9.1441180900 10.0138380000 3.3442250800 + H 9.5079160600 10.7971863200 3.6468196100 + H -0.1327465100 9.8511986200 2.4769617100 + H 8.8678093500 9.5186340000 3.9932021200 + H 8.4240599100 10.2248931400 2.8625573300 + O 6.4222847500 6.8852627700 5.3285393600 + N 6.5123689100 6.8849102300 4.0067960000 + N 7.4921614900 7.5340575700 3.3579496700 + N 7.2920927400 7.3277029800 2.0809092500 + N 6.1982256400 6.5478800800 1.8815759200 + C 5.7285647200 6.2810057900 3.1030644300 + O 9.7673042800 8.3547753400 5.8372641600 + N 8.8541453900 7.6132620000 6.6119845800 + H 9.2179433500 6.8299136800 6.9145791100 + H -0.4227192200 7.7759013800 5.7447212100 + H 8.5778366500 8.1084660000 7.2609616200 + H 8.1340872000 7.4022068600 6.1303168300 + O 3.0094517200 1.0095627700 11.0102581700 + N 2.9193675600 1.0092102300 12.3320015300 + N 1.9395749800 1.6583575700 12.9808478600 + N 3.2995345500 1.4520029800 1.1868502500 + N 4.3934016600 0.6721800800 1.3861835800 + C 4.8630625800 0.4053057900 0.1646950800 + O 5.6851776100 2.4790753400 3.9660143600 + N 6.5983365000 1.7375620000 3.1912939300 + H 6.2345385300 0.9542136800 2.8886994000 + H 4.9936011000 1.9002013800 4.0585573100 + H 6.8746452300 2.2327660000 2.5423169000 + H 7.3183946800 1.5265068600 3.6729616800 + O 8.7402244300 4.8661372300 7.7424986600 + N 8.6501402700 4.8664897700 9.0642420300 + N 7.6703476900 4.2173424300 9.7130883600 + N 7.8704164400 4.4236970200 10.9901287700 + N 8.9642835400 5.2035199200 11.1894621000 + C 9.4339444600 5.4703942100 9.9679736000 + O -0.0455951000 3.3966246600 7.2337738600 + N 0.8675637900 4.1381380000 6.4590534400 + H 0.5037658200 4.9214863200 6.1564589100 + H 10.1444283900 3.9754986200 7.3263168100 + H 1.1438725300 3.6429340000 5.8100764000 + H 1.5876219700 4.3491931400 6.9407211900 + O 0.6915120400 10.7418372300 8.5962988700 + N 0.7815962000 10.7421897700 7.2745555000 + N 1.7613887800 10.0930424300 6.6257091700 + N 1.5613200400 10.2993970200 5.3486687600 + N 0.4674529300 11.0792199200 5.1493354300 + C -0.0022079900 11.3460942100 6.3708239300 + O 4.0365315700 9.2723246600 9.1050236700 + N 3.1233726800 10.0138380000 9.8797440900 + H 3.4871706500 10.7971863200 10.1823386200 + H 4.7281080800 9.8511986200 9.0124807200 + H 2.8470639400 9.5186340000 10.5287211300 + H 2.4033145000 10.2248931400 9.3980763400 + O 0.4015509300 6.8852627700 11.8639276600 + N 0.4916235000 6.8849102300 10.5423150100 + N 1.4714160800 7.5340575700 9.8934686800 + N 1.2713473300 7.3277029800 8.6164282700 + N 0.1774802200 6.5478800800 8.4170949400 + C -0.2921806900 6.2810057900 9.6385834400 + O 3.7465588600 8.3547753400 12.3727831700 + N 3.9932908000 7.6132620000 0.0764655700 + H 4.3570887700 6.8299136800 0.3790601000 + H 4.4381353700 7.7759013800 12.2802402200 + H 3.7169820600 8.1084660000 0.7254426100 + H 2.1133417900 7.4022068600 12.6658358500 + O 9.0301971400 1.0095627700 4.4747391600 + N 8.9401129800 1.0092102300 5.7964825200 + N 7.9603204000 1.6583575700 6.4453288500 + N 8.1603891400 1.4520029800 7.7223692600 + N 9.2542562500 0.6721800800 7.9217025900 + C 9.7239171600 0.4053057900 6.7002140900 + O -0.3355678100 2.4790753400 10.5015333700 + N 0.5775910800 1.7375620000 9.7268129500 + H 0.2137931200 0.9542136800 9.4242184200 + H 9.8544556900 1.9002013800 10.5940763200 + H 0.8538998200 2.2327660000 9.0778359100 + H 1.2976492700 1.5265068600 10.2084807000 + O 3.2994244300 4.8661372300 7.7424986600 + N 3.2093402700 4.8664897700 9.0642420300 + N 2.2295476900 4.2173424300 9.7130883600 + N 2.4296164400 4.4236970200 10.9901287700 + N 3.5234835400 5.2035199200 11.1894621000 + C 3.9931444600 5.4703942100 9.9679736000 + O 5.3952049000 3.3966246600 7.2337738600 + N 6.3083637900 4.1381380000 6.4590534400 + H 5.9445658200 4.9214863200 6.1564589100 + H 4.7036283900 3.9754986200 7.3263168100 + H 6.5846725300 3.6429340000 5.8100764000 + H 7.0284219700 4.3491931400 6.9407211900 + O 6.1323120400 10.7418372300 8.5962988700 + N 6.2223962000 10.7421897700 7.2745555000 + N 7.2021887800 10.0930424300 6.6257091700 + N 7.0021200400 10.2993970200 5.3486687600 + N 5.9082529300 11.0792199200 5.1493354300 + C 5.4385920100 11.3460942100 6.3708239300 + O 9.4773315700 9.2723246600 9.1050236700 + N 8.5641726800 10.0138380000 9.8797440900 + H 8.9279706500 10.7971863200 10.1823386200 + H -0.7126919200 9.8511986200 9.0124807200 + H 8.2878639400 9.5186340000 10.5287211300 + H 7.8441145000 10.2248931400 9.3980763400 + O 5.8423509300 6.8852627700 11.8639276600 + N 5.9324235000 6.8849102300 10.5423150100 + N 6.9122160800 7.5340575700 9.8934686800 + N 6.7121473300 7.3277029800 8.6164282700 + N 5.6182802200 6.5478800800 8.4170949400 + C 5.1486193100 6.2810057900 9.6385834400 + O 9.1873588600 8.3547753400 12.3727831700 + N 9.4340908000 7.6132620000 0.0764655700 + H 9.7978887700 6.8299136800 0.3790601000 + H -1.0026646300 7.7759013800 12.2802402200 + H 9.1577820600 8.1084660000 0.7254426100 + H 7.5541417900 7.4022068600 12.6658358500 + O 3.5893971400 1.0095627700 4.4747391600 + N 3.4993129800 1.0092102300 5.7964825200 + N 2.5195204000 1.6583575700 6.4453288500 + N 2.7195891400 1.4520029800 7.7223692600 + N 3.8134562500 0.6721800800 7.9217025900 + C 4.2831171600 0.4053057900 6.7002140900 + O 5.1052321900 2.4790753400 10.5015333700 + N 6.0183910800 1.7375620000 9.7268129500 + H 5.6545931200 0.9542136800 9.4242184200 + H 4.4136556900 1.9002013800 10.5940763200 + H 6.2946998200 2.2327660000 9.0778359100 + H 6.7384492700 1.5265068600 10.2084807000 + 192 + i = 1, time = 0.500, E = -1435.1125543375 + O 9.3236139821 4.8646286886 1.2071085495 + N 9.2310791979 4.8648620973 2.5311685448 + N 8.2499371114 4.2156823083 3.1790699211 + N 8.4467509186 4.4210143312 4.4527271520 + N 9.5413272320 5.2053762540 4.6515948511 + C 10.0131593193 5.4750736183 3.4305385347 + O 0.5336709318 3.3997733779 0.6967457210 + N 0.2880957239 4.1369175839 12.9978789466 + H -0.0800810676 4.9313356526 12.6797468022 + H 10.7130885223 3.9775541268 0.7990484885 + H 0.5666567349 3.6488605070 12.3355211034 + H 2.1920869108 4.3568167947 0.4141672371 + O 1.2709607630 10.7393128994 2.0625817922 + N 1.3605772122 10.7435570812 0.7394869777 + N 2.3423448850 10.0935270294 0.0892782800 + N 0.9793404005 10.3013203404 11.8849770039 + N -0.1117997525 11.0790107412 11.6890766521 + C -0.5855399425 11.3462583037 12.9051550985 + O 4.6187729371 9.2724015254 2.5679292127 + N 3.6975369295 10.0135013803 3.3436085710 + H 4.0619004020 10.8111728126 3.6445074346 + H 5.3251368085 9.8635831172 2.4861601196 + H 3.4268217189 9.4985967433 4.0077934574 + H 2.9769524747 10.2284003475 2.8561396397 + O 0.9777601740 6.8848225877 5.3295579734 + N 1.0685308343 6.8851249902 4.0058431487 + N 2.0508899530 7.5370105431 3.3596625435 + N 1.8495375739 7.3291996594 2.0827178965 + N 0.7616300375 6.5505425734 1.8838855595 + C 0.2881861524 6.2788758636 3.1011495946 + O 4.3295720088 8.3565096023 5.8355785936 + N 3.4108273457 7.6109721385 6.6115516955 + H 3.7665932797 6.8296386573 6.9138739569 + H 5.0193925576 7.7865953381 5.7478017171 + H 3.1327239590 8.1144306879 7.2713934506 + H 2.6721644221 7.3994510684 6.1249176234 + O 8.4501049650 1.0091207889 11.0069782485 + N 8.3584843924 1.0061473718 12.3306684011 + N 7.3785678742 1.6566324578 12.9799398851 + N 8.7406769831 1.4503755892 1.1864164038 + N 9.8303668518 0.6682823188 1.3857659663 + C 10.3031493725 0.4037070495 0.1621228638 + O 0.2456946960 2.4796762087 3.9617938609 + N 1.1577719289 1.7406275450 3.1917354752 + H 0.7776391908 0.9450451911 2.8828335004 + H 10.4338634624 1.8921063519 4.0620945423 + H 1.4424907449 2.2405329692 2.5311637642 + H 1.8954852492 1.5157145442 3.6887893327 + O 3.8802048907 4.8704529341 1.2087048605 + N 3.7891336716 4.8667083956 2.5288107917 + N 2.8058266150 4.2166366148 3.1736637735 + N 3.0074562204 4.4215482587 4.4540113394 + N 4.1057353049 5.2029476226 4.6525392532 + C 4.5770812122 5.4693557959 3.4352848704 + O 5.9756728527 3.3960512831 0.7006925145 + N 5.7278966718 4.1364940791 12.9941749311 + H 5.3564800142 4.9336899993 12.6977410904 + H 5.2819282730 3.9706229323 0.7927596579 + H 6.0068590125 3.6356472365 12.3317795361 + H 7.6251434038 4.3452369593 0.4177588834 + O 6.7099327995 10.7439752066 2.0573464880 + N 6.8022209442 10.7406974289 0.7413243511 + N 7.7802006756 10.0949670755 0.0922183522 + N 6.4241360790 10.3007891730 11.8871805537 + N 5.3287353366 11.0796272364 11.6847816755 + C 4.8601202045 11.3467539243 12.9004799950 + O 10.0579760374 9.2741074791 2.5733838449 + N 9.1440521920 10.0118971189 3.3419338738 + H 9.5160479683 10.7902731606 3.6545525256 + H -0.1328404948 9.8668887517 2.4691685696 + H 8.8563439521 9.5056796169 3.9997833496 + H 8.4084206140 10.2128483890 2.8525513207 + O 6.4198648052 6.8821478097 5.3318332134 + N 6.5106791573 6.8850705887 4.0033120631 + N 7.4925897871 7.5334328325 3.3549108341 + N 7.2921041252 7.3321808541 2.0791337701 + N 6.1968011678 6.5498035848 1.8852556328 + C 5.7235548502 6.2818641344 3.1003155743 + O 9.7661452581 8.3513958561 5.8366422979 + N 8.8528711592 7.6157104522 6.6128327666 + H 9.2128038442 6.8195033362 6.9129718806 + H -0.4208230511 7.7761390911 5.7513163677 + H 8.5721754778 8.1293207212 7.2701522025 + H 8.1314967156 7.3932895895 6.1283566513 + O 3.0123939467 1.0111962094 11.0082092453 + N 2.9182730612 1.0097963191 12.3314277892 + N 1.9375834460 1.6576694785 12.9786558826 + N 3.3003825617 1.4521650668 1.1868948122 + N 4.3924056835 0.6720019730 1.3818204924 + C 4.8622426989 0.4065383472 0.1623155862 + O 5.6830455082 2.4794598057 3.9684237500 + N 6.5982282916 1.7378337189 3.1910832614 + H 6.2369724550 0.9508259142 2.8737537046 + H 4.9910745866 1.9018506625 4.0524632677 + H 6.8779400060 2.2456851147 2.5312614098 + H 7.3268750148 1.5161883651 3.6808157360 + O 8.7374726092 4.8640846617 7.7412834584 + N 8.6518967662 4.8643422669 9.0629970007 + N 7.6703038163 4.2144664169 9.7120168944 + N 7.8706819721 4.4223865188 10.9897506602 + N 8.9695774579 5.2050320634 11.1892841958 + C 9.4295058432 5.4712350579 9.9710607280 + O -0.0436491412 3.3919643441 7.2365029957 + N 0.8631603679 4.1400411581 6.4590900229 + H 0.4984515374 4.9287867865 6.1597845520 + H 10.1481517569 3.9752763023 7.3362071478 + H 1.1563373446 3.6239197678 5.7952270185 + H 1.6074871429 4.3625505999 6.9533509798 + O 0.6854382361 10.7405678497 8.5958882697 + N 0.7819516364 10.7418480674 7.2763717018 + N 1.7560986399 10.0955180384 6.6206631319 + N 1.5626074912 10.2992256145 5.3451001960 + N 0.4670210502 11.0772896442 5.1481200714 + C -0.0011463281 11.3484182592 6.3709817609 + O 4.0355552050 9.2734089669 9.1012734465 + N 3.1264283655 10.0117902206 9.8795608441 + H 3.4934678086 10.8001613445 10.1900722377 + H 4.7320834821 9.8471422324 9.0145933704 + H 2.8433426820 9.5026080368 10.5378293895 + H 2.3975689172 10.2420468049 9.3857752857 + O 0.3993205111 6.8854992785 11.8625882771 + N 0.4936468367 6.8836976779 10.5448289730 + N 1.4688431216 7.5308527739 9.8908835636 + N 1.2718757824 7.3269317941 8.6165933613 + N 0.1793978623 6.5446231578 8.4146293158 + C -0.2938918958 6.2780685543 9.6400686732 + O 3.7434123553 8.3576658390 12.3728713483 + N 3.9933800385 7.6128255938 0.0754135942 + H 4.3762595701 6.8316374249 0.3731164233 + H 4.4402678664 7.7801315955 12.2867001243 + H 3.7106212114 8.1186936886 0.7343855615 + H 2.0959681658 7.3952150604 12.6669113390 + O 9.0294247187 1.0104163271 4.4744112765 + N 8.9408786444 1.0120507718 5.7964760284 + N 7.9596110187 1.6584572879 6.4456945079 + N 8.1635020622 1.4529164064 7.7240883984 + N 9.2550888154 0.6720139345 7.9260956748 + C 9.7230533476 0.4056391754 6.6989391545 + O -0.3322736691 2.4799374278 10.5016554124 + N 0.5781275326 1.7367899019 9.7249928218 + H 0.1974836929 0.9425516003 9.4159142190 + H 9.8415653588 1.8964613731 10.5920701547 + H 0.8578883636 2.2419008920 9.0699127741 + H 1.2932306997 1.5174712345 10.2093465819 + O 3.3001603889 4.8650934730 7.7443080743 + N 3.2090687667 4.8648139063 9.0636099901 + N 2.2310640475 4.2203837522 9.7085042388 + N 2.4313521930 4.4247739287 10.9905580478 + N 3.5218373264 5.2010012692 11.1887862277 + C 3.9900035817 5.4668945380 9.9666026899 + O 5.3939833356 3.3935957317 7.2369976710 + N 6.3062480787 4.1333356822 6.4621411299 + H 5.9406204279 4.9396481670 6.1468788002 + H 4.6922328461 3.9683429113 7.3270569049 + H 6.5887988180 3.6141277546 5.7966587866 + H 7.0410944075 4.3432765220 6.9483279744 + O 6.1364535582 10.7419476041 8.5975140536 + N 6.2205035810 10.7441655226 7.2765480212 + N 7.2016756279 10.0946868312 6.6234278182 + N 6.9992696801 10.3015961690 5.3491921615 + N 5.9048793927 11.0790265433 5.1463972697 + C 5.4350269125 11.3438403692 6.3669263881 + O 9.4786945023 9.2718966199 9.1044193214 + N 8.5643639440 10.0133601198 9.8791212801 + H 8.9270289099 10.8054876621 10.1755418919 + H -0.7169309849 9.8494490326 9.0111761066 + H 8.2863465619 9.5060588731 10.5302179479 + H 7.8226403224 10.2278794253 9.4010179420 + O 5.8406580144 6.8904349534 11.8634258144 + N 5.9313850397 6.8836032582 10.5442746798 + N 6.9145415900 7.5357391946 9.8908935380 + N 6.7093280161 7.3240378093 8.6157157756 + N 5.6221143773 6.5482894029 8.4195974337 + C 5.1481884462 6.2830823954 9.6384552917 + O 9.1847821048 8.3563289726 12.3702931576 + N 9.4332657688 7.6152071049 0.0759071675 + H 9.7953303584 6.8289133837 0.3761863400 + H -0.9884801773 7.7719995846 12.2767234816 + H 9.1558759510 8.1179075497 0.7331185119 + H 7.5314300489 7.3934587309 12.6556377167 + O 3.5899844296 1.0101070179 4.4736733461 + N 3.4970222524 1.0114517298 5.7971015187 + N 2.5274951263 1.6559287048 6.4448398325 + N 2.7222230105 1.4500388962 7.7252622511 + N 3.8156232863 0.6729835912 7.9224858086 + C 4.2823027528 0.4053229895 6.7027848325 + O 5.1076820873 2.4815187174 10.4989514488 + N 6.0166049690 1.7394300275 9.7272973431 + H 5.6423751245 0.9483988080 9.4257352625 + H 4.4100788219 1.9024004479 10.5762972329 + H 6.2806981668 2.2429923229 9.0804264532 + H 6.7440543650 1.5239090298 10.2046210335 + 192 + i = 2, time = 1.000, E = -1435.5650671631 + O 9.3269774067 4.8631542810 1.2072543073 + N 9.2319565134 4.8631783915 2.5333573798 + N 8.2494390265 4.2139362537 3.1804834256 + N 8.4431117891 4.4183349066 4.4509567998 + N 9.5383223559 5.2071512347 4.6493024775 + C 10.0125718750 5.4798429059 3.4286635430 + O 0.5335288167 3.4024323272 0.6951704617 + N 0.2875885358 4.1356967202 13.0021107180 + H -0.0900063776 4.9527371378 12.6625310101 + H 10.6920237827 3.9864635434 0.8092295551 + H 0.5771125233 3.6393383196 12.3049389122 + H 2.2303654503 4.3683009076 0.4333117806 + O 1.2704566387 10.7366681392 2.0643515276 + N 1.3596582426 10.7447757748 0.7401503044 + N 2.3434084887 10.0938653003 0.0884250597 + N 0.9773237346 10.3031773284 11.8855602746 + N -0.1110705613 11.0787024039 11.6931047342 + C -0.5891253369 11.3464924630 12.9038768029 + O 4.6205629010 9.2720658708 2.5664053437 + N 3.6928592288 10.0128590416 3.3422596509 + H 4.0630214694 10.8372423636 3.6475367600 + H 5.3508459106 9.8817062676 2.4935684345 + H 3.4200627998 9.4651450621 4.0400264494 + H 2.9536573619 10.2363620480 2.8373973778 + O 0.9740463851 6.8842518839 5.3305203264 + N 1.0655540206 6.8853142411 4.0051016877 + N 2.0504788197 7.5399411806 3.3613994362 + N 1.8477895341 7.3306379335 2.0843949137 + N 0.7658468520 6.5531807928 1.8860859223 + C 0.2883775439 6.2765495571 3.0991971752 + O 4.3319231731 8.3587075762 5.8339434439 + N 3.4092231121 7.6089416683 6.6100831564 + H 3.7637206408 6.8143997735 6.9193557008 + H 5.0325273628 7.7886717367 5.7487153390 + H 3.1212751180 8.1348455695 7.3008602082 + H 2.6361907331 7.3926348987 6.1085360885 + O 8.4499052622 1.0087124843 11.0036448710 + N 8.3567034692 1.0031408604 12.3290296540 + N 7.3766443409 1.6549668516 12.9789074939 + N 8.7409503251 1.4487135766 1.1860913147 + N 9.8264432427 0.6644009945 1.3853995126 + C 10.3025860900 0.4019351180 0.1596144323 + O 0.2475406522 2.4806970266 3.9574738109 + N 1.1570618348 1.7436798774 3.1930737450 + H 0.7557525681 0.9247676838 2.8720078555 + H 10.4234128174 1.8771691432 4.0676836368 + H 1.4584366932 2.2625606623 2.5010318435 + H 1.9269000346 1.5009992527 3.7145603810 + O 3.8810101446 4.8747974494 1.2104240969 + N 3.7889044729 4.8668694222 2.5286760792 + N 2.8020886777 4.2158696860 3.1697241158 + N 3.0053516425 4.4193914321 4.4534818921 + N 4.1079544605 5.2022734429 4.6511951008 + C 4.5812319801 5.4684140657 3.4380879696 + O 5.9767716398 3.3949420038 0.7030612338 + N 5.7263730398 4.1347208650 12.9946101529 + H 5.3421252230 4.9579228459 12.6982769825 + H 5.2692925133 3.9734725078 0.7967820048 + H 6.0160113694 3.6140821308 12.2988192908 + H 7.6563326832 4.3452173338 0.4408630746 + O 6.7075717901 10.7459877111 2.0539293441 + N 6.8020754304 10.7390883687 0.7437621855 + N 7.7783177491 10.0967238896 0.0943016925 + N 6.4260664836 10.3021175969 11.8899601320 + N 5.3291893054 11.0799216108 11.6845420466 + C 4.8613041036 11.3475074578 12.8945679012 + O 10.0581001749 9.2753888752 2.5773248952 + N 9.1448789596 10.0096392374 3.3387662729 + H 9.5309869407 10.7969256981 3.6681365642 + H -0.1232730510 9.8892000399 2.4592614568 + H 8.8378118807 9.4785629049 4.0248605938 + H 8.3775073847 10.2051788461 2.8313324334 + O 6.4174166069 6.8789048484 5.3350500457 + N 6.5090020152 6.8851984804 4.0000733110 + N 7.4930493194 7.5328020548 3.3519246287 + N 7.2920419054 7.3365621750 2.0772381159 + N 6.1953717293 6.5517215962 1.8888014638 + C 5.7183149730 6.2825299461 3.0975505978 + O 9.7643164151 8.3484587279 5.8360441645 + N 8.8526312969 7.6183179760 6.6128889937 + H 9.2142618673 6.7964064071 6.9169973522 + H -0.4079776222 7.7686258418 5.7558178331 + H 8.5595899597 8.1638705072 7.2974393350 + H 8.1119990500 7.3796730798 6.1140883584 + O 3.0153119631 1.0128599132 11.0060976380 + N 2.9171206994 1.0104364305 12.3305269222 + N 1.9355114700 1.6570450203 12.9763447165 + N 3.3012026592 1.4522962593 1.1870295907 + N 4.3913504254 0.6718376443 1.3775415929 + C 4.8616543682 0.4075753415 0.1599583398 + O 5.6814991867 2.4802867822 3.9707201440 + N 6.5970718043 1.7382967713 3.1917172090 + H 6.2325294557 0.9345294324 2.8531641012 + H 4.9774776930 1.8957177848 4.0484219058 + H 6.8882699501 2.2727392538 2.5018193242 + H 7.3507095495 1.5015252679 3.6999238608 + O 8.7346780529 4.8620718385 7.7400320976 + N 8.6535253730 4.8621286939 9.0614872586 + N 7.6701446214 4.2115214252 9.7108590617 + N 7.8709171737 4.4210576241 10.9894174533 + N 8.9747303869 5.2064359118 11.1891216750 + C 9.4253024017 5.4722151783 9.9740617804 + O -0.0411083956 3.3868124531 7.2391093647 + N 0.8580112941 4.1415905338 6.4599160836 + H 0.4860972849 4.9493743439 6.1572101647 + H 10.1412618819 3.9823647815 7.3482191085 + H 1.1750092360 3.5925388845 5.7639451188 + H 1.6404755910 4.3795225435 6.9756368945 + O 0.6793988068 10.7391714488 8.5954138367 + N 0.7823330533 10.7413837143 7.2783078443 + N 1.7509427262 10.0978063058 6.6156549478 + N 1.5638605172 10.2990065867 5.3413860241 + N 0.4666159606 11.0752693981 5.1468007917 + C -0.0003238721 11.3508212627 6.3710432173 + O 4.0339604636 9.2739541926 9.0975323234 + N 3.1304150925 10.0094933789 9.8784300415 + H 3.5064970731 10.8157343178 10.2033993707 + H 4.7469010992 9.8505916833 9.0146191029 + H 2.8324931920 9.4725202919 10.5651099343 + H 2.3771054596 10.2633022605 9.3626803338 + O 0.3971110497 6.8856109477 11.8611762556 + N 0.4956940569 6.8824297378 10.5474245580 + N 1.4663900115 7.5276630927 9.8883042815 + N 1.2723899250 7.3260744782 8.6165644434 + N 0.1813413557 6.5413476700 8.4120695297 + C -0.2957993258 6.2749362757 9.6414234918 + O 3.7396608420 8.3609673684 12.3729206693 + N 3.9944231052 7.6125574343 0.0734898844 + H 4.4023021796 6.8200629587 0.3729566218 + H 4.4529243940 7.7770244502 12.2910203210 + H 3.6972517849 8.1429382306 0.7621080845 + H 2.0632683422 7.3837401215 12.6566618826 + O 9.0285899594 1.0113027433 4.4740720633 + N 8.9415348206 1.0149324908 5.7962221097 + N 7.9587736775 1.6586208027 6.4459967975 + N 8.1665565830 1.4537996638 7.7258734271 + N 9.2558302385 0.6718652027 7.9304635377 + C 9.7223826934 0.4057889294 6.6976907877 + O -0.3284782273 2.4811582590 10.5016385235 + N 0.5774155579 1.7360798865 9.7238655385 + H 0.1752467603 0.9197101619 9.4024938613 + H 9.8195740595 1.8866007599 10.5918465153 + H 0.8693150310 2.2657568942 9.0424924463 + H 1.3065246904 1.5032602753 10.2230475783 + O 3.3008744103 4.8640869076 7.7460537847 + N 3.2087360688 4.8630850374 9.0626985969 + N 2.2324582894 4.2233181674 9.7038499662 + N 2.4330617119 4.4258119706 10.9910001864 + N 3.5201550412 5.1984084695 11.1880951753 + C 3.9871513260 5.4635666211 9.9652055081 + O 5.3932900355 3.3900813809 7.2401243357 + N 6.3030749744 4.1283748990 6.4658263117 + H 5.9311986353 4.9681601566 6.1326055203 + H 4.6706340816 3.9682660768 7.3296770512 + H 6.5989608023 3.5728267287 5.7667418777 + H 7.0691000164 4.3415837335 6.9671067805 + O 6.1405514724 10.7419374187 8.5986641867 + N 6.2186336521 10.7459925935 7.2786724590 + N 7.2011954779 10.0961835182 6.6211657959 + N 6.9963826790 10.3037288802 5.3495460405 + N 5.9015082179 11.0787224574 5.1433670528 + C 5.4311833561 11.3416828569 6.3630017730 + O 9.4793469211 9.2708926484 9.1038455653 + N 8.5655076509 10.0126665063 9.8774547456 + H 8.9328816478 10.8269148121 10.1744317695 + H -0.7096620342 9.8558551824 9.0075732413 + H 8.2774171456 9.4783144239 10.5516263098 + H 7.7860468642 10.2348990091 9.3927965637 + O 5.8389426666 6.8954717394 11.8628454076 + N 5.9303864423 6.8822834721 10.5463507422 + N 6.9168919644 7.5373929461 9.8883148556 + N 6.7065036751 7.3203291248 8.6148316338 + N 5.6259208844 6.5486685933 8.4219546129 + C 5.1474634119 6.2849125438 9.6382567923 + O 9.1816702836 8.3582060476 12.3677681239 + N 9.4332524601 7.6172664651 0.0743156217 + H 9.7999047559 6.8140066740 0.3792448798 + H -0.9654531594 7.7620345479 12.2713211303 + H 9.1465220465 8.1420982230 0.7603468433 + H 7.4949479571 7.3809069544 12.6352873884 + O 3.5905365903 1.0106848760 4.4725953821 + N 3.4947110645 1.0137098935 5.7974640322 + N 2.5353065648 1.6535980943 6.4442823284 + N 2.7248458829 1.4480521592 7.7282007057 + N 3.8177402581 0.6737901859 7.9232909981 + C 4.2817266718 0.4051492254 6.7053075360 + O 5.1106638993 2.4843923633 10.4962474474 + N 6.0136033827 1.7412899721 9.7286980195 + H 5.6236750822 0.9301981091 9.4217616567 + H 4.3959314840 1.8974577882 10.5605333938 + H 6.2747887685 2.2696954548 9.0610910632 + H 6.7666006728 1.5165491694 10.2129162003 + 192 + i = 3, time = 1.500, E = -1435.9492896523 + O 9.3302336497 4.8616995644 1.2074120608 + N 9.2327010777 4.8614333546 2.5352707151 + N 8.2487897601 4.2120956125 3.1817720261 + N 8.4394535025 4.4156735184 4.4493012448 + N 9.5351966081 5.2088386857 4.6470635292 + C 10.0120705422 5.4846517241 3.4268404677 + O 0.5337686543 3.4046991280 0.6935532345 + N 0.2865144893 4.1345562473 13.0069576887 + H -0.1039508965 4.9816836598 12.6420646586 + H 10.6636735350 4.0003306133 0.8209385097 + H 0.5928542844 3.6189021371 12.2599438776 + H 2.2768519525 4.3820513881 0.4587888444 + O 1.2699349487 10.7338895832 2.0660835679 + N 1.3587834572 10.7458234489 0.7410093297 + N 2.3445018067 10.0940511206 0.0876453995 + N 0.9753325794 10.3049421100 11.8859208196 + N -0.1103244901 11.0782871094 11.6968827625 + C -0.5928792519 11.3467558281 12.9025274951 + O 4.6220217120 9.2714724230 2.5649065644 + N 3.6889417219 10.0118488754 3.3405483501 + H 4.0686307589 10.8715941390 3.6545733660 + H 5.3821411374 9.9030079069 2.4994939032 + H 3.4094015783 9.4238312231 4.0828737930 + H 2.9174345315 10.2473636157 2.8093702722 + O 0.9703496205 6.8835400745 5.3314155903 + N 1.0626468305 6.8854733160 4.0045705183 + N 2.0501039901 7.5428229968 3.3631602058 + N 1.8460662648 7.3320205142 2.0859415636 + N 0.7700505712 6.5557667305 1.8881492923 + C 0.2883574223 6.2740435090 3.0972228550 + O 4.3335988340 8.3612786148 5.8323475335 + N 3.4080704603 7.6072770079 6.6078228131 + H 3.7674727983 6.7863209658 6.9301195672 + H 5.0563584853 7.7829933759 5.7476717278 + H 3.1053185399 8.1647017681 7.3428419950 + H 2.5904699898 7.3832844839 6.0847146261 + O 8.4496374999 1.0083389251 11.0002397204 + N 8.3548091455 1.0001928340 12.3270731922 + N 7.3745994873 1.6533524158 12.9777326460 + N 8.7411314582 1.4470139129 1.1858568910 + N 9.8224318951 0.6605349271 1.3850580341 + C 10.3021283414 0.4000005744 0.1571853793 + O 0.2497465484 2.4820294343 3.9530796282 + N 1.1558454527 1.7466401473 3.1949889992 + H 0.7303434804 0.8976468921 2.8577989293 + H 10.4054014210 1.8574212725 4.0750520643 + H 1.4790997407 2.2937510578 2.4584993814 + H 1.9662749056 1.4839664916 3.7462034221 + O 3.8817780351 4.8791494277 1.2121162557 + N 3.7885909352 4.8669665892 2.5283410761 + N 2.7983087807 4.2150559259 3.1657720249 + N 3.0032582644 4.4172312620 4.4529901524 + N 4.1100540923 5.2014701122 4.6499176876 + C 4.5854716716 5.4675253128 3.4408185144 + O 5.9783339248 3.3933735934 0.7053739582 + N 5.7242602469 4.1328309114 12.9955674866 + H 5.3235456148 4.9903687399 12.6950104568 + H 5.2473781097 3.9826231358 0.8025962957 + H 6.0294881790 3.5833455460 12.2532046895 + H 7.6967140182 4.3476570738 0.4706511283 + O 6.7051650475 10.7478559274 2.0505637853 + N 6.8018654814 10.7373705050 0.7462643779 + N 7.7764886042 10.0982863020 0.0964435159 + N 6.4279557964 10.3033585947 11.8924955330 + N 5.3296698251 11.0800811667 11.6840984897 + C 4.8621672517 11.3483381378 12.8886603743 + O 10.0578124447 9.2762653436 2.5812874292 + N 9.1461185386 10.0069826353 3.3350406995 + H 9.5510391634 10.8142488508 3.6864339469 + H -0.1064954539 9.9159813474 2.4475001668 + H 8.8149460386 9.4424226593 4.0617737238 + H 8.3363156097 10.2007416875 2.8024540458 + O 6.4149378705 6.8755270899 5.3381523338 + N 6.5073278684 6.8852822062 3.9971015367 + N 7.4935165415 7.5321539753 3.3490102293 + N 7.2918727097 7.3408113324 2.0752280195 + N 6.1939248035 6.5536259473 1.8921529670 + C 5.7128925778 6.2830235087 3.0947988057 + O 9.7619156989 8.3458673012 5.8354306055 + N 8.8530258574 7.6210970377 6.6125005807 + H 9.2206552449 6.7641518939 6.9255114081 + H -0.3859173303 7.7548269761 5.7584593376 + H 8.5427432013 8.2066965001 7.3360320556 + H 8.0797040825 7.3627172699 6.0905346713 + O 3.0181872832 1.0145496124 11.0039026703 + N 2.9159044603 1.0111312270 12.3292733810 + N 1.9333597462 1.6564802552 12.9739090320 + N 3.3019828353 1.4523969314 1.1872258238 + N 4.3902370164 0.6716827408 1.3733622476 + C 4.8613039122 0.4084055322 0.1576067325 + O 5.6804267266 2.4814515848 3.9729060213 + N 6.5952746471 1.7389840729 3.1928658112 + H 6.2227478879 0.9086925042 2.8282447146 + H 4.9544565911 1.8832387186 4.0462073904 + H 6.9030457354 2.3087947482 2.4607836667 + H 7.3850649156 1.4839754534 3.7267649115 + O 8.7318376618 4.8600907309 7.7387257322 + N 8.6549873469 4.8598351017 9.0597212884 + N 7.6698735891 4.2085145897 9.7096132177 + N 7.8711161415 4.4197034098 10.9891057660 + N 8.9796752970 5.2076996308 11.1889724377 + C 9.4213547668 5.4733327570 9.9768988597 + O -0.0380973099 3.3812844085 7.2415990641 + N 0.8526487697 4.1426982124 6.4612143504 + H 0.4681614219 4.9800839340 6.1497979811 + H 10.1256868784 3.9950272196 7.3621385862 + H 1.1968539606 3.5546321408 5.7235231558 + H 1.6808396645 4.3983834744 7.0034877021 + O 0.6734139602 10.7376296786 8.5948770604 + N 0.7827089998 10.7407995090 7.2802909443 + N 1.7459630753 10.0998618987 6.6107152667 + N 1.5650477130 10.2987323998 5.3375329154 + N 0.4662208844 11.0731596275 5.1453748162 + C 0.0002616845 11.3532709804 6.3709843377 + O 4.0318581440 9.2740375649 9.0937565896 + N 3.1348722863 10.0069234004 9.8766451158 + H 3.5246228818 10.8404185580 10.2210903919 + H 4.7707749483 9.8599899531 9.0128122554 + H 2.8170831941 9.4335852203 10.6037413045 + H 2.3469979238 10.2870429811 9.3325831680 + O 0.3949248876 6.8855926789 11.8597035155 + N 0.4977251476 6.8810730389 10.5500116406 + N 1.4640788498 7.5244997197 9.8857491653 + N 1.2728720138 7.3251051553 8.6163191988 + N 0.1832880719 6.5380335443 8.4094404718 + C -0.2978650327 6.2716261114 9.6426093438 + O 3.7354147092 8.3645608003 12.3728770341 + N 3.9959823348 7.6124902671 0.0710109439 + H 4.4335160240 6.7983309991 0.3774887258 + H 4.4741203982 7.7683219420 12.2933948150 + H 3.6795906207 8.1759727811 0.8020840691 + H 2.0201824763 7.3691046659 12.6384847379 + O 9.0276808403 1.0122213722 4.4737082891 + N 8.9420654252 1.0178425505 5.7957282988 + N 7.9578062883 1.6588424835 6.4462386407 + N 8.1695257553 1.4546558231 7.7277012922 + N 9.2564688125 0.6717323593 7.9347465973 + C 9.7218913805 0.4057557785 6.6964821676 + O -0.3243697581 2.4825944386 10.5014992115 + N 0.5757451412 1.7354056470 9.7230434244 + H 0.1492248243 0.8899075337 9.3854569769 + H 9.7912997758 1.8729740080 10.5930428226 + H 0.8857042117 2.2993633053 9.0019096973 + H 1.3338216463 1.4848730925 10.2468227572 + O 3.3015552273 4.8631078614 7.7476983407 + N 3.2083389629 4.8613020322 9.0615090334 + N 2.2336981841 4.2261153015 9.6991468319 + N 2.4347122604 4.4267834437 10.9914077931 + N 3.5184455896 5.1957444143 11.1873642171 + C 3.9846312119 5.4604401618 9.9637708363 + O 5.3929682399 3.3861925074 7.2431717014 + N 6.2992417462 4.1232705424 6.4696911772 + H 5.9185497219 5.0023790952 6.1154032805 + H 4.6410652141 3.9734632863 7.3338211773 + H 6.6121910428 3.5248442972 5.7276337980 + H 7.1075155555 4.3427061443 6.9935228753 + O 6.1445783962 10.7417931159 8.5997435015 + N 6.2167803350 10.7476486148 7.2808608503 + N 7.2007229958 10.0975254305 6.6189275103 + N 6.9934536535 10.3057700280 5.3497055068 + N 5.8981297935 11.0782869797 5.1402474543 + C 5.4270551209 11.3396065857 6.3590844048 + O 9.4793510519 9.2693655888 9.1032675397 + N 8.5671522286 10.0117193715 9.8750049128 + H 8.9439335254 10.8582681389 10.1778920894 + H -0.6922219795 9.8692860631 9.0017880815 + H 8.2636557908 9.4402670442 10.5868718428 + H 7.7393797400 10.2444171907 9.3767955887 + O 5.8371938442 6.9003640683 11.8621857434 + N 5.9294309400 6.8809576690 10.5484804285 + N 6.9192278477 7.5389887743 9.8857335049 + N 6.7036971154 7.3165938185 8.6137675749 + N 5.6296517641 6.5489842045 8.4241351598 + C 5.1464169832 6.2864640113 9.6379985825 + O 9.1781866208 8.3602393560 12.3651538332 + N 9.4335609373 7.6194562642 0.0719331520 + H 9.8102347639 6.7879729967 0.3871892034 + H -0.9365518460 7.7483836275 12.2644237549 + H 9.1322290042 8.1760987579 0.8007957867 + H 7.4501685960 7.3662384948 12.6086990191 + O 3.5910381045 1.0112966355 4.4714978031 + N 3.4924244839 1.0159462594 5.7975748023 + N 2.5428884416 1.6513965474 6.4436658854 + N 2.7274482680 1.4460531562 7.7311481492 + N 3.8198057579 0.6745846948 7.9241097276 + C 4.2813908420 0.4047771382 6.7077315291 + O 5.1140103225 2.4875932838 10.4934495240 + N 6.0097249656 1.7430973965 9.7307000710 + H 5.6003356251 0.9031994647 9.4135689355 + H 4.3731570136 1.8872587850 10.5466409020 + H 6.2748079865 2.3085153692 9.0251353002 + H 6.8019926727 1.5056498115 10.2303291857 + 192 + i = 4, time = 2.000, E = -1436.1059223407 + O 9.3333537945 4.8602445729 1.2075713907 + N 9.2332933311 4.8596204249 2.5368986264 + N 8.2479770589 4.2101503012 3.1828949800 + N 8.4357797281 4.4130415039 4.4477592418 + N 9.5319291986 5.2104314289 4.6448718302 + C 10.0115881947 5.4894437177 3.4250761169 + O 0.5342006678 3.4066916965 0.6919295111 + N 0.2852945339 4.1335303460 13.0119780362 + H -0.1198053426 5.0139407195 12.6202091557 + H 10.6309944010 4.0169050365 0.8336554015 + H 0.6109647832 3.5928467524 12.2079603208 + H 2.3263827282 4.3965681548 0.4870531891 + O 1.2693839347 10.7309586885 2.0677780211 + N 1.3579503108 10.7466730752 0.7420346979 + N 2.3455997836 10.0940734902 0.0869526340 + N 0.9733720714 10.3065838073 11.8860427990 + N -0.1095819206 11.0777514330 11.7003551963 + C -0.5967665374 11.3469980335 12.9011200219 + O 4.6233175468 9.2707624906 2.5634119109 + N 3.6853882444 10.0104806465 3.3387641857 + H 4.0766288053 10.9098677630 3.6640863445 + H 5.4160488661 9.9250077543 2.5041289687 + H 3.3972136488 9.3800228252 4.1296412737 + H 2.8735878948 10.2596628583 2.7760459184 + O 0.9666751962 6.8826753092 5.3322378330 + N 1.0598146997 6.8855925138 4.0042355430 + N 2.0497401004 7.5456259937 3.3649441967 + N 1.8443837008 7.3333465781 2.0873614758 + N 0.7742147791 6.5582676281 1.8900508527 + C 0.2881500459 6.2713748946 3.0952404600 + O 4.3347431147 8.3640499315 5.8307630271 + N 3.4069494383 7.6059611941 6.6050982958 + H 3.7758637312 6.7495545173 6.9444882115 + H 5.0881411463 7.7717029343 5.7450283296 + H 3.0875952194 8.1986149405 7.3903546962 + H 2.5402279173 7.3728578218 6.0570633501 + O 8.4492822681 1.0080025861 10.9967370688 + N 8.3527813108 0.9973042617 12.3247922026 + N 7.3724265167 1.6517786089 12.9763907774 + N 8.7411920275 1.4452749893 1.1856904943 + N 9.8183302826 0.6566817732 1.3847141746 + C 10.3017210171 0.3979184607 0.1548456873 + O 0.2521108575 2.4835366260 3.9486455704 + N 1.1545318447 1.7494528338 3.1971067982 + H 0.7037497901 0.8679194790 2.8418008814 + H 10.3826489557 1.8353386427 4.0837855744 + H 1.5016535791 2.3287719104 2.4105346309 + H 2.0086426649 1.4661462755 3.7799753818 + O 3.8824991765 4.8834805378 1.2137558572 + N 3.7881839603 4.8669911261 2.5278355999 + N 2.7945154825 4.2142074016 3.1618248038 + N 3.0011830244 4.4150685128 4.4525017963 + N 4.1120021732 5.2005098180 4.6487115682 + C 4.5897230137 5.4666398338 3.4434293157 + O 5.9801717587 3.3914772356 0.7076542534 + N 5.7219528952 4.1308448213 12.9966897309 + H 5.3029709832 5.0267059461 12.6894468108 + H 5.2190148595 3.9957647529 0.8098028484 + H 6.0444905806 3.5487833323 12.2018866605 + H 7.7411570083 4.3512111772 0.5032660342 + O 6.7026986886 10.7495556863 2.0472913472 + N 6.8015486897 10.7355457792 0.7487352537 + N 7.7747110191 10.0996237237 0.0986451374 + N 6.4297876579 10.3044838913 11.8947561624 + N 5.3301738327 11.0800782974 11.6834147939 + C 4.8626807499 11.3492199785 12.8828022625 + O 10.0572930584 9.2768524247 2.5852187958 + N 9.1473002397 10.0039199485 3.3310989832 + H 9.5738529883 10.8381135916 3.7077351708 + H -0.0852940851 9.9446788076 2.4343087568 + H 8.7905821091 9.4025352641 4.1037757938 + H 8.2901907375 10.1983881855 2.7697684659 + O 6.4124235924 6.8720082770 5.3411074195 + N 6.5056422819 6.8853055714 3.9944040069 + N 7.4939636375 7.5314729312 3.3461848956 + N 7.2915592917 7.3448900499 2.0731108100 + N 6.1924438436 6.5555043263 1.8952513692 + C 5.7073370280 6.2833655472 3.0920865823 + O 9.7591072919 8.3434690390 5.8347539297 + N 8.8535925387 7.6239701472 6.6119633425 + H 9.2299490339 6.7270742332 6.9370350091 + H -0.3574722164 7.7370553729 5.7595396925 + H 8.5242587040 8.2523260515 7.3792507766 + H 8.0398919777 7.3441992910 6.0616047072 + O 3.0209977621 1.0162602161 11.0015965880 + N 2.9146172719 1.0118803184 12.3276486710 + N 1.9311302015 1.6559687581 12.9713364131 + N 3.3027084321 1.4524682717 1.1874512467 + N 4.3890665550 0.6715309708 1.3692967265 + C 4.8611877307 0.4090232453 0.1552404408 + O 5.6796402807 2.4827963038 3.9749885384 + N 6.5932418067 1.7398607880 3.1941800013 + H 6.2096068910 0.8775802520 2.8007948007 + H 4.9247851802 1.8667558454 4.0455281045 + H 6.9196179858 2.3485299006 2.4150185807 + H 7.4247347262 1.4651758955 3.7574875414 + O 8.7289434684 4.8581285011 7.7373357270 + N 8.6562406926 4.8574466031 9.0577173953 + N 7.6694912172 4.2054520515 9.7082743992 + N 7.8712684007 4.4183143473 10.9887822842 + N 8.9843415323 5.2087903093 11.1888262550 + C 9.4176709366 5.4745789647 9.9794904862 + O -0.0347954900 3.3755399395 7.2439884968 + N 0.8474829371 4.1433985207 6.4626703110 + H 0.4467054531 5.0165740529 6.1390631487 + H 10.1041884610 4.0107971079 7.3775470630 + H 1.2191426345 3.5153186983 5.6802259887 + H 1.7235890519 4.4176075873 7.0333083544 + O 0.6675016810 10.7359200613 8.5942786452 + N 0.7830468238 10.7400932326 7.2822383744 + N 1.7411955099 10.1016362811 6.6058733215 + N 1.5661382182 10.2983884032 5.3335471152 + N 0.4658162735 11.0709561527 5.1438382369 + C 0.0006179689 11.3557247823 6.3707827229 + O 4.0294261485 9.2737798707 9.0898930931 + N 3.1393633273 10.0041129281 9.8745204321 + H 3.5457437057 10.8699020520 10.2414864930 + H 4.8008421218 9.8729774180 9.0094960014 + H 2.7997800178 9.3911521663 10.6469001143 + H 2.3123075379 10.3114867466 9.2993698174 + O 0.3927619546 6.8854378091 11.8581819535 + N 0.4996998346 6.8795912345 10.5524882979 + N 1.4619262339 7.5213679904 9.8832331984 + N 1.2733033690 7.3239955785 8.6158364088 + N 0.1852140642 6.5346567981 8.4067639626 + C -0.3000472508 6.2681552171 9.6435875884 + O 3.7308408052 8.3682809074 12.3726780674 + N 3.9976308056 7.6125759152 0.0683218381 + H 4.4674686728 6.7706506494 0.3852273668 + H 4.5009828643 7.7564368259 12.2940549890 + H 3.6604282085 8.2123871955 0.8475450665 + H 1.9720909755 7.3527967885 12.6159926167 + O 9.0266815656 1.0131720396 4.4732971117 + N 8.9424511827 1.0207657475 5.7950115908 + N 7.9567026687 1.6591159814 6.4464200107 + N 8.1723805146 1.4554865753 7.7295428120 + N 9.2569867748 0.6716145385 7.9388799799 + C 9.7215542942 0.4055448868 6.6953230721 + O -0.3201484713 2.4841007909 10.5012503832 + N 0.5735423042 1.7347317475 9.7221810155 + H 0.1216923087 0.8574018150 9.3663818255 + H 9.7596895945 1.8579703762 10.5953169454 + H 0.9042978032 2.3371793395 8.9551357115 + H 1.3696832501 1.4639735432 10.2765659821 + O 3.3021904587 4.8621428482 7.7491944904 + N 3.2078737834 4.8594629223 9.0600524230 + N 2.2347508973 4.2287432243 9.6944114164 + N 2.4362708609 4.4276593277 10.9917263705 + N 3.5167157635 5.1930102069 11.1865603736 + C 3.9824756737 5.4575365121 9.9622850033 + O 5.3928108823 3.3820696781 7.2461582873 + N 6.2951584372 4.1180601243 6.4734119073 + H 5.9047019112 5.0380095968 6.0969608566 + H 4.6064925176 3.9816286292 7.3390778738 + H 6.6259566630 3.4753594056 5.6856714772 + H 7.1509899237 4.3451912655 7.0237567154 + O 6.1485041376 10.7414950758 8.6007462108 + N 6.2149338525 10.7491061667 7.2830351828 + N 7.2002267151 10.0987019071 6.6167161667 + N 6.9904747385 10.3076875160 5.3496469197 + N 5.8947291497 11.0776957108 5.1370389110 + C 5.4226398050 11.3375857916 6.3552080464 + O 9.4788545713 9.2674340209 9.1026321400 + N 8.5688320943 10.0105026611 9.8721129045 + H 8.9580605606 10.8952085459 10.1844177341 + H -0.6673291246 9.8874193270 8.9941293025 + H 8.2479281630 9.3976018462 10.6289883949 + H 7.6879963192 10.2548713614 9.3564835091 + O 5.8353954950 6.9051095509 11.8614464114 + N 5.9285158984 6.8796271221 10.5505870096 + N 6.9215040286 7.5404921078 9.8831458101 + N 6.7009292943 7.3128469407 8.6125169132 + N 5.6332530603 6.5491969245 8.4261063824 + C 5.1450267970 6.2877075768 9.6376894967 + O 9.1744926263 8.3622599445 12.3623900512 + N 9.4337597792 7.6217348663 0.0691154697 + H 9.8242361118 6.7550423435 0.3984362031 + H -0.9047815071 7.7333895965 12.2564036306 + H 9.1157601125 8.2143898773 0.8474052110 + H 7.4021052438 7.3509996935 12.5794578992 + O 3.5914716098 1.0119430554 4.4703642044 + N 3.4902083736 1.0181196426 5.7974448698 + N 2.5501752019 1.6493556486 6.4429998637 + N 2.7300204564 1.4440512462 7.7340630320 + N 3.8218155127 0.6753523045 7.9249260260 + C 4.2812886682 0.4042033694 6.7100067431 + O 5.1174953334 2.4909819407 10.4905814930 + N 6.0054138650 1.7448558584 9.7328808397 + H 5.5745857496 0.8716317181 9.4026693830 + H 4.3445500010 1.8743138642 10.5345122205 + H 6.2780307151 2.3533473731 8.9799061018 + H 6.8447947364 1.4928302940 10.2529972041 + 192 + i = 5, time = 2.500, E = -1436.0415622931 + O 9.3363109717 4.8587666912 1.2077165743 + N 9.2337138824 4.8577337629 2.5382438357 + N 8.2469893365 4.2080910816 3.1838142258 + N 8.4320934627 4.4104494711 4.4463249263 + N 9.5284997027 5.2119228586 4.6427176445 + C 10.0110537749 5.4941605299 3.4233767246 + O 0.5346495092 3.4085132620 0.6903369848 + N 0.2842414727 4.1326567964 13.0167781214 + H -0.1357817888 5.0459049869 12.5985888823 + H 10.5966723992 4.0341859215 0.8468544150 + H 0.6290746227 3.5653865427 12.1551018385 + H 2.3751076765 4.4107342543 0.5154660982 + O 1.2687914604 10.7278569748 2.0694379593 + N 1.3571562049 10.7472981132 0.7431886158 + N 2.3466764017 10.0939216720 0.0863602047 + N 0.9714485456 10.3080699446 11.8859142795 + N -0.1088652623 11.0770831422 11.7034687471 + C -0.6007479162 11.3471654678 12.8996681779 + O 4.6245821670 9.2700440901 2.5619087656 + N 3.6818793198 10.0088177724 3.3370819672 + H 4.0851407944 10.9481369061 3.6746949337 + H 5.4501363779 9.9457173930 2.5075472825 + H 3.3851638271 9.3376812022 4.1754191719 + H 2.8268662529 10.2717435806 2.7410514529 + O 0.9630278908 6.8816478809 5.3329866759 + N 1.0570618543 6.8856610853 4.0040708026 + N 2.0493606089 7.5483196576 3.3667504150 + N 1.8427581606 7.3346160544 2.0886632872 + N 0.7783119030 6.5606489031 1.8917691382 + C 0.2877844065 6.2685636188 3.0932645271 + O 4.3355384906 8.3668259553 5.8291578551 + N 3.4055748528 7.6048786039 6.6021972011 + H 3.7867151719 6.7087545346 6.9605858757 + H 5.1245487329 7.7573360599 5.7411648989 + H 3.0702033277 8.2323894568 7.4379439570 + H 2.4896059365 7.3624362935 6.0284440912 + O 8.4488198862 1.0077076036 10.9931057892 + N 8.3506000740 0.9944748527 12.3221907452 + N 7.3701177435 1.6502353551 12.9748590529 + N 8.7411050895 1.4434949761 1.1855665081 + N 9.8141344113 0.6528399804 1.3843378591 + C 10.3013042458 0.3957071317 0.1526052916 + O 0.2544472545 2.4850926417 3.9442075687 + N 1.1534131297 1.7520539844 3.1991193732 + H 0.6779684458 0.8390764282 2.8253536510 + H 10.3577396364 1.8132154447 4.0934314611 + H 1.5238529752 2.3635335317 2.3625350673 + H 2.0503940386 1.4487070674 3.8130555272 + O 3.8831645575 4.8877588236 1.2153128480 + N 3.7876741466 4.8669341118 2.5272000137 + N 2.7907366747 4.2133357796 3.1578988748 + N 2.9991325221 4.4129033147 4.4519801052 + N 4.1137683668 5.1993659804 4.6475773299 + C 4.5939057880 5.4657060051 3.4458763507 + O 5.9820845145 3.3893919965 0.7099279243 + N 5.7197309623 4.1288100567 12.9976896736 + H 5.2823737610 5.0630908503 12.6828547262 + H 5.1872319701 4.0104913376 0.8179810761 + H 6.0588791641 3.5144753632 12.1502746278 + H 7.7857074764 4.3549284628 0.5356618355 + O 6.7001580513 10.7510626271 2.0441567460 + N 6.8010835080 10.7336148666 0.7510752965 + N 7.7729800187 10.1007070467 0.1009077981 + N 6.4315456829 10.3054640192 11.8967153196 + N 5.3306957112 11.0798865501 11.6824571436 + C 4.8628203680 11.3501234884 12.8770366045 + O 10.0566988859 9.2772520191 2.5890647734 + N 9.1480742655 10.0005106629 3.3272159386 + H 9.5970825350 10.8644107635 3.7302603542 + H -0.0621220160 9.9729662620 2.4201676759 + H 8.7669070802 9.3629224478 4.1457545300 + H 8.2434854066 10.1972615637 2.7364686621 + O 6.4098691555 6.8683464967 5.3438883215 + N 6.5039298910 6.8852518358 3.9919742304 + N 7.4943608044 7.5307416425 3.3434642058 + N 7.2910653998 7.3487622293 2.0708984020 + N 6.1909100955 6.5573429005 1.8980418319 + C 5.7017003497 6.2835791102 3.0894397819 + O 9.7560668517 8.3411072284 5.8339688542 + N 8.8539494720 7.6267985177 6.6114720740 + H 9.2402590040 6.6892160585 6.9501523680 + H -0.3256626284 7.7177000458 5.7593257283 + H 8.5061010822 8.2966027542 7.4221301993 + H 7.9972401896 7.3257212773 6.0308183217 + O 3.0237199568 1.0179862394 10.9991457441 + N 2.9132537406 1.0126821038 12.3256471470 + N 1.9288244560 1.6555044093 12.9686151683 + N 3.3033666376 1.4525104475 1.1876713630 + N 4.3878398938 0.6713762954 1.3653550392 + C 4.8612951949 0.4094276696 0.1528418037 + O 5.6789384179 2.4841590547 3.9769737907 + N 6.5912710383 1.7408382573 3.1953841797 + H 6.1949741761 0.8452156039 2.7726245144 + H 4.8914606719 1.8487350679 4.0461266785 + H 6.9359538968 2.3878592104 2.3697151412 + H 7.4654757225 1.4465031680 3.7888871684 + O 8.7259868561 4.8561696178 7.7358291523 + N 8.6572447372 4.8549497828 9.0555041780 + N 7.6689976028 4.2023399011 9.7068366970 + N 7.8713614194 4.4168797310 10.9884114596 + N 8.9886619367 5.2096775750 11.1886717105 + C 9.4142509326 5.4759406684 9.9817564592 + O -0.0313841694 3.3697390948 7.2462978108 + N 0.8427638789 4.1438021461 6.4640413255 + H 0.4237764493 5.0545783645 6.1265163088 + H 10.0795271063 4.0272213461 7.3939344132 + H 1.2399128216 3.4781860264 5.6383733222 + H 1.7651518103 4.4360886398 7.0624740247 + O 0.6616762482 10.7340205963 8.5936247190 + N 0.7833145138 10.7392623516 7.2840592319 + N 1.7366717562 10.1030821602 6.6011544502 + N 1.5671005892 10.2979597353 5.3294389968 + N 0.4653825171 11.0686538429 5.1421914182 + C 0.0007567061 11.3581366620 6.3704155837 + O 4.0268516304 9.2733025011 9.0858913147 + N 3.1435734178 10.0011422802 9.8723008176 + H 3.5678698333 10.9001972420 10.2629571961 + H 4.8340798518 9.8871744339 9.0049692814 + H 2.7826377011 9.3492747050 10.6894839142 + H 2.2769446349 10.3351414637 9.2661531815 + O 0.3906208212 6.8851411650 11.8566291152 + N 0.5015792485 6.8779487489 10.5547477910 + N 1.4599463858 7.5182719418 9.8807696808 + N 1.2736647690 7.3227178794 8.6150988580 + N 0.1870959113 6.5311938088 8.4040621467 + C -0.3023017559 6.2645422978 9.6443207251 + O 3.7261095204 8.3719648351 12.3722661371 + N 3.9990623996 7.6127054422 0.0656972381 + H 4.5016924262 6.7410573588 0.3947436733 + H 4.5306070946 7.7437228648 12.2931908429 + H 3.6418917941 8.2480448282 0.8933067768 + H 1.9234006623 7.3360527297 12.5920922213 + O 9.0255764832 1.0141554713 4.4728121770 + N 8.9426726905 1.0236857111 5.7940994070 + N 7.9554580407 1.6594337675 6.4465399292 + N 8.1750906054 1.4562947400 7.7313661929 + N 9.2573668218 0.6715102032 7.9428008329 + C 9.7213403170 0.4051656495 6.6942184496 + O -0.3159860027 2.4855605108 10.5009004015 + N 0.5711878671 1.7339968846 9.7210466886 + H 0.0946013986 0.8257009070 9.3466197106 + H 9.7272416465 1.8435387054 10.5983979706 + H 0.9229008741 2.3748214850 8.9076364578 + H 1.4090460243 1.4422140355 10.3083624229 + O 3.3027685990 4.8611769174 7.7504904852 + N 3.2073383785 4.8575670549 9.0583503346 + N 2.2355842603 4.2311705678 9.6896575845 + N 2.4377045694 4.4284106787 10.9919012382 + N 3.5149734431 5.1902083501 11.1856501563 + C 3.9807083865 5.4548710525 9.9607343474 + O 5.3926164385 3.3778441907 7.2490990022 + N 6.2911420199 4.1127996040 6.4767810694 + H 5.8912075910 5.0716663032 6.0786537242 + H 4.5698021625 3.9906196901 7.3450763887 + H 6.6385072176 3.4280368235 5.6452469329 + H 7.1951329731 4.3479146955 7.0546654274 + O 6.1522991052 10.7410220763 8.6016737200 + N 6.2130835913 10.7503383877 7.2851090269 + N 7.1996746635 10.0997023261 6.6145327060 + N 6.9874360342 10.3094497402 5.3493520851 + N 5.8912907385 11.0769242621 5.1337466656 + C 5.4179405923 11.3355906993 6.3514023642 + O 9.4780297926 9.2652332917 9.1018815099 + N 8.5701946182 10.0090457988 9.8690678748 + H 8.9732210105 10.9335232983 10.1925568820 + H -0.6380876858 9.9076133434 8.9849866005 + H 8.2324784800 9.3549122220 10.6724098775 + H 7.6362188472 10.2650516777 9.3345728768 + O 5.8335300443 6.9097168263 11.8606344865 + N 5.9276354630 6.8782903613 10.5525861823 + N 6.9236762125 7.5418695148 9.8805462609 + N 6.6982208962 7.3091033605 8.6110770691 + N 5.6366691253 6.5492659695 8.4278393218 + C 5.1432772756 6.2886192600 9.6373364730 + O 9.1707170173 8.3641277641 12.3594218298 + N 9.4335581951 7.6240012569 0.0661813825 + H 9.8397859441 6.7195353851 0.4113625632 + H -0.8726409771 7.7189243178 12.2475638187 + H 9.0992887200 8.2525952801 0.8945757096 + H 7.3544522692 7.3363255041 12.5502251698 + O 3.5918196341 1.0126258709 4.4691747704 + N 3.4881095071 1.0201877984 5.7970926848 + N 2.5571052005 1.6475067281 6.4422946240 + N 2.7325513594 1.4420569702 7.7369022129 + N 3.8237664223 0.6760775207 7.9257223095 + C 4.2814079584 0.4034283741 6.7120836975 + O 5.1208953322 2.4944253565 10.4876606183 + N 6.0010452736 1.7465534468 9.7348741546 + H 5.5484900842 0.8393203038 9.3904441881 + H 4.3129100680 1.8610168256 10.5241346414 + H 6.2822582225 2.3988807556 8.9317100936 + H 6.8901029261 1.4795357983 10.2775160003 + 192 + i = 6, time = 3.000, E = -1435.8361956567 + O 9.3390828975 4.8572428039 1.2078303089 + N 9.2339457931 4.8557693151 2.5393174786 + N 8.2458175908 4.2059104841 3.1844949049 + N 8.4283979477 4.4079076712 4.4449909914 + N 9.5248914159 5.2133088414 4.6405919472 + C 10.0103964504 5.4987443363 3.4217474315 + O 0.5349781608 3.4102383001 0.6888091250 + N 0.2835496153 4.1319833368 13.0210742162 + H -0.1505404935 5.0748584429 12.5784650940 + H 10.5627819580 4.0506793940 0.8600773269 + H 0.6455881592 3.5392901259 12.1054988391 + H 2.4205038953 4.4238298964 0.5422860289 + O 1.2681459452 10.7245697003 2.0710698906 + N 1.3563988885 10.7476760017 0.7444265816 + N 2.3477068007 10.0935873850 0.0858794373 + N 0.9695684105 10.3093712177 11.8855294132 + N -0.1081968028 11.0762731547 11.7061775584 + C -0.6047805921 11.3472056272 12.8981853982 + O 4.6259043479 9.2693898331 2.5603916590 + N 3.6782060673 10.0069369858 3.3355914488 + H 4.0927223956 10.9833390109 3.6853158571 + H 5.4826170073 9.9637397974 2.5097421570 + H 3.3742993913 9.2993236142 4.2171046208 + H 2.7807195870 10.2825352448 2.7070922059 + O 0.9594119099 6.8804519705 5.3336674262 + N 1.0543914419 6.8856693391 4.0040433607 + N 2.0489405138 7.5508767048 3.3685780684 + N 1.8412062344 7.3358309452 2.0898587787 + N 0.7823141019 6.5628767973 1.8932860522 + C 0.2872932792 6.2656332023 3.0913090273 + O 4.3361504043 8.3694345155 5.8275041214 + N 3.4037868419 7.6038828519 6.5993254781 + H 3.7981594968 6.6679847112 6.9767651522 + H 5.1625584276 7.7421155966 5.7363961687 + H 3.0545201621 8.2632562629 7.4819986789 + H 2.4414235868 7.3526983129 6.0008249046 + O 8.4482327286 1.0074597137 10.9893162949 + N 8.3482480942 0.9917035475 12.3192824507 + N 7.3676680698 1.6487127887 12.9731180992 + N 8.7408454281 1.4416734139 1.1854584519 + N 9.8098427212 0.6490076967 1.3839002695 + C 10.3008169836 0.3933879681 0.1504713384 + O 0.2566085595 2.4866020492 3.9397981537 + N 1.1526656948 1.7543747384 3.2008141015 + H 0.6545076471 0.8136651234 2.8094629351 + H 10.3326835964 1.7928432438 4.1035673953 + H 1.5441777769 2.3953948020 2.3180259189 + H 2.0892372335 1.4324264737 3.8435589608 + O 3.8837670040 4.8919513736 1.2167556339 + N 3.7870529541 4.8667877682 2.5264803680 + N 2.7869990305 4.2124528633 3.1540095174 + N 2.9971128480 4.4107360187 4.4513896705 + N 4.1153258668 5.1980152102 4.6465149280 + C 4.5979400259 5.4646730228 3.4481194705 + O 5.9839006589 3.3872351034 0.7122171030 + N 5.7177593403 4.1267878215 12.9983735430 + H 5.2632772851 5.0965431626 12.6761760877 + H 5.1546297225 4.0248078842 0.8267639174 + H 6.0712471364 3.4830614077 12.1019291830 + H 7.8277217613 4.3582405998 0.5657302199 + O 6.6975299582 10.7523556921 2.0412076449 + N 6.8004315503 10.7315800271 0.7531849307 + N 7.7712907739 10.1015113344 0.1032305134 + N 6.4332143050 10.3062727398 11.8983530748 + N 5.3312304245 11.0794829226 11.6811985778 + C 4.8625684203 11.3510193550 12.8714030789 + O 10.0561466817 9.2775376848 2.5927763678 + N 9.1482193636 9.9968404561 3.3235821768 + H 9.6187985320 10.8897805200 3.7524928469 + H -0.0388202597 9.9990500192 2.4055383325 + H 8.7453660461 9.3261959832 4.1843961340 + H 8.1992094863 10.1968253046 2.7048265696 + O 6.4072718739 6.8645463892 5.3464741420 + N 6.5021762930 6.8851060324 3.9897969399 + N 7.4946802433 7.5299446722 3.3408621667 + N 7.2903576563 7.3523958072 2.0686060452 + N 6.1893051022 6.5591287657 1.9004746628 + C 5.6960370085 6.2836902464 3.0868822902 + O 9.7529437331 8.3386535248 5.8330381056 + N 8.8538339265 7.6294337593 6.6111387308 + H 9.2500946607 6.6537900297 6.9637067689 + H -0.2930773898 7.6987289178 5.7580101610 + H 8.4895622303 8.3368390915 7.4614984509 + H 7.9551388136 7.3084513888 6.0007985274 + O 3.0263308154 1.0197220964 10.9965169714 + N 2.9118107406 1.0135344727 12.3232745894 + N 1.9264459533 1.6550810498 12.9657358658 + N 3.3039451724 1.4525242943 1.1878510869 + N 4.3865601126 0.6712120977 1.3615460493 + C 4.8616101361 0.4096229718 0.1503933187 + O 5.6781492700 2.4854064267 3.9788644689 + N 6.5895435289 1.7418149302 3.1962914343 + H 6.1803288179 0.8147818781 2.7452637050 + H 4.8570684416 1.8312388916 4.0478193615 + H 6.9506945932 2.4241105888 2.3282209165 + H 7.5043650302 1.4289321571 3.8186839760 + O 8.7229612391 4.8541974721 7.7341719714 + N 8.6579629369 4.8523340303 9.0531204763 + N 7.6683943030 4.1991848990 9.7052969205 + N 7.8713839475 4.4153897019 10.9879581969 + N 8.9925760625 5.2103346534 11.1884972352 + C 9.4110898216 5.4774021356 9.9836231998 + O -0.0280152892 3.3640147537 7.2485450921 + N 0.8386189964 4.1440352924 6.4651637274 + H 0.4010570627 5.0906207060 6.1134042247 + H 10.0539776396 4.0423035920 7.4107912154 + H 1.2579061023 3.4454323855 5.6005926864 + H 1.8032633913 4.4531167489 7.0892641425 + O 0.6559474891 10.7319120916 8.5929240760 + N 0.7834820077 10.7383065082 7.2856619389 + N 1.7324193949 10.1041571721 6.5965825793 + N 1.5679061352 10.2974330921 5.3252218768 + N 0.4648990908 11.0662509699 5.1404361801 + C 0.0006933232 11.3604611089 6.3698639655 + O 4.0242936900 9.2727024905 9.0817097223 + N 3.1473082761 9.9981061888 9.8701491489 + H 3.5893961377 10.9281620346 10.2841362480 + H 4.8679068774 9.9006461961 8.9994621864 + H 2.7670333199 9.3105836042 10.7282196979 + H 2.2435269660 10.3569332044 9.2351185565 + O 0.3884997175 6.8847007738 11.8550667255 + N 0.5033277596 6.8761135854 10.5566849207 + N 1.4581508833 7.5152154381 9.8783714946 + N 1.2739385919 7.3212474844 8.6140951692 + N 0.1889109903 6.5276231412 8.4013572129 + C -0.3045825031 6.2608087778 9.6447761524 + O 3.7213637128 8.3754792073 12.3715944911 + N 4.0000959763 7.6127538394 0.0633238235 + H 4.5341097892 6.7127924889 0.4048882920 + H 4.5605652361 7.7320685278 12.2909238881 + H 3.6253772450 8.2802529532 0.9359790801 + H 1.8771752611 7.3197415219 12.5687883979 + O 9.0243525912 1.0151731771 4.4722253728 + N 8.9427132745 1.0265853334 5.7930280953 + N 7.9540697550 1.6597887011 6.4465988678 + N 8.1776282789 1.4570832505 7.7331405344 + N 9.2575939819 0.6714179382 7.9464497172 + C 9.7212158585 0.4046310187 6.6931724148 + O -0.3120115079 2.4868922685 10.5004535510 + N 0.5689501305 1.7331291266 9.7195058541 + H 0.0694387105 0.7973957913 9.3272138659 + H 9.6958280217 1.8310647871 10.6020922847 + H 0.9400167328 2.4093877417 8.8630153600 + H 1.4481437395 1.4208843199 10.3392034663 + O 3.3032803488 4.8601953126 7.7515338766 + N 3.2067331135 4.8556161993 9.0564343492 + N 2.2361683191 4.2333683301 9.6848989788 + N 2.4389821145 4.4290104836 10.9918802878 + N 3.5132284695 5.1873437252 11.1846019560 + C 3.9793453859 5.4524544029 9.9591075786 + O 5.3922199082 3.3736184532 7.2520035462 + N 6.2873994482 4.1075451198 6.4796784099 + H 5.8791338843 5.1009524910 6.0614994058 + H 4.5333533913 3.9987883437 7.3515297060 + H 6.6487539789 3.3851498694 5.6090335663 + H 7.2369004484 4.3501524777 7.0840336681 + O 6.1559365005 10.7403538073 8.6025328511 + N 6.2112204785 10.7513218088 7.2869951747 + N 7.1990366093 10.1005191056 6.6123784067 + N 6.9843296064 10.3110278363 5.3488077567 + N 5.8877991126 11.0759524779 5.1303785097 + C 5.4129674660 11.3335911324 6.3476959064 + O 9.4770280621 9.2628796018 9.1009629408 + N 8.5710154752 10.0074057685 9.8660704153 + H 8.9877574586 10.9697681391 10.2011228171 + H -0.6072416109 9.9275512641 8.9747320378 + H 8.2187875524 9.3152852677 10.7134163120 + H 7.5870430865 10.2741637111 9.3128917993 + O 5.8315810379 6.9142009046 11.8597636701 + N 5.9267831435 6.8769455579 10.5543923679 + N 6.9257029382 7.5430904743 9.8779299572 + N 6.6955950845 7.3053798732 8.6094509190 + N 5.6398442491 6.5491508857 8.4293094582 + C 5.1411613704 6.2891821376 9.6369476113 + O 9.1669487708 8.3657395235 12.3562047947 + N 9.4327907492 7.6261326264 0.0633611560 + H 9.8551115865 6.6850706625 0.4245962928 + H -0.8419775938 7.7062922739 12.2381293058 + H 9.0842682743 8.2878091910 0.9385797948 + H 7.3096045851 7.3229426250 12.5227528605 + O 3.5920661088 1.0133477793 4.4679075232 + N 3.4861758016 1.0221085651 5.7965426161 + N 2.5636195678 1.6458816004 6.4415636632 + N 2.7350309198 1.4400809257 7.7396240665 + N 3.8256565275 0.6767453296 7.9264803072 + C 4.2817327890 0.4024559902 6.7139185217 + O 5.1240243216 2.4978204435 10.4846980641 + N 5.9968730046 1.7481500528 9.7364203116 + H 5.5237039279 0.8092674440 9.3779974032 + H 4.2805608374 1.8492564967 10.5155807161 + H 6.2860393875 2.4414319196 8.8848659612 + H 6.9342921881 1.4668133764 10.3014027208 + 192 + i = 7, time = 3.500, E = -1435.5729821852 + O 9.3416525257 4.8556509232 1.2078956370 + N 9.2339756656 4.8537253813 2.5401371853 + N 8.2444558699 4.2036029501 3.1849066908 + N 8.4246979391 4.4054267669 4.4437493850 + N 9.5210921846 5.2145879569 4.6384865002 + C 10.0095481926 5.5031394556 3.4201933914 + O 0.5350910960 3.4119131978 0.6873725976 + N 0.2833241478 4.1315567528 13.0246840810 + H -0.1631553877 5.0989141809 12.5607489655 + H 10.5307679761 4.0653966209 0.8729547289 + H 0.6595317800 3.5161881282 12.0616324832 + H 2.4610659627 4.4354417700 0.5664482805 + O 1.2674373042 10.7210876821 2.0726809109 + N 1.3556765770 10.7477894909 0.7457013482 + N 2.3486680492 10.0930657202 0.0855201622 + N 0.9677393713 10.3104623885 11.8848873026 + N -0.1075989700 11.0753172454 11.7084430477 + C -0.6088191985 11.3470692669 12.8966855681 + O 4.6273368160 9.2688441341 2.5588597507 + N 3.6742512483 10.0049046558 3.3343328560 + H 4.0983572780 11.0132750624 3.6951578362 + H 5.5122559713 9.9781830478 2.5106704800 + H 3.3652650922 9.2663901832 4.2529124323 + H 2.7373584309 10.2913832501 2.6759656750 + O 0.9558308506 6.8790859251 5.3342885710 + N 1.0518056547 6.8856093873 4.0041163535 + N 2.0484568609 7.5532741279 3.3704269383 + N 1.8397452365 7.3369960738 2.0909619070 + N 0.7861930965 6.5649191757 1.8945866641 + C 0.2867121139 6.2626106967 3.0893877191 + O 4.3367028686 8.3717451478 5.8257811109 + N 3.4015106359 7.6028436372 6.5966132688 + H 3.8088037535 6.6303060300 6.9917672475 + H 5.1998333816 7.7276689098 5.7309468392 + H 3.0413860224 8.2895672879 7.5203480156 + H 2.3974167782 7.3440134454 5.9754483852 + O 8.4475059524 1.0072657196 10.9853423750 + N 8.3457119800 0.9889884489 12.3160886393 + N 7.3650748155 1.6472022372 12.9711535206 + N 8.7403914051 1.4398103698 1.1853405312 + N 9.8054564262 0.6451832331 1.3833739095 + C 10.3001993632 0.3909843862 0.1484502302 + O 0.2584895132 2.4880016903 3.9354454736 + N 1.1523834970 1.7563513529 3.2020563281 + H 0.6344251321 0.7934287083 2.7948441811 + H 10.3088942421 1.7754723173 4.1138253349 + H 1.5616695777 2.4228051091 2.2790889425 + H 2.1238385847 1.4177785332 3.8703046011 + O 3.8843018469 4.8960264399 1.2180527556 + N 3.7863133321 4.8665461212 2.5257258683 + N 2.7833274909 4.2115706637 3.1501716598 + N 2.9951302888 4.4085681137 4.4506974635 + N 4.1166517150 5.1964376862 4.6455233428 + C 4.6017484449 5.4634927983 3.4501241639 + O 5.9854923921 3.3850928026 0.7145376421 + N 5.7161206398 4.1248365210 12.9986234852 + H 5.2467569456 5.1249443264 12.6700600644 + H 5.1231647057 4.0372895530 0.8358606262 + H 6.0807352150 3.4560685961 12.0589674840 + H 7.8655866002 4.3608564608 0.5921211017 + O 6.6948040104 10.7534184643 2.0384908613 + N 6.7995585261 10.7294462752 0.7549698455 + N 7.7696393955 10.1020170637 0.1056111309 + N 6.4347807157 10.3068878738 11.8996553431 + N 5.3317734600 11.0788497935 11.6796185092 + C 4.8619146114 11.3518798317 12.8659385254 + O 10.0557146868 9.2777549506 2.5963106674 + N 9.1476087736 9.9929920015 3.3203201425 + H 9.6375930377 10.9117757270 3.7732782133 + H -0.0166369113 10.0216812620 2.3908345998 + H 8.7268453299 9.2939047299 4.2177418157 + H 8.1592498259 10.1967807166 2.6763255508 + O 6.4046310938 6.8606196125 5.3488478849 + N 6.5003690565 6.8848559629 3.9878512185 + N 7.4948971896 7.5290693669 3.3383913461 + N 7.2894070786 7.3557639225 2.0662517093 + N 6.1876111942 6.5608504581 1.9025060757 + C 5.6904029334 6.2837276594 3.0844360383 + O 9.7498484937 8.3360170552 5.8319335080 + N 8.8530843357 7.6317491736 6.6110219341 + H 9.2583828706 6.6231084301 6.9768299704 + H -0.2616739794 7.6815493487 5.7557155689 + H 8.4754498399 8.3714514179 7.4955209948 + H 7.9157637694 7.2931313331 5.9733016060 + O 3.0288089414 1.0214622583 10.9936792537 + N 2.9102882949 1.0144344964 12.3205462852 + N 1.9239991004 1.6546935447 12.9626924514 + N 3.3044335140 1.4525105735 1.1879564183 + N 4.3852324076 0.6710317514 1.3578764318 + C 4.8621118895 0.4096177790 0.1478799936 + O 5.6771452222 2.4864427377 3.9806600649 + N 6.5881541709 1.7427028316 3.1967856131 + H 6.1667289950 0.7885594762 2.7198849393 + H 4.8235715755 1.8157621025 4.0504897610 + H 6.9629783625 2.4556886827 2.2924934870 + H 7.5395882759 1.4130817618 3.8453962965 + O 8.7198629874 4.8521953206 7.7323322445 + N 8.6583643638 4.8495920913 9.0506118117 + N 7.6676845318 4.1959942161 9.7036546306 + N 7.8713268449 4.4138358143 10.9873906091 + N 8.9960324493 5.2107392864 11.1882923717 + C 9.4081791595 5.4789458353 9.9850259120 + O -0.0248026480 3.3584639866 7.2507432199 + N 0.8351007913 4.1442058975 6.4659356801 + H 0.3797868831 5.1221712272 6.1006569122 + H 10.0292058526 4.0546190474 7.4276541940 + H 1.2723529070 3.4182994996 5.5683612361 + H 1.8365923223 4.4682688947 7.1126158727 + O 0.6503204375 10.7295789606 8.5921875330 + N 0.7835216654 10.7372286148 7.2869577591 + N 1.7284630648 10.1048247562 6.5921793505 + N 1.5685286689 10.2967986419 5.3209115614 + N 0.4643455675 11.0637500329 5.1385766785 + C 0.0004461491 11.3626552965 6.3691113772 + O 4.0218703810 9.2720463037 9.0773174154 + N 3.1504607766 9.9950888944 9.8681634971 + H 3.6091545480 10.9515602009 10.3039791687 + H 4.9003832586 9.9120325233 8.9931375486 + H 2.7538336487 9.2766166297 10.7612142146 + H 2.2136480319 10.3761560892 9.2076878817 + O 0.3863973078 6.8841180555 11.8535192282 + N 0.5049135860 6.8740583700 10.5582009162 + N 1.4565499211 7.5122033991 9.8760507885 + N 1.2741090708 7.3195636101 8.6128190931 + N 0.1906382279 6.5239267677 8.3986713475 + C -0.3068426259 6.2569785801 9.6449255800 + O 3.7167093273 8.3787272590 12.3706280873 + N 4.0006405417 7.6126109245 0.0613174581 + H 4.5631625921 6.6881944869 0.4148275156 + H 4.5890458697 7.7227991726 12.2873194008 + H 3.6117356617 8.3074359532 0.9735476066 + H 1.8353260202 7.3044128686 12.5473370279 + O 9.0230003237 1.0162271417 4.4715103030 + N 8.9425600846 1.0294470564 5.7918400357 + N 7.9525382686 1.6601741878 6.4465985064 + N 8.1799685056 1.4578555628 7.7348377193 + N 9.2576575144 0.6713358498 7.9497726014 + C 9.7211467143 0.4039570168 6.6921877031 + O -0.3083138542 2.4880457051 10.4999112184 + N 0.5669914961 1.7320638538 9.7174866624 + H 0.0472430491 0.7742707165 9.3089237046 + H 9.6667511617 1.8214342022 10.6062611493 + H 0.9546938630 2.4391521664 8.8233988453 + H 1.4845511964 1.4008517514 10.3670570862 + O 3.3037190290 4.8591843554 7.7522745700 + N 3.2060616046 4.8536150487 9.0543427845 + N 2.2364756512 4.2353103690 9.6801488761 + N 2.4400743006 4.4294343072 10.9916166044 + N 3.5114934064 5.1844241957 11.1833878739 + C 3.9783957627 5.4502929816 9.9573961704 + O 5.3915004668 3.3694634942 7.2548766293 + N 6.2840514786 4.1023424235 6.4820378830 + H 5.8691626563 5.1242623093 6.0462216871 + H 4.4988767028 4.0050243107 7.3582343395 + H 6.6560440195 3.3479929382 5.5785205637 + H 7.2743846771 4.3514998074 7.1104342486 + O 6.1593932910 10.7394720342 8.6033351957 + N 6.2093374942 10.7520378114 7.2886089493 + N 7.1982860410 10.1011482121 6.6102542356 + N 6.9811495989 10.3123977479 5.3480055250 + N 5.8842402009 11.0747652541 5.1269459875 + C 5.4077372082 11.3315584477 6.3441140261 + O 9.4759609317 9.2604560876 9.0998335348 + N 8.5711692329 10.0056424858 9.8632441413 + H 9.0004627196 11.0014102819 10.2092355264 + H -0.5768718096 9.9455055974 8.9636750604 + H 8.2077473926 9.2805729872 10.7497781464 + H 7.5423435042 10.2817501816 9.2925596967 + O 5.8295347464 6.9185774027 11.8588530234 + N 5.9259523823 6.8755911188 10.5559232242 + N 6.9275478532 7.5441290294 9.8752934572 + N 6.6930774086 7.3016949577 8.6076454693 + N 5.6427240920 6.5488129274 8.4304974003 + C 5.1386809720 6.2893866913 9.6365312296 + O 9.1632426798 8.3670247650 12.3527059795 + N 9.4313765075 7.6280172478 0.0608026017 + H 9.8689006452 6.6543234617 0.4371015725 + H -0.8140600844 7.6963094918 12.2282651685 + H 9.0715995356 8.3183081879 0.9771846550 + H 7.2689726984 7.3112685778 12.4981028600 + O 3.5921969977 1.0141120967 4.4665415741 + N 3.4844551663 1.0238411537 5.7958226224 + N 2.5696625353 1.6445115956 6.4408227744 + N 2.7374496922 1.4381341380 7.7421901091 + N 3.8274860910 0.6773408538 7.9271829637 + C 4.2822445744 0.4012931566 6.7154729327 + O 5.1267435112 2.5010989129 10.4817010091 + N 5.9930456956 1.7495928500 9.7373527123 + H 5.5014262645 0.7836231664 9.3661417905 + H 4.2492304611 1.8403366113 10.5089643095 + H 6.2885009446 2.4787770219 8.8419522230 + H 6.9750031068 1.4553185354 10.3230482712 + 192 + i = 8, time = 4.000, E = -1435.3130378779 + O 9.3440074898 4.8539713442 1.2078978292 + N 9.2337935520 4.8516023444 2.5407235004 + N 8.2429009347 4.2011645198 3.1850239768 + N 8.4209994095 4.4030176431 4.4425922455 + N 9.5170942809 5.2157613331 4.6363951512 + C 10.0084453107 5.5072933727 3.4187195322 + O 0.5349280684 3.4135628891 0.6860470259 + N 0.2836130392 4.1314149241 13.0274983458 + H -0.1730197732 5.1168206649 12.5460755626 + H 10.5015628680 4.0777461532 0.8851971440 + H 0.6703415451 3.4969710406 12.0248709895 + H 2.4959566258 4.4453594817 0.5873315445 + O 1.2666575747 10.7174080804 2.0742771684 + N 1.3549881468 10.7476265571 0.7469656427 + N 2.3495396429 10.0923549906 0.0852897930 + N 0.9659699123 10.3113229092 11.8839914174 + N -0.1070934811 11.0742155716 11.7102343517 + C -0.6128168248 11.3467113193 12.8951812844 + O 4.6289056761 9.2684316643 2.5573147518 + N 3.6699596936 10.0027694752 3.3333198828 + H 4.1013797407 11.0364563760 3.7036618393 + H 5.5382245449 9.9885318079 2.5102889097 + H 3.3584666668 9.2396325495 4.2819069512 + H 2.6980707314 10.2979368165 2.6487822912 + O 0.9522875379 6.8775515523 5.3348598320 + N 1.0493059179 6.8854753129 4.0042522294 + N 2.0478895187 7.5554937357 3.3722969137 + N 1.8383927405 7.3381185541 2.0919876568 + N 0.7899208888 6.5667462939 1.8956587512 + C 0.2860777495 6.2595257008 3.0875132570 + O 4.3372765324 8.3736682054 5.8239752201 + N 3.3987223793 7.6016636497 6.5941350228 + H 3.8176938685 6.5978393065 7.0047047044 + H 5.2347488440 7.7150372059 5.7249671728 + H 3.0312976181 8.3104152197 7.5517733608 + H 2.3585781338 7.3365504435 5.9530576944 + O 8.4466274209 1.0071328741 10.9811636508 + N 8.3429820994 0.9863272148 12.3126350196 + N 7.3623381211 1.6456959904 12.9689552981 + N 8.7397241098 1.4379068955 1.1851884447 + N 9.8009799304 0.6413645454 1.3827344711 + C 10.2993939102 0.3885211437 0.1465465892 + O 0.2600206949 2.4892552052 3.9311731589 + N 1.1526085092 1.7579319943 3.2027649748 + H 0.6184219162 0.7795008563 2.7819946284 + H 10.2873020749 1.7618988416 4.1238886422 + H 1.5757438022 2.4449285676 2.2468563070 + H 2.1534886042 1.4050308245 3.8925877792 + O 3.8847668652 4.8999549438 1.2191752569 + N 3.7854497956 4.8662050582 2.5249847608 + N 2.7797448142 4.2107011147 3.1463992890 + N 2.9931906632 4.4064018989 4.4498743072 + N 4.1177271646 5.1946174750 4.6446017589 + C 4.6052582870 5.4621210010 3.4518612647 + O 5.9867732129 3.3830234984 0.7168987354 + N 5.7148471174 4.1230035957 12.9983729590 + H 5.2335251543 5.1468560350 12.6649393760 + H 5.0941919754 4.0470301573 0.8450475305 + H 6.0868345732 3.4343010190 12.0225500640 + H 7.8983814494 4.3626554676 0.6140101908 + O 6.6919729556 10.7542394936 2.0360501899 + N 6.7984344105 10.7272214683 0.7563446161 + N 7.7680235015 10.1022099265 0.1080454490 + N 6.4362342625 10.3072920683 11.9006131531 + N 5.3323215236 11.0779746165 11.6777034840 + C 4.8608562642 11.3526789481 12.8606742422 + O 10.0554505921 9.2779273592 2.5996316410 + N 9.1461766253 9.9890331101 3.3175045040 + H 9.6525226505 10.9287456996 3.7917956380 + H 0.0036385047 10.0400624053 2.3764219440 + H 8.7118652411 9.2668934178 4.2447115252 + H 8.1247028688 10.1969763504 2.6518839928 + O 6.4019468220 6.8565830125 5.3509950455 + N 6.4984979636 6.8844923332 3.9861138953 + N 7.4949908480 7.5281064838 3.3360627211 + N 7.2881891806 7.3588447597 2.0638546297 + N 6.1858120234 6.5624981868 1.9040985739 + C 5.6848539652 6.2837216489 3.0821198629 + O 9.7468549473 8.3331404022 5.8306350665 + N 8.8516098553 7.6336494888 6.6111488510 + H 9.2643983511 6.5987466377 6.9888950470 + H -0.2328194704 7.6670663264 5.7525193669 + H 8.4642661713 8.3995898406 7.5232218701 + H 7.8804073976 7.2801828129 5.9494336160 + O 3.0311354472 1.0232014441 10.9906061353 + N 2.9086892895 1.0153784481 12.3174836553 + N 1.9214896015 1.6543375919 12.9594816769 + N 3.3048223269 1.4524702566 1.1879554490 + N 4.3838642373 0.6708284487 1.3543514328 + C 4.8627757042 0.4094249120 0.1452888912 + O 5.6758411180 2.4872061703 3.9823578094 + N 6.5871427156 1.7434369239 3.1967996804 + H 6.1548810975 0.7680786590 2.6973372699 + H 4.7923445918 1.8032730942 4.0540619006 + H 6.9722658445 2.4817147312 2.2635889800 + H 7.5701106042 1.3993127956 3.8681147890 + O 8.7166911876 4.8501469323 7.7302820732 + N 8.6584238949 4.8467199960 9.0480270176 + N 7.6668731138 4.1927753213 9.7019125239 + N 7.8711835185 4.4122114101 10.9866803570 + N 8.9989888251 5.2108736555 11.1880469726 + C 9.4055073791 5.4805526426 9.9859102230 + O -0.0218247841 3.3531497431 7.2528992453 + N 0.8322197245 4.1443937305 6.4662982799 + H 0.3608143930 5.1475071585 6.0889309671 + H 10.0063449284 4.0632495811 7.4441157813 + H 1.2827974084 3.3974328573 5.5424466759 + H 1.8644129600 4.4813109334 7.1318995697 + O 0.6447959293 10.7270092131 8.5914253350 + N 0.7834090212 10.7360343896 7.2878648269 + N 1.7248244447 10.1050546051 6.5879640539 + N 1.5689454648 10.2960496981 5.3165253243 + N 0.4637019378 11.0611578496 5.1366175100 + C 0.0000357079 11.3646798147 6.3681445411 + O 4.0196613994 9.2713745266 9.0726933614 + N 3.1529783896 9.9921556429 9.8663985436 + H 3.6263483057 10.9688902067 10.3217197002 + H 4.9301688932 9.9204831649 8.9861118740 + H 2.7435743553 9.2482016559 10.7874583657 + H 2.1882240665 10.3923671466 9.1847534358 + O 0.3843131797 6.8833972706 11.8520105922 + N 0.5063093204 6.8717608228 10.5592068661 + N 1.4551520634 7.5092414288 9.8738183191 + N 1.2741629960 7.3176495923 8.6112689588 + N 0.1922582664 6.5200901733 8.3960255804 + C -0.3090353157 6.2530775347 9.6447453122 + O 3.7122183977 8.3816450410 12.3693420210 + N 4.0006603808 7.6121920785 0.0597456627 + H 4.5877672907 6.6688357207 0.4239864953 + H 4.6147869514 7.7167496075 12.2824123718 + H 3.6014693423 8.3287406529 1.0048919505 + H 1.7989500625 7.2903913582 12.5284732949 + O 9.0215134084 1.0173192635 4.4706432935 + N 8.9422043613 1.0322531770 5.7905802890 + N 7.9508662292 1.6605848679 6.4465423859 + N 8.1820899945 1.4586147946 7.7364331546 + N 9.2575501445 0.6712621706 7.9527205075 + C 9.7210989453 0.4031620351 6.6912672141 + O -0.3049499910 2.4889932229 10.4992728409 + N 0.5653993708 1.7307508979 9.7149536019 + H 0.0287006322 0.7575001885 9.2922943978 + H 9.6408747303 1.8151544705 10.6107956367 + H 0.9663373681 2.4631786979 8.7899455698 + H 1.5168465036 1.3826489266 10.3906485958 + O 3.3040803097 4.8581319220 7.7526665611 + N 3.2053305043 4.8515709900 9.0521175083 + N 2.2364817097 4.2369737272 9.6754207872 + N 2.4409548563 4.4296610088 10.9910688835 + N 3.5097826921 5.1814599164 11.1819836135 + C 3.9778617487 5.4483890198 9.9555948076 + O 5.3903765709 3.3654240968 7.2577190468 + N 6.2811608936 4.0972242385 6.4838257795 + H 5.8616976166 5.1405549803 6.0333301270 + H 4.4675535073 4.0086636960 7.3650478786 + H 6.6599920857 3.3172404307 5.5544603102 + H 7.3064859652 4.3517650852 7.1329986857 + O 6.1626504089 10.7383608747 8.6040935143 + N 6.2074300597 10.7524724693 7.2898722499 + N 7.1974000418 10.1015893915 6.6081611942 + N 6.9778933652 10.3135398253 5.3469408241 + N 5.8806009594 11.0733529964 5.1234622183 + C 5.4022729064 11.3294658442 6.3406796771 + O 9.4749006144 9.2580150065 9.0984607736 + N 8.5705948730 10.0038061320 9.8606592909 + H 9.0105147900 11.0267082119 10.2162697365 + H -0.5484153030 9.9603292098 8.9520590090 + H 8.1998731952 9.2517995712 10.7802488136 + H 7.5032203254 10.2875808448 9.2742193883 + O 5.8273809046 6.9228589594 11.8579239684 + N 5.9251372632 6.8742261725 10.5571027378 + N 6.9291796602 7.5449635927 9.8726343334 + N 6.6906953858 7.2980683622 8.6056712789 + N 5.6452566050 6.5482157546 8.4313880542 + C 5.1358466561 6.2892305893 9.6360955625 + O 9.1596283826 8.3679381757 12.3489029245 + N 9.4292848921 7.6295680206 0.0585938782 + H 9.8802509451 6.6291293040 0.4481404318 + H -0.7897178197 7.6894304406 12.2180999668 + H 9.0618247044 8.3431437225 1.0091473907 + H 7.2333212134 7.3015182148 12.4768793733 + O 3.5922004743 1.0149221722 4.4650583183 + N 3.4829940627 1.0253471974 5.7949615006 + N 2.5751808265 1.6434271688 6.4400896782 + N 2.7397995578 1.4362273369 7.7445660005 + N 3.8292569387 0.6778498234 7.9278142264 + C 4.2829224045 0.3999496743 6.7167158670 + O 5.1289564765 2.5042220308 10.4786740375 + N 5.9896410033 1.7508299595 9.7375692796 + H 5.4824723006 0.7638523272 9.3554582607 + H 4.2201223274 1.8350604892 10.5044003492 + H 6.2891279749 2.5096957165 8.8043721333 + H 7.0108236402 1.4454177979 10.3414860483 + 192 + i = 9, time = 4.500, E = -1435.0942317042 + O 9.3461389292 4.8521875627 1.2078252829 + N 9.2333921252 4.8494020489 2.5410976569 + N 8.2411522146 4.1985928421 3.1848269218 + N 8.4173093605 4.4006912635 4.4415110917 + N 9.5128933515 5.2168318678 4.6343138551 + C 10.0070293673 5.5111573336 3.4173305396 + O 0.5344554987 3.4151977428 0.6848459649 + N 0.2844287935 4.1315837602 13.0294557858 + H -0.1797574871 5.1277899371 12.5348743716 + H 10.4757385239 4.0874155305 0.8965749363 + H 0.6777133279 3.4820744038 11.9958927817 + H 2.5247650526 4.4534999630 0.6045937628 + O 1.2658014352 10.7135342175 2.0758615391 + N 1.3543332949 10.7471796428 0.7481753908 + N 2.3503032938 10.0914564379 0.0851938457 + N 0.9642699882 10.3119360096 11.8828480651 + N -0.1067015010 11.0729724013 11.7115265156 + C -0.6167260934 11.3460910476 12.8936841416 + O 4.6306192945 9.2681644214 2.5557593110 + N 3.6653139480 10.0005641905 3.3325531119 + H 4.1013814213 11.0519027079 3.7104340709 + H 5.5599703959 9.9945338727 2.5085748805 + H 3.3541664348 9.2193897907 4.3036611178 + H 2.6635462976 10.3020397806 2.6261878417 + O 0.9487840231 6.8758531137 5.3353898488 + N 1.0468934720 6.8852631531 4.0044150378 + N 2.0472207007 7.5575214565 3.3741875827 + N 1.8371666071 7.3392074486 2.0929517132 + N 0.7934700801 6.5683309734 1.8964919904 + C 0.2854272420 6.2564093267 3.0856975237 + O 4.3379173218 8.3751464582 5.8220785142 + N 3.3954276217 7.6002778527 6.5919287131 + H 3.8242113310 6.5719743963 7.0149793185 + H 5.2662467550 7.7048053879 5.7185612340 + H 3.0245377354 8.3253420926 7.5756424969 + H 2.3254219280 7.3303588955 5.9340771971 + O 8.4455872248 1.0070681854 10.9767657207 + N 8.3400523148 0.9837171598 12.3089485166 + N 7.3594599155 1.6441877340 12.9665176816 + N 8.7388278147 1.4359642371 1.1849801217 + N 9.7964196382 0.6375497921 1.3819606921 + C 10.2983462370 0.3860235476 0.1447646839 + O 0.2611595368 2.4903458197 3.9270010940 + N 1.1533514675 1.7590781834 3.2028927094 + H 0.6069409930 0.7725801985 2.7712598384 + H 10.2684951848 1.7525827407 4.1334798941 + H 1.5860548061 2.4613664153 2.2218808670 + H 2.1778554618 1.3943207645 3.9100138705 + O 3.8851618186 4.9037116800 1.2200977726 + N 3.7844583363 4.8657622538 2.5243017440 + N 2.7762713024 4.2098557919 3.1427059804 + N 2.9912995063 4.4042405170 4.4488949514 + N 4.1185370229 5.1925419593 4.6437489718 + C 4.6084026215 5.4605178488 3.4533074901 + O 5.9876891422 3.3810645156 0.7193036404 + N 5.7139417499 4.1213235018 12.9975879512 + H 5.2240225006 5.1613560469 12.6610969264 + H 5.0685981336 4.0535209483 0.8541458231 + H 6.0892572714 3.4181237132 11.9932468797 + H 7.9256213072 4.3636127763 0.6309242485 + O 6.6890326786 10.7548117680 2.0339229180 + N 6.7970337029 10.7249156823 0.7572369817 + N 7.7664414649 10.1020806930 0.1105280115 + N 6.4375670926 10.3074719173 11.9012210572 + N 5.3328719079 11.0768498582 11.6754450126 + C 4.8593982798 11.3533919126 12.8556361183 + O 10.0553808589 9.2780633000 2.6027094957 + N 9.1438943873 9.9850158865 3.3151792991 + H 9.6629923764 10.9396310404 3.8074807545 + H 0.0215277577 10.0537345760 2.3626273212 + H 8.7007173873 9.2455861673 4.2647597676 + H 8.0961614449 10.1973426330 2.6320443421 + O 6.3992188455 6.8524552235 5.3529026807 + N 6.4965552603 6.8840085612 3.9845616050 + N 7.4949436728 7.5270495956 3.3338854572 + N 7.2866841904 7.3616214036 2.0614348177 + N 6.1838925584 6.5640636007 1.9052208521 + C 5.6794444707 6.2837029679 3.0799497755 + O 9.7440082250 8.3299913557 5.8291293121 + N 8.8493654882 7.6350688813 6.6115284982 + H 9.2676758496 6.5817258895 6.9994549641 + H -0.2074250057 7.6558042081 5.7484806654 + H 8.4563221834 8.4208461324 7.5441495552 + H 7.8497835539 7.2698147589 5.9298638868 + O 3.0332945031 1.0249347975 10.9872759653 + N 2.9070190735 1.0163616410 12.3141109999 + N 1.9189236312 1.6540101078 12.9561030900 + N 3.3051041625 1.4524038026 1.1878191611 + N 4.3824642145 0.6705958676 1.3509742333 + C 4.8635729319 0.4090609878 0.1426108590 + O 5.6741852232 2.4876604714 3.9839537768 + N 6.5865162365 1.7439738307 3.1962981226 + H 6.1452347211 0.7543138879 2.6782220484 + H 4.7643056497 1.7943344823 4.0584740777 + H 6.9782225967 2.5017389544 2.2420167249 + H 7.5953937338 1.3878188815 3.8863079674 + O 8.7134467974 4.8480370158 7.7279993516 + N 8.6581219577 4.8437167587 9.0454137381 + N 7.6659659559 4.1895355762 9.7000751226 + N 7.8709493114 4.4105113672 10.9858037770 + N 9.0014121200 5.2107244551 11.1877515206 + C 9.4030594616 5.4822016047 9.9862322341 + O -0.0191320514 3.3481061941 7.2550152530 + N 0.8299633097 4.1446523430 6.4662201071 + H 0.3446905697 5.1655170639 6.0786799227 + H 9.9861314317 4.0676657621 7.4598173115 + H 1.2889826941 3.3831183967 5.5231971125 + H 1.8863727561 4.4921288564 7.1467639580 + O 0.6393717597 10.7241943929 8.5906461836 + N 0.7831234547 10.7347314455 7.2883106550 + N 1.7215225897 10.1048223385 6.5839521036 + N 1.5691365386 10.2951827715 5.3120819431 + N 0.4629498661 11.0584843354 5.1345636487 + C -0.0005159303 11.3664988040 6.3669519404 + O 4.0177160658 9.2707091195 9.0678247698 + N 3.1548419841 9.9893522156 9.8648814176 + H 3.6404643128 10.9792058345 10.3368087892 + H 4.9563892712 9.9255365795 8.9784808071 + H 2.7365767461 9.2257351339 10.8064880321 + H 2.1677448646 10.4053034151 9.1668518213 + O 0.3822481246 6.8825446046 11.8505620241 + N 0.5074920414 6.8692037887 10.5596271258 + N 1.4539645427 7.5063356513 9.8716824353 + N 1.2740895815 7.3154923953 8.6094464650 + N 0.1937540432 6.5161025322 8.3934388875 + C -0.3111146548 6.2491325353 9.6442151852 + O 3.7079358689 8.3841947951 12.3677192358 + N 4.0001518950 7.6114383633 0.0586451323 + H 4.6072172446 6.6557134117 0.4319773801 + H 4.6369483103 7.7143814069 12.2762339896 + H 3.5948624475 8.3437555736 1.0294421583 + H 1.7686116320 7.2778545662 12.5125951404 + O 9.0198882103 1.0184510083 4.4696056091 + N 8.9416404442 1.0349864911 5.7892932325 + N 7.9490589503 1.6610160327 6.4464351652 + N 8.1839738284 1.4593644164 7.7379054967 + N 9.2572682807 0.6711947466 7.9552511109 + C 9.7210389838 0.4022665886 6.6904121375 + O -0.3019533907 2.4897229735 10.4985367486 + N 0.5642134869 1.7291556994 9.7118921446 + H 0.0142344715 0.7478116695 9.2777154445 + H 9.6187556744 1.8124659598 10.6155946575 + H 0.9745813401 2.4810183056 8.7632159584 + H 1.5442782291 1.3665788055 10.4092256883 + O 3.3043615246 4.8570275362 7.7526698729 + N 3.2045487428 4.8494934720 9.0497997506 + N 2.2361653267 4.2383388810 9.6707277095 + N 2.4415999985 4.4296724561 10.9902021227 + N 3.5081123834 5.1784630422 11.1803695917 + C 3.9777384350 5.4467401700 9.9537003071 + O 5.3887970414 3.3615254923 7.2605291189 + N 6.2787541645 4.0922116727 6.4850271023 + H 5.8569523209 5.1491784935 6.0231874913 + H 4.4401551806 4.0093689892 7.3718645321 + H 6.6603785084 3.2932009387 5.5371665066 + H 7.3326244460 4.3508857287 7.1512265882 + O 6.1656926802 10.7370068255 8.6048200846 + N 6.2054955056 10.7526163119 7.2907156978 + N 7.1963596024 10.1018453838 6.6060989471 + N 6.9745602423 10.3144391510 5.3456123892 + N 5.8768700942 11.0717104192 5.1199425982 + C 5.3966032494 11.3272882467 6.3374111033 + O 9.4738879616 9.2555851120 9.0968213973 + N 8.5692718677 10.0019331465 9.8583516490 + H 9.0173889066 11.0445224312 10.2217909365 + H -0.5228036539 9.9713381523 8.9400791948 + H 8.1954446150 9.2294822563 10.8041925829 + H 7.4702651844 10.2915672028 9.2582134871 + O 5.8251130650 6.9270532145 11.8569980596 + N 5.9243326762 6.8728506044 10.5578642040 + N 6.9305724327 7.5455770062 9.8699506074 + N 6.6884768774 7.2945198667 8.6035409353 + N 5.6473931948 6.5473262557 8.4319699891 + C 5.1326771044 6.2887181375 9.6356470112 + O 9.1561184560 8.3684527676 12.3447820749 + N 9.4265148845 7.6307239767 0.0567844393 + H 9.8885773296 6.6106853248 0.4572026251 + H -0.7694757194 7.6858583236 12.2077457838 + H 9.0552598931 8.3618477670 1.0338379231 + H 7.2030051254 7.2937797494 12.4593932990 + O 3.5920665878 1.0157809581 4.4634435251 + N 3.4818352801 1.0265920017 5.7939867713 + N 2.5801251424 1.6426563553 6.4393823162 + N 2.7420728372 1.4343713100 7.7467218007 + N 3.8309726412 0.6782582836 7.9283600352 + C 4.2837429339 0.3984382560 6.7176221299 + O 5.1306001711 2.5071727133 10.4756202534 + N 5.9866925192 1.7518179479 9.7370098892 + H 5.4673619204 0.7508974130 9.3463562700 + H 4.1940419414 1.8338524639 10.5019727838 + H 6.2876192959 2.5335959794 8.7728002806 + H 7.0409772046 1.4372858139 10.3561778137 + 192 + i = 10, time = 5.000, E = -1434.9369656943 + O 9.3480401804 4.8502867868 1.2076703598 + N 9.2327661298 4.8471273479 2.5412787606 + N 8.2392113439 4.1958868227 3.1843004910 + N 8.4136347705 4.3984580284 4.4404977537 + N 9.5084880063 5.2178040085 4.6322416531 + C 10.0052478097 5.5146867369 3.4160299386 + O 0.5336586880 3.4168192008 0.6837781497 + N 0.2857625931 4.1320774700 13.0305252026 + H -0.1831493348 5.1313650643 12.5274295474 + H 10.4536358141 4.0942749729 0.9068989728 + H 0.6815072913 3.4716709316 11.9749738554 + H 2.5473306121 4.4598539666 0.6180621791 + O 1.2648666520 10.7094744673 2.0774336156 + N 1.3537120810 10.7464451342 0.7492915148 + N 2.3509435416 10.0903732506 0.0852351355 + N 0.9626495768 10.3122890278 11.8814654321 + N -0.1064426019 11.0715946152 11.7123013035 + C -0.6205001300 11.3451721280 12.8922022055 + O 4.6324748516 9.2680469756 2.5541960999 + N 3.6603187748 9.9983079952 3.3320271217 + H 4.0981411924 11.0590096368 3.7151989856 + H 5.5771203560 9.9961157257 2.5055430181 + H 3.3525291425 9.2057586417 4.3180365785 + H 2.6340993582 10.3036539071 2.6085217156 + O 0.9453215956 6.8739963020 5.3358850949 + N 1.0445691585 6.8849703302 4.0045729836 + N 2.0464356827 7.5593474323 3.3760983979 + N 1.8360840441 7.3402726254 2.0938687688 + N 0.7968145452 6.5696489840 1.8970779247 + C 0.2847968450 6.2532931167 3.0839505115 + O 4.3386462183 8.3761462319 5.8200872667 + N 3.3916491596 7.5986475476 6.5900103764 + H 3.8279745953 6.5535732752 7.0221993272 + H 5.2936741436 7.6972381393 5.7118129725 + H 3.0212519340 8.3341549633 7.5916630019 + H 2.2981713228 7.3254232673 5.9187305731 + O 8.4443770975 1.0070779534 10.9721413385 + N 8.3369193200 0.9811555380 12.3050546646 + N 7.3564442429 1.6426719088 12.9638376058 + N 8.7376884818 1.4339844808 1.1846961525 + N 9.7917840588 0.6337366993 1.3810357390 + C 10.2970054101 0.3835169810 0.1431068489 + O 0.2618829074 2.4912700259 3.9229457123 + N 1.1546042926 1.7597651162 3.2024130652 + H 0.6002395552 0.7730490381 2.7628780821 + H 10.2528376297 1.7477447901 4.1423473444 + H 1.5924134613 2.4719729465 2.2043807674 + H 2.1968319498 1.3857070567 3.9223888409 + O 3.8854878098 4.9072760866 1.2207998444 + N 3.7833362995 4.8652169896 2.5237145922 + N 2.7729244169 4.2090454432 3.1391041122 + N 2.9894613973 4.4020873704 4.4477391709 + N 4.1190694512 5.1902016831 4.6429644353 + C 4.6111214637 5.4586486547 3.4544446130 + O 5.9882094934 3.3792385461 0.7217507150 + N 5.7133915138 4.1198187028 12.9962535009 + H 5.2184981225 5.1678902508 12.6587169783 + H 5.0469431832 4.0565320341 0.8630019077 + H 6.0878549962 3.4076488314 11.9712862137 + H 7.9470838694 4.3637500619 0.6426170111 + O 6.6859818439 10.7551322393 2.0321388376 + N 6.7953351423 10.7225407201 0.7575900456 + N 7.7648924933 10.1016243603 0.1130510214 + N 6.4387727334 10.3074181162 11.9014765428 + N 5.3334229935 11.0754718030 11.6728403325 + C 4.8575529606 11.3539944909 12.8508417739 + O 10.0555179775 9.2781616478 2.6055207694 + N 9.1407572530 9.9809785042 3.3133694340 + H 9.6686534488 10.9437992718 3.8199544579 + H 0.0367423263 10.0624779010 2.3497512329 + H 8.6935460734 9.2301567697 4.2776551160 + H 8.0739010805 10.1978498874 2.6171010930 + O 6.3964471761 6.8482542415 5.3545595807 + N 6.4945354056 6.8834002738 3.9831732623 + N 7.4947416962 7.5258951854 3.3318667922 + N 7.2848763156 7.3640809852 2.0590116605 + N 6.1818394799 6.5655398945 1.9058478396 + C 5.6742259141 6.2837015568 3.0779378201 + O 9.7413326244 8.3265550261 5.8274078181 + N 8.8463356411 7.6359664147 6.6121600983 + H 9.2679372811 6.5726680164 7.0081917228 + H -0.1860854943 7.6480186778 5.7436618967 + H 8.4518043155 8.4350662825 7.5581510342 + H 7.8242507646 7.2621024247 5.9149749851 + O 3.0352734271 1.0266581496 10.9836732891 + N 2.9052846137 1.0173785175 12.3104524854 + N 1.9163084079 1.6537085540 12.9525575906 + N 3.3052721731 1.4523118887 1.1875220468 + N 4.3810423690 0.6703276660 1.3477473032 + C 4.8644711395 0.4085462317 0.1398391521 + O 5.6721503321 2.4877872896 3.9854435692 + N 6.5862623235 1.7442886679 3.1952650241 + H 6.1380583677 0.7478410879 2.6629565057 + H 4.7400540925 1.7892189932 4.0636567747 + H 6.9806520398 2.5155657128 2.2279718375 + H 7.6152049253 1.3786885622 3.8996930575 + O 8.7101316654 4.8458516806 7.7254679691 + N 8.6574442353 4.8405841365 9.0428156698 + N 7.6649695193 4.1862820050 9.6981488949 + N 7.8706218046 4.4087323719 10.9847415120 + N 9.0032771844 5.2102822093 11.1873953200 + C 9.4008167253 5.4838697351 9.9859598582 + O -0.0167538546 3.3433452689 7.2570894218 + N 0.8283071910 4.1450135682 6.4656862786 + H 0.3317544111 5.1755297939 6.0702154090 + H 9.9690332738 4.0676151962 7.4744380037 + H 1.2907788563 3.3754431065 5.5107338499 + H 1.9023443000 4.5006817891 7.1570344891 + O 0.6340443971 10.7211293797 8.5898549814 + N 0.7826484565 10.7333284271 7.2882349252 + N 1.7185734401 10.1041094143 6.5801561718 + N 1.5690856836 10.2941962887 5.3076001608 + N 0.4620723636 11.0557421661 5.1324185063 + C -0.0011855045 11.3680795920 6.3655249619 + O 4.0160620465 9.2700600411 9.0627053430 + N 3.1560520819 9.9867082198 9.8636234344 + H 3.6511876094 10.9819468669 10.3488517449 + H 4.9784933290 9.9270017533 8.9703371117 + H 2.7330240393 9.2093640297 10.8181445777 + H 2.1524495977 10.4148183703 9.1542900796 + O 0.3802043342 6.8815673186 11.8491894376 + N 0.5084434031 6.8663751396 10.5594009540 + N 1.4529924761 7.5034917118 9.8696486035 + N 1.2738809591 7.3130826094 8.6073562567 + N 0.1951107033 6.5119562992 8.3909272061 + C -0.3130362652 6.2451708866 9.6433189158 + O 3.7038869588 8.3863581541 12.3657484661 + N 3.9991296259 7.6103126467 0.0580340897 + H 4.6210762648 6.6494217332 0.4385365171 + H 4.6549796308 7.7158942909 12.2688301976 + H 3.5920596067 8.3523287571 1.0469419818 + H 1.7445407197 7.2668887404 12.4998920884 + O 9.0181229180 1.0196229881 4.4683832388 + N 8.9408655815 1.0376304403 5.7880196024 + N 7.9471229809 1.6614641856 6.4462825641 + N 8.1856041932 1.4601073390 7.7392371117 + N 9.2568107555 0.6711316601 7.9573276856 + C 9.7209336950 0.4012927794 6.6896235597 + O -0.2993417531 2.4902330850 10.4977008767 + N 0.5634453265 1.7272572370 9.7082992333 + H 0.0040849762 0.7456232765 9.2654689301 + H 9.6007548870 1.8134330532 10.6205514959 + H 0.9792088924 2.4924985622 8.7434342689 + H 1.5665067570 1.3528005724 10.4223753212 + O 3.3045609612 4.8558624250 7.7522513154 + N 3.2037268165 4.8473935106 9.0474276091 + N 2.2355092103 4.2393899467 9.6660823636 + N 2.4419889559 4.4294537841 10.9889871612 + N 3.5064991307 5.1754468019 11.1785300069 + C 3.9780134822 5.4453391858 9.9517117397 + O 5.3867327418 3.3577794023 7.2633036953 + N 6.2768354566 4.0873155080 6.4856371712 + H 5.8550117542 5.1497475905 6.0160551191 + H 4.4171673455 4.0070249428 7.3785933140 + H 6.6570912412 3.2759725245 5.5267109761 + H 7.3525481459 4.3488712641 7.1648561589 + O 6.1685084652 10.7353986145 8.6055235919 + N 6.2035329152 10.7524635437 7.2910814875 + N 7.1951489052 10.1019215397 6.6040666444 + N 6.9711522407 10.3150842659 5.3440207905 + N 5.8730372857 11.0698363114 5.1164022433 + C 5.3907618451 11.3250016627 6.3343231696 + O 9.4729419084 9.2531794144 9.0948995979 + N 8.5672041286 10.0000473983 9.8563365915 + H 9.0207701701 11.0541359844 10.2254959893 + H -0.5006174769 9.9781768029 8.9279030699 + H 8.1945945926 9.2138417786 10.8213252827 + H 7.4437633626 10.2937010579 9.2447087287 + O 5.8227286029 6.9311630229 11.8560940093 + N 5.9235343990 6.8714650588 10.5581519754 + N 6.9317045678 7.5459556256 9.8672408642 + N 6.6864491410 7.2910686510 8.6012680509 + N 5.6490890939 6.5461147185 8.4322344900 + C 5.1291987061 6.2878598764 9.6351901972 + O 9.1527152079 8.3685542387 12.3403371909 + N 9.4230826747 7.6314463666 0.0554002533 + H 9.8935194139 6.5997317453 0.4639383469 + H -0.7536653235 7.6856335758 12.1973131019 + H 9.0520750172 8.3742346652 1.0509777949 + H 7.1781352290 7.2880675501 12.4457739577 + O 3.5917871019 1.0166904310 4.4616871441 + N 3.4810161060 1.0275454915 5.7929228119 + N 2.5844507401 1.6422242291 6.4387186286 + N 2.7442631673 1.4325760818 7.7486320542 + N 3.8326372643 0.6785533182 7.9288075313 + C 4.2846802289 0.3967744439 6.7181737844 + O 5.1316355806 2.5099479821 10.4725418117 + N 5.9842076329 1.7525236735 9.7356407797 + H 5.4564054295 0.7453325123 9.3391263182 + H 4.1715264136 1.8368726531 10.5017184628 + H 6.2838065975 2.5502621123 8.7474938229 + H 7.0650887539 1.4309807116 10.3668526956 diff --git a/tests/test_dpdata/v7.1/aimd_npt_f/cp2k.err b/tests/test_dpdata/v7.1/aimd_npt_f/cp2k.err new file mode 100644 index 0000000..e69de29 diff --git a/tests/test_dpdata/v7.1/aimd_npt_f/cp2k.inp b/tests/test_dpdata/v7.1/aimd_npt_f/cp2k.inp new file mode 100644 index 0000000..704dbe6 --- /dev/null +++ b/tests/test_dpdata/v7.1/aimd_npt_f/cp2k.inp @@ -0,0 +1,337 @@ +#Generated by Multiwfn +&GLOBAL + PROJECT cp2k + PRINT_LEVEL medium + RUN_TYPE MD +&END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &PRINT + &FORCES ON + &END FORCES + &END PRINT + &SUBSYS + &CELL + A 10.88160000 0.00000000 0.00000000 + B 0.00000000 11.75140000 0.00000000 + C -1.15989082 0.00000000 13.07103802 + PERIODIC XYZ #Direction(s) of applied PBC (geometry aspect) + &END CELL + &COORD + O 9.32016984 4.86613723 1.20697965 + N 9.23008568 4.86648977 2.52872302 + N 8.25029310 4.21734243 3.17756934 + N 8.45036185 4.42369702 4.45460976 + N 9.54422895 5.20351992 4.65394309 + C 10.01388987 5.47039421 3.43245459 + O 0.53435031 3.39662466 0.69825485 + N 0.28761838 4.13813800 12.99457245 + H -0.07617959 4.92148632 12.69197792 + H 10.72437381 3.97549862 0.79079780 + H 0.56392712 3.64293400 12.34559541 + H 2.16756738 4.34919314 0.40520218 + O 1.27145745 10.74183723 2.06077985 + N 1.36154161 10.74218977 0.73903649 + N 2.34133419 10.09304243 0.09019016 + N 0.98137462 10.29939702 11.88418777 + N -0.11249248 11.07921992 11.68485444 + C -0.58215340 11.34609421 12.90634295 + O 4.61647698 9.27232466 2.56950465 + N 3.70331809 10.01383800 3.34422508 + H 4.06711606 10.79718632 3.64681961 + H 5.30805349 9.85119862 2.47696171 + H 3.42700935 9.51863400 3.99320212 + H 2.98325991 10.22489314 2.86255733 + O 0.98148475 6.88526277 5.32853936 + N 1.07156891 6.88491023 4.00679600 + N 2.05136149 7.53405757 3.35794967 + N 1.85129274 7.32770298 2.08090925 + N 0.75742564 6.54788008 1.88157592 + C 0.28776472 6.28100579 3.10306443 + O 4.32650428 8.35477534 5.83726416 + N 3.41334539 7.61326200 6.61198458 + H 3.77714335 6.82991368 6.91457911 + H 5.01808078 7.77590138 5.74472121 + H 3.13703665 8.10846600 7.26096162 + H 2.69328720 7.40220686 6.13031683 + O 8.45025172 1.00956277 11.01025817 + N 8.36016756 1.00921023 12.33200153 + N 7.38037498 1.65835757 12.98084786 + N 8.74033455 1.45200298 1.18685025 + N 9.83420166 0.67218008 1.38618358 + C 10.30386258 0.40530579 0.16469508 + O 0.24437761 2.47907534 3.96601436 + N 1.15753650 1.73756200 3.19129393 + H 0.79373853 0.95421368 2.88869940 + H 10.43440110 1.90020138 4.05855731 + H 1.43384523 2.23276600 2.54231690 + H 1.87759468 1.52650686 3.67296168 + O 3.87936984 4.86613723 1.20697965 + N 3.78928568 4.86648977 2.52872302 + N 2.80949310 4.21734243 3.17756934 + N 3.00956185 4.42369702 4.45460976 + N 4.10342895 5.20351992 4.65394309 + C 4.57308987 5.47039421 3.43245459 + O 5.97515031 3.39662466 0.69825485 + N 5.72841838 4.13813800 12.99457245 + H 5.36462041 4.92148632 12.69197792 + H 5.28357381 3.97549862 0.79079780 + H 6.00472712 3.64293400 12.34559541 + H 7.60836738 4.34919314 0.40520218 + O 6.71225745 10.74183723 2.06077985 + N 6.80234161 10.74218977 0.73903649 + N 7.78213419 10.09304243 0.09019016 + N 6.42217462 10.29939702 11.88418777 + N 5.32830752 11.07921992 11.68485444 + C 4.85864660 11.34609421 12.90634295 + O 10.05727698 9.27232466 2.56950465 + N 9.14411809 10.01383800 3.34422508 + H 9.50791606 10.79718632 3.64681961 + H -0.13274651 9.85119862 2.47696171 + H 8.86780935 9.51863400 3.99320212 + H 8.42405991 10.22489314 2.86255733 + O 6.42228475 6.88526277 5.32853936 + N 6.51236891 6.88491023 4.00679600 + N 7.49216149 7.53405757 3.35794967 + N 7.29209274 7.32770298 2.08090925 + N 6.19822564 6.54788008 1.88157592 + C 5.72856472 6.28100579 3.10306443 + O 9.76730428 8.35477534 5.83726416 + N 8.85414539 7.61326200 6.61198458 + H 9.21794335 6.82991368 6.91457911 + H -0.42271922 7.77590138 5.74472121 + H 8.57783665 8.10846600 7.26096162 + H 8.13408720 7.40220686 6.13031683 + O 3.00945172 1.00956277 11.01025817 + N 2.91936756 1.00921023 12.33200153 + N 1.93957498 1.65835757 12.98084786 + N 3.29953455 1.45200298 1.18685025 + N 4.39340166 0.67218008 1.38618358 + C 4.86306258 0.40530579 0.16469508 + O 5.68517761 2.47907534 3.96601436 + N 6.59833650 1.73756200 3.19129393 + H 6.23453853 0.95421368 2.88869940 + H 4.99360110 1.90020138 4.05855731 + H 6.87464523 2.23276600 2.54231690 + H 7.31839468 1.52650686 3.67296168 + O 8.74022443 4.86613723 7.74249866 + N 8.65014027 4.86648977 9.06424203 + N 7.67034769 4.21734243 9.71308836 + N 7.87041644 4.42369702 10.99012877 + N 8.96428354 5.20351992 11.18946210 + C 9.43394446 5.47039421 9.96797360 + O -0.04559510 3.39662466 7.23377386 + N 0.86756379 4.13813800 6.45905344 + H 0.50376582 4.92148632 6.15645891 + H 10.14442839 3.97549862 7.32631681 + H 1.14387253 3.64293400 5.81007640 + H 1.58762197 4.34919314 6.94072119 + O 0.69151204 10.74183723 8.59629887 + N 0.78159620 10.74218977 7.27455550 + N 1.76138878 10.09304243 6.62570917 + N 1.56132004 10.29939702 5.34866876 + N 0.46745293 11.07921992 5.14933543 + C -0.00220799 11.34609421 6.37082393 + O 4.03653157 9.27232466 9.10502367 + N 3.12337268 10.01383800 9.87974409 + H 3.48717065 10.79718632 10.18233862 + H 4.72810808 9.85119862 9.01248072 + H 2.84706394 9.51863400 10.52872113 + H 2.40331450 10.22489314 9.39807634 + O 0.40155093 6.88526277 11.86392766 + N 0.49162350 6.88491023 10.54231501 + N 1.47141608 7.53405757 9.89346868 + N 1.27134733 7.32770298 8.61642827 + N 0.17748022 6.54788008 8.41709494 + C -0.29218069 6.28100579 9.63858344 + O 3.74655886 8.35477534 12.37278317 + N 3.99329080 7.61326200 0.07646557 + H 4.35708877 6.82991368 0.37906010 + H 4.43813537 7.77590138 12.28024022 + H 3.71698206 8.10846600 0.72544261 + H 2.11334179 7.40220686 12.66583585 + O 9.03019714 1.00956277 4.47473916 + N 8.94011298 1.00921023 5.79648252 + N 7.96032040 1.65835757 6.44532885 + N 8.16038914 1.45200298 7.72236926 + N 9.25425625 0.67218008 7.92170259 + C 9.72391716 0.40530579 6.70021409 + O -0.33556781 2.47907534 10.50153337 + N 0.57759108 1.73756200 9.72681295 + H 0.21379312 0.95421368 9.42421842 + H 9.85445569 1.90020138 10.59407632 + H 0.85389982 2.23276600 9.07783591 + H 1.29764927 1.52650686 10.20848070 + O 3.29942443 4.86613723 7.74249866 + N 3.20934027 4.86648977 9.06424203 + N 2.22954769 4.21734243 9.71308836 + N 2.42961644 4.42369702 10.99012877 + N 3.52348354 5.20351992 11.18946210 + C 3.99314446 5.47039421 9.96797360 + O 5.39520490 3.39662466 7.23377386 + N 6.30836379 4.13813800 6.45905344 + H 5.94456582 4.92148632 6.15645891 + H 4.70362839 3.97549862 7.32631681 + H 6.58467253 3.64293400 5.81007640 + H 7.02842197 4.34919314 6.94072119 + O 6.13231204 10.74183723 8.59629887 + N 6.22239620 10.74218977 7.27455550 + N 7.20218878 10.09304243 6.62570917 + N 7.00212004 10.29939702 5.34866876 + N 5.90825293 11.07921992 5.14933543 + C 5.43859201 11.34609421 6.37082393 + O 9.47733157 9.27232466 9.10502367 + N 8.56417268 10.01383800 9.87974409 + H 8.92797065 10.79718632 10.18233862 + H -0.71269192 9.85119862 9.01248072 + H 8.28786394 9.51863400 10.52872113 + H 7.84411450 10.22489314 9.39807634 + O 5.84235093 6.88526277 11.86392766 + N 5.93242350 6.88491023 10.54231501 + N 6.91221608 7.53405757 9.89346868 + N 6.71214733 7.32770298 8.61642827 + N 5.61828022 6.54788008 8.41709494 + C 5.14861931 6.28100579 9.63858344 + O 9.18735886 8.35477534 12.37278317 + N 9.43409080 7.61326200 0.07646557 + H 9.79788877 6.82991368 0.37906010 + H -1.00266463 7.77590138 12.28024022 + H 9.15778206 8.10846600 0.72544261 + H 7.55414179 7.40220686 12.66583585 + O 3.58939714 1.00956277 4.47473916 + N 3.49931298 1.00921023 5.79648252 + N 2.51952040 1.65835757 6.44532885 + N 2.71958914 1.45200298 7.72236926 + N 3.81345625 0.67218008 7.92170259 + C 4.28311716 0.40530579 6.70021409 + O 5.10523219 2.47907534 10.50153337 + N 6.01839108 1.73756200 9.72681295 + H 5.65459312 0.95421368 9.42421842 + H 4.41365569 1.90020138 10.59407632 + H 6.29469982 2.23276600 9.07783591 + H 6.73844927 1.52650686 10.20848070 + &END COORD +# &VELOCITY #You can set initial atomic velocities in this section +# &END VELOCITY + &KIND O + ELEMENT O + BASIS_SET DZVP-MOLOPT-SR-GTH-q6 + POTENTIAL GTH-PBE + &END KIND + &KIND N + ELEMENT N + BASIS_SET DZVP-MOLOPT-SR-GTH-q5 + POTENTIAL GTH-PBE + &END KIND + &KIND C + ELEMENT C + BASIS_SET DZVP-MOLOPT-SR-GTH-q4 + POTENTIAL GTH-PBE + &END KIND + &KIND H + ELEMENT H + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE + &END KIND + &END SUBSYS + + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL +# WFN_RESTART_FILE_NAME TKX-50(298K)-212-RESTART.wfn + CHARGE 0 #Net charge + MULTIPLICITY 1 #Spin multiplicity + &QS + EPS_DEFAULT 1.0E-10 #Set all EPS_xxx to values such that the energy will be correct up to this value + EXTRAPOLATION ASPC #Extrapolation for wavefunction during e.g. MD. ASPC is default, PS can also be used + EXTRAPOLATION_ORDER 3 #Order for PS or ASPC extrapolation. 3 is default + &END QS + &POISSON + PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics + PSOLVER PERIODIC #The way to solve Poisson equation + &END POISSON + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &VDW_POTENTIAL + POTENTIAL_TYPE PAIR_POTENTIAL + &PAIR_POTENTIAL + PARAMETER_FILE_NAME dftd3.dat + TYPE DFTD3(BJ) + REFERENCE_FUNCTIONAL PBE + &END PAIR_POTENTIAL + &END VDW_POTENTIAL + &END XC + &MGRID + CUTOFF 300 + REL_CUTOFF 40 + &END MGRID + &SCF + MAX_SCF 200 #Maximum number of steps of inner SCF + EPS_SCF 1.0E-05 #Convergence threshold of density matrix of inner SCF +# SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess + &OT + PRECONDITIONER FULL_ALL #Usually best but expensive for large system. Cheaper: FULL_SINGLE_INVERSE and FULL_KINETIC + MINIMIZER DIIS #CG is worth to consider in difficult cases + LINESEARCH 2PNT #1D line search algorithm for CG. 2PNT is default, 3PNT is better but more costly. GOLD is best but very expensive + ALGORITHM STRICT #Algorithm of OT. Can be STRICT (default) or IRAC + &END OT + &PRINT + &RESTART OFF #Do not generate wfn file to suppress meaningless I/O cost + &END RESTART + &END PRINT + &END SCF + &END DFT + STRESS_TENSOR ANALYTICAL #Compute full stress tensor analytically +&END FORCE_EVAL + +&MOTION + &MD + ENSEMBLE NPT_F + STEPS 10 #Number of steps to run + TIMESTEP 0.5 #Step size in fs. Decrease it properly for high temperature simulation + TEMPERATURE 298.15 #Initial and maintained temperature (K) +# COMVEL_TOL 0 #Uncomment this can remove translation motion of center-of-mass every step + &THERMOSTAT + TYPE NOSE + &END THERMOSTAT + &BAROSTAT + PRESSURE 300000 #Initial and maintained pressure (bar) + TIMECON 1000 #Barostat time constant (fs) + &END BAROSTAT + &PRINT + &PROGRAM_RUN_INFO + &EACH + MD 1 #Output frequency of MD information, 0 means never + &END EACH + &END PROGRAM_RUN_INFO + &END PRINT + &END MD + &PRINT + &FORCES + &EACH + MD 1 + &END EACH + &END FORCES + &CELL + &EACH + MD 1 + &END EACH + &END CELL + &TRAJECTORY + &EACH + MD 1 #Output frequency of coordinate + &END EACH + FORMAT xyz + &END TRAJECTORY + &RESTART + BACKUP_COPIES 0 #Maximum number of backing up restart file, 0 means never + &EACH + MD 1 #Frequency of updating last restart file + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &END PRINT +&END MOTION diff --git a/tests/test_dpdata/v7.1/aimd_npt_f/deepmd/set.000/box.npy b/tests/test_dpdata/v7.1/aimd_npt_f/deepmd/set.000/box.npy new file mode 100644 index 0000000..d74a270 Binary files /dev/null and b/tests/test_dpdata/v7.1/aimd_npt_f/deepmd/set.000/box.npy differ diff --git a/tests/test_dpdata/v7.1/aimd_npt_f/deepmd/set.000/coord.npy b/tests/test_dpdata/v7.1/aimd_npt_f/deepmd/set.000/coord.npy new file mode 100644 index 0000000..35bad9a Binary files /dev/null and b/tests/test_dpdata/v7.1/aimd_npt_f/deepmd/set.000/coord.npy differ diff --git a/tests/test_dpdata/v7.1/aimd_npt_f/deepmd/set.000/energy.npy b/tests/test_dpdata/v7.1/aimd_npt_f/deepmd/set.000/energy.npy new file mode 100644 index 0000000..f3c71a8 Binary files /dev/null and b/tests/test_dpdata/v7.1/aimd_npt_f/deepmd/set.000/energy.npy differ diff --git a/tests/test_dpdata/v7.1/aimd_npt_f/deepmd/set.000/force.npy b/tests/test_dpdata/v7.1/aimd_npt_f/deepmd/set.000/force.npy new file mode 100644 index 0000000..3864848 Binary files /dev/null and b/tests/test_dpdata/v7.1/aimd_npt_f/deepmd/set.000/force.npy differ diff --git a/tests/test_dpdata/v7.1/aimd_npt_f/deepmd/type.raw b/tests/test_dpdata/v7.1/aimd_npt_f/deepmd/type.raw new file mode 100644 index 0000000..f77380f --- /dev/null +++ b/tests/test_dpdata/v7.1/aimd_npt_f/deepmd/type.raw @@ -0,0 +1,192 @@ +0 +1 +1 +1 +1 +2 +0 +1 +3 +3 +3 +3 +0 +1 +1 +1 +1 +2 +0 +1 +3 +3 +3 +3 +0 +1 +1 +1 +1 +2 +0 +1 +3 +3 +3 +3 +0 +1 +1 +1 +1 +2 +0 +1 +3 +3 +3 +3 +0 +1 +1 +1 +1 +2 +0 +1 +3 +3 +3 +3 +0 +1 +1 +1 +1 +2 +0 +1 +3 +3 +3 +3 +0 +1 +1 +1 +1 +2 +0 +1 +3 +3 +3 +3 +0 +1 +1 +1 +1 +2 +0 +1 +3 +3 +3 +3 +0 +1 +1 +1 +1 +2 +0 +1 +3 +3 +3 +3 +0 +1 +1 +1 +1 +2 +0 +1 +3 +3 +3 +3 +0 +1 +1 +1 +1 +2 +0 +1 +3 +3 +3 +3 +0 +1 +1 +1 +1 +2 +0 +1 +3 +3 +3 +3 +0 +1 +1 +1 +1 +2 +0 +1 +3 +3 +3 +3 +0 +1 +1 +1 +1 +2 +0 +1 +3 +3 +3 +3 +0 +1 +1 +1 +1 +2 +0 +1 +3 +3 +3 +3 +0 +1 +1 +1 +1 +2 +0 +1 +3 +3 +3 +3 diff --git a/tests/test_dpdata/v7.1/aimd_npt_f/deepmd/type_map.raw b/tests/test_dpdata/v7.1/aimd_npt_f/deepmd/type_map.raw new file mode 100644 index 0000000..410b55c --- /dev/null +++ b/tests/test_dpdata/v7.1/aimd_npt_f/deepmd/type_map.raw @@ -0,0 +1,4 @@ +O +N +C +H diff --git a/tests/test_dpdata/v7.1/aimd_npt_f/output b/tests/test_dpdata/v7.1/aimd_npt_f/output new file mode 100644 index 0000000..671f435 --- /dev/null +++ b/tests/test_dpdata/v7.1/aimd_npt_f/output @@ -0,0 +1,10195 @@ + DBCSR| CPU Multiplication driver XSMM + DBCSR| Multrec recursion limit 512 + DBCSR| Multiplication stack size 1000 + DBCSR| Maximum elements for images UNLIMITED + DBCSR| Multiplicative factor virtual images 1 + DBCSR| Use multiplication densification T + DBCSR| Multiplication size stacks 3 + DBCSR| Number of 3D layers SINGLE + DBCSR| Use MPI memory allocation T + DBCSR| Use RMA algorithm F + DBCSR| Use Communication thread T + DBCSR| Communication thread load 87 + + + **** **** ****** ** PROGRAM STARTED AT 2023-12-25 07:23:46.111 + ***** ** *** *** ** PROGRAM STARTED ON stonehpc + ** **** ****** PROGRAM STARTED BY stonehpc + ***** ** ** ** ** PROGRAM PROCESS ID 16462 + **** ** ******* ** PROGRAM STARTED IN /home/stonehpc/TKX-50-AIMD + + CP2K| version string: CP2K version 7.1 + CP2K| source code revision number: git:e635599 + CP2K| cp2kflags: libint fftw3 libxc pexsi elpa parallel mpi3 scalapack quip smm + CP2K| _dnn smm xsmm plumed2 spglib + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Fri Jun 16 08:15:57 UTC 2023 + CP2K| Program compiled on stonehpc + CP2K| Program compiled for local + CP2K| Data directory path /opt/cp2k-7.1/data + CP2K| Input file name cp2k.inp + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name BASIS_MOLOPT + GLOBAL| Potential file name POTENTIAL + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name __STD_INPUT__ + GLOBAL| Method name CP2K + GLOBAL| Project name cp2k + GLOBAL| Preferred FFT library FFTW3 + GLOBAL| Preferred diagonalization lib. ELPA + GLOBAL| Run type MD + GLOBAL| All-to-all communication in single precision F + GLOBAL| FFTs using library dependent lengths F + GLOBAL| Global print level MEDIUM + GLOBAL| MPI I/O enabled T + GLOBAL| Total number of message passing processes 36 + GLOBAL| Number of threads for this process 1 + GLOBAL| This output is from process 0 + GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6258R CPU @ 2.70GHz + GLOBAL| CPUID 1003 + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 394679288 394679288 394679288 394679288 + MEMORY| MemFree 381601324 381601324 381601324 381601324 + MEMORY| Buffers 598996 598996 600764 599460 + MEMORY| Cached 4223552 4222536 4223552 4223337 + MEMORY| Slab 574968 574968 574968 574968 + MEMORY| SReclaimable 351144 351144 351144 351144 + MEMORY| MemLikelyFree 386775016 386775016 386775768 386775266 + + + *** Fundamental physical constants (SI units) *** + + *** Literature: B. J. Mohr and B. N. Taylor, + *** CODATA recommended values of the fundamental physical + *** constants: 2006, Web Version 5.1 + *** http://physics.nist.gov/constants + + Speed of light in vacuum [m/s] 2.99792458000000E+08 + Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 + Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 + Planck constant (h) [J*s] 6.62606896000000E-34 + Planck constant (h-bar) [J*s] 1.05457162825177E-34 + Elementary charge [C] 1.60217648700000E-19 + Electron mass [kg] 9.10938215000000E-31 + Electron g factor [ ] -2.00231930436220E+00 + Proton mass [kg] 1.67262163700000E-27 + Fine-structure constant 7.29735253760000E-03 + Rydberg constant [1/m] 1.09737315685270E+07 + Avogadro constant [1/mol] 6.02214179000000E+23 + Boltzmann constant [J/K] 1.38065040000000E-23 + Atomic mass unit [kg] 1.66053878200000E-27 + Bohr radius [m] 5.29177208590000E-11 + + *** Conversion factors *** + + [u] -> [a.u.] 1.82288848426455E+03 + [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 + [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 + [a.u.] -> [s] 2.41888432650478E-17 + [a.u.] -> [fs] 2.41888432650478E-02 + [a.u.] -> [J] 4.35974393937059E-18 + [a.u.] -> [N] 8.23872205491840E-08 + [a.u.] -> [K] 3.15774647902944E+05 + [a.u.] -> [kJ/mol] 2.62549961709828E+03 + [a.u.] -> [kcal/mol] 6.27509468713739E+02 + [a.u.] -> [Pa] 2.94210107994716E+13 + [a.u.] -> [bar] 2.94210107994716E+08 + [a.u.] -> [atm] 2.90362800883016E+08 + [a.u.] -> [eV] 2.72113838565563E+01 + [a.u.] -> [Hz] 6.57968392072181E+15 + [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 + [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 + + + CELL_TOP| Volume [angstrom^3]: 1671.446 + CELL_TOP| Vector a [angstrom 10.882 0.000 0.000 |a| = 10.882 + CELL_TOP| Vector b [angstrom 0.000 11.751 0.000 |b| = 11.751 + CELL_TOP| Vector c [angstrom -1.160 0.000 13.071 |c| = 13.122 + CELL_TOP| Angle (b,c), alpha [degree]: 90.000 + CELL_TOP| Angle (a,c), beta [degree]: 95.071 + CELL_TOP| Angle (a,b), gamma [degree]: 90.000 + CELL_TOP| Numerically orthorhombic: NO + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + CELL| Volume [angstrom^3]: 1671.446 + CELL| Vector a [angstrom]: 10.882 0.000 0.000 |a| = 10.882 + CELL| Vector b [angstrom]: 0.000 11.751 0.000 |b| = 11.751 + CELL| Vector c [angstrom]: -1.160 0.000 13.071 |c| = 13.122 + CELL| Angle (b,c), alpha [degree]: 90.000 + CELL| Angle (a,c), beta [degree]: 95.071 + CELL| Angle (a,b), gamma [degree]: 90.000 + CELL| Numerically orthorhombic: NO + + CELL_REF| Volume [angstrom^3]: 1671.446 + CELL_REF| Vector a [angstrom 10.882 0.000 0.000 |a| = 10.882 + CELL_REF| Vector b [angstrom 0.000 11.751 0.000 |b| = 11.751 + CELL_REF| Vector c [angstrom -1.160 0.000 13.071 |c| = 13.122 + CELL_REF| Angle (b,c), alpha [degree]: 90.000 + CELL_REF| Angle (a,c), beta [degree]: 95.071 + CELL_REF| Angle (a,b), gamma [degree]: 90.000 + CELL_REF| Numerically orthorhombic: NO + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000 - 2019) ** + ** ** + ******************************************************************************* + + DFT| Spin restricted Kohn-Sham (RKS) calculation RKS + DFT| Multiplicity 1 + DFT| Number of spin states 1 + DFT| Charge 0 + DFT| Self-interaction correction (SIC) NO + DFT| Cutoffs: density 1.000000E-10 + DFT| gradient 1.000000E-10 + DFT| tau 1.000000E-10 + DFT| cutoff_smoothing_range 0.000000E+00 + DFT| XC density smoothing NONE + DFT| XC derivatives PW + FUNCTIONAL| ROUTINE=NEW + FUNCTIONAL| PBE: + FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, + FUNCTIONAL| pp. 3865-3868, (1996){spin unpolarized} + vdW POTENTIAL| Pair Potential + vdW POTENTIAL| DFT-D3 (Version 3.1) + vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010) + vdW POTENTIAL| BJ Damping: S. Grimme et al, JCC 32: 1456 (2011) + vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00 + vdW POTENTIAL| s6 Scaling Factor: 1.0000 + vdW POTENTIAL| a1 Damping Factor: 0.4289 + vdW POTENTIAL| s8 Scaling Factor: 0.7875 + vdW POTENTIAL| a2 Damping Factor: 4.4407 + vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05 + + QS| Method: GPW + QS| Density plane wave grid type NON-SPHERICAL FULLSPACE + QS| Number of grid levels: 4 + QS| Density cutoff [a.u.]: 150.0 + QS| Multi grid cutoff [a.u.]: 1) grid level 150.0 + QS| 2) grid level 50.0 + QS| 3) grid level 16.7 + QS| 4) grid level 5.6 + QS| Grid level progression factor: 3.0 + QS| Relative density cutoff [a.u.]: 20.0 + QS| Consistent realspace mapping and integration + QS| Interaction thresholds: eps_pgf_orb: 1.0E-05 + QS| eps_filter_matrix: 0.0E+00 + QS| eps_core_charge: 1.0E-12 + QS| eps_rho_gspace: 1.0E-10 + QS| eps_rho_rspace: 1.0E-10 + QS| eps_gvg_rspace: 1.0E-05 + QS| eps_ppl: 1.0E-02 + QS| eps_ppnl: 1.0E-07 + + + ATOMIC KIND INFORMATION + + 1. Atomic kind: O Number of atoms: 32 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH-q6 + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 14 + Number of spherical basis functions: 13 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 10.389228 0.396646 + 3.849621 0.208811 + 1.388401 -0.301641 + 0.496955 -0.274061 + 0.162492 -0.033677 + + 1 2 3s 10.389228 0.303673 + 3.849621 0.240943 + 1.388401 -0.313066 + 0.496955 -0.043055 + 0.162492 0.213991 + + 1 3 3px 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3py 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3pz 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + + 1 4 4px 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4py 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4pz 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + + 1 5 4dx2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dxy 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dxz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dy2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dyz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dz2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + + GTH Potential information for GTH-PBE + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 8.360253 + Electronic configuration (s p d ...): 2 4 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.244554 -16.667215 2.487311 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.220956 18.337458 + 1 0.211332 + + 2. Atomic kind: N Number of atoms: 80 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH-q5 + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 14 + Number of spherical basis functions: 13 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 7.341988 0.360561 + 2.542637 0.139177 + 0.888575 -0.289383 + 0.333802 -0.182244 + 0.112012 -0.019197 + + 1 2 3s 7.341988 0.282000 + 2.542637 0.177875 + 0.888575 -0.278381 + 0.333802 0.008577 + 0.112012 0.154176 + + 1 3 3px 7.341988 -1.188719 + 2.542637 -0.973969 + 0.888575 -0.501079 + 0.333802 -0.144894 + 0.112012 -0.013986 + 1 3 3py 7.341988 -1.188719 + 2.542637 -0.973969 + 0.888575 -0.501079 + 0.333802 -0.144894 + 0.112012 -0.013986 + 1 3 3pz 7.341988 -1.188719 + 2.542637 -0.973969 + 0.888575 -0.501079 + 0.333802 -0.144894 + 0.112012 -0.013986 + + 1 4 4px 7.341988 -0.094798 + 2.542637 0.050069 + 0.888575 -0.114797 + 0.333802 0.144793 + 0.112012 0.066710 + 1 4 4py 7.341988 -0.094798 + 2.542637 0.050069 + 0.888575 -0.114797 + 0.333802 0.144793 + 0.112012 0.066710 + 1 4 4pz 7.341988 -0.094798 + 2.542637 0.050069 + 0.888575 -0.114797 + 0.333802 0.144793 + 0.112012 0.066710 + + 1 5 4dx2 7.341988 1.354688 + 2.542637 0.690378 + 0.888575 0.855359 + 0.333802 0.091746 + 0.112012 0.001253 + 1 5 4dxy 7.341988 2.346389 + 2.542637 1.195770 + 0.888575 1.481524 + 0.333802 0.158910 + 0.112012 0.002169 + 1 5 4dxz 7.341988 2.346389 + 2.542637 1.195770 + 0.888575 1.481524 + 0.333802 0.158910 + 0.112012 0.002169 + 1 5 4dy2 7.341988 1.354688 + 2.542637 0.690378 + 0.888575 0.855359 + 0.333802 0.091746 + 0.112012 0.001253 + 1 5 4dyz 7.341988 2.346389 + 2.542637 1.195770 + 0.888575 1.481524 + 0.333802 0.158910 + 0.112012 0.002169 + 1 5 4dz2 7.341988 1.354688 + 2.542637 0.690378 + 0.888575 0.855359 + 0.333802 0.091746 + 0.112012 0.001253 + + GTH Potential information for GTH-PBE + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 6.208322 + Electronic configuration (s p d ...): 2 3 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.283791 -12.415226 1.868096 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.255405 13.630263 + 1 0.245495 + + 3. Atomic kind: C Number of atoms: 16 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH-q4 + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 14 + Number of spherical basis functions: 13 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 5.605331 0.322515 + 2.113016 0.213043 + 0.769911 -0.209686 + 0.348157 -0.219794 + 0.128212 -0.022789 + + 1 2 3s 5.605331 0.552234 + 2.113016 0.082072 + 0.769911 0.007843 + 0.348157 0.136893 + 0.128212 0.074283 + + 1 3 3px 5.605331 -0.703879 + 2.113016 -0.642521 + 0.769911 -0.374851 + 0.348157 -0.139743 + 0.128212 -0.027849 + 1 3 3py 5.605331 -0.703879 + 2.113016 -0.642521 + 0.769911 -0.374851 + 0.348157 -0.139743 + 0.128212 -0.027849 + 1 3 3pz 5.605331 -0.703879 + 2.113016 -0.642521 + 0.769911 -0.374851 + 0.348157 -0.139743 + 0.128212 -0.027849 + + 1 4 4px 5.605331 -0.480376 + 2.113016 -0.552894 + 0.769911 -0.316145 + 0.348157 0.210505 + 0.128212 0.076095 + 1 4 4py 5.605331 -0.480376 + 2.113016 -0.552894 + 0.769911 -0.316145 + 0.348157 0.210505 + 0.128212 0.076095 + 1 4 4pz 5.605331 -0.480376 + 2.113016 -0.552894 + 0.769911 -0.316145 + 0.348157 0.210505 + 0.128212 0.076095 + + 1 5 4dx2 5.605331 0.640026 + 2.113016 0.274300 + 0.769911 0.446711 + 0.348157 0.028674 + 0.128212 0.029790 + 1 5 4dxy 5.605331 1.108557 + 2.113016 0.475102 + 0.769911 0.773726 + 0.348157 0.049666 + 0.128212 0.051599 + 1 5 4dxz 5.605331 1.108557 + 2.113016 0.475102 + 0.769911 0.773726 + 0.348157 0.049666 + 0.128212 0.051599 + 1 5 4dy2 5.605331 0.640026 + 2.113016 0.274300 + 0.769911 0.446711 + 0.348157 0.028674 + 0.128212 0.029790 + 1 5 4dyz 5.605331 1.108557 + 2.113016 0.475102 + 0.769911 0.773726 + 0.348157 0.049666 + 0.128212 0.051599 + 1 5 4dz2 5.605331 0.640026 + 2.113016 0.274300 + 0.769911 0.446711 + 0.348157 0.028674 + 0.128212 0.029790 + + GTH Potential information for GTH-PBE + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 4.364419 + Electronic configuration (s p d ...): 2 2 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.338471 -8.803674 1.339211 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.302576 9.622487 + 1 0.291507 + + 4. Atomic kind: H Number of atoms: 64 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH-q1 + + Number of orbital shell sets: 1 + Number of orbital shells: 3 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 5 + Number of spherical basis functions: 5 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 10.068468 -0.133023 + 2.680223 -0.177618 + 0.791502 -0.258419 + 0.239116 -0.107525 + 0.082193 -0.014019 + + 1 2 3s 10.068468 0.344673 + 2.680223 1.819821 + 0.791502 -0.999069 + 0.239116 0.017430 + 0.082193 0.082660 + + 1 3 3px 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + 1 3 3py 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + 1 3 3pz 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + + GTH Potential information for GTH-PBE + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 12.500000 + Electronic configuration (s p d ...): 1 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.200000 -4.178900 0.724463 + + + MOLECULE KIND INFORMATION + + + All atoms are their own molecule, skipping detailed information + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 4 + - Atoms: 192 + - Shell sets: 192 + - Shells: 832 + - Primitive Cartesian functions: 960 + - Cartesian basis functions: 2112 + - Spherical basis functions: 1984 + + Maximum angular momentum of- Orbital basis functions: 2 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 0 + + + MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom + + Atom Kind Element X Y Z Z(eff) Mass + + 1 1 O 8 9.320170 4.866137 1.206980 6.00 15.9994 + 2 2 N 7 9.230086 4.866490 2.528723 5.00 14.0067 + 3 2 N 7 8.250293 4.217342 3.177569 5.00 14.0067 + 4 2 N 7 8.450362 4.423697 4.454610 5.00 14.0067 + 5 2 N 7 9.544229 5.203520 4.653943 5.00 14.0067 + 6 3 C 6 10.013890 5.470394 3.432455 4.00 12.0107 + 7 1 O 8 0.534350 3.396625 0.698255 6.00 15.9994 + 8 2 N 7 0.287618 4.138138 12.994572 5.00 14.0067 + 9 4 H 1 -0.076180 4.921486 12.691978 1.00 1.0079 + 10 4 H 1 10.724374 3.975499 0.790798 1.00 1.0079 + 11 4 H 1 0.563927 3.642934 12.345595 1.00 1.0079 + 12 4 H 1 2.167567 4.349193 0.405202 1.00 1.0079 + 13 1 O 8 1.271457 10.741837 2.060780 6.00 15.9994 + 14 2 N 7 1.361542 10.742190 0.739036 5.00 14.0067 + 15 2 N 7 2.341334 10.093042 0.090190 5.00 14.0067 + 16 2 N 7 0.981375 10.299397 11.884188 5.00 14.0067 + 17 2 N 7 -0.112492 11.079220 11.684854 5.00 14.0067 + 18 3 C 6 -0.582153 11.346094 12.906343 4.00 12.0107 + 19 1 O 8 4.616477 9.272325 2.569505 6.00 15.9994 + 20 2 N 7 3.703318 10.013838 3.344225 5.00 14.0067 + 21 4 H 1 4.067116 10.797186 3.646820 1.00 1.0079 + 22 4 H 1 5.308053 9.851199 2.476962 1.00 1.0079 + 23 4 H 1 3.427009 9.518634 3.993202 1.00 1.0079 + 24 4 H 1 2.983260 10.224893 2.862557 1.00 1.0079 + 25 1 O 8 0.981485 6.885263 5.328539 6.00 15.9994 + 26 2 N 7 1.071569 6.884910 4.006796 5.00 14.0067 + 27 2 N 7 2.051361 7.534058 3.357950 5.00 14.0067 + 28 2 N 7 1.851293 7.327703 2.080909 5.00 14.0067 + 29 2 N 7 0.757426 6.547880 1.881576 5.00 14.0067 + 30 3 C 6 0.287765 6.281006 3.103064 4.00 12.0107 + 31 1 O 8 4.326504 8.354775 5.837264 6.00 15.9994 + 32 2 N 7 3.413345 7.613262 6.611985 5.00 14.0067 + 33 4 H 1 3.777143 6.829914 6.914579 1.00 1.0079 + 34 4 H 1 5.018081 7.775901 5.744721 1.00 1.0079 + 35 4 H 1 3.137037 8.108466 7.260962 1.00 1.0079 + 36 4 H 1 2.693287 7.402207 6.130317 1.00 1.0079 + 37 1 O 8 8.450252 1.009563 11.010258 6.00 15.9994 + 38 2 N 7 8.360168 1.009210 12.332002 5.00 14.0067 + 39 2 N 7 7.380375 1.658358 12.980848 5.00 14.0067 + 40 2 N 7 8.740335 1.452003 1.186850 5.00 14.0067 + 41 2 N 7 9.834202 0.672180 1.386184 5.00 14.0067 + 42 3 C 6 10.303863 0.405306 0.164695 4.00 12.0107 + 43 1 O 8 0.244378 2.479075 3.966014 6.00 15.9994 + 44 2 N 7 1.157536 1.737562 3.191294 5.00 14.0067 + 45 4 H 1 0.793739 0.954214 2.888699 1.00 1.0079 + 46 4 H 1 10.434401 1.900201 4.058557 1.00 1.0079 + 47 4 H 1 1.433845 2.232766 2.542317 1.00 1.0079 + 48 4 H 1 1.877595 1.526507 3.672962 1.00 1.0079 + 49 1 O 8 3.879370 4.866137 1.206980 6.00 15.9994 + 50 2 N 7 3.789286 4.866490 2.528723 5.00 14.0067 + 51 2 N 7 2.809493 4.217342 3.177569 5.00 14.0067 + 52 2 N 7 3.009562 4.423697 4.454610 5.00 14.0067 + 53 2 N 7 4.103429 5.203520 4.653943 5.00 14.0067 + 54 3 C 6 4.573090 5.470394 3.432455 4.00 12.0107 + 55 1 O 8 5.975150 3.396625 0.698255 6.00 15.9994 + 56 2 N 7 5.728418 4.138138 12.994572 5.00 14.0067 + 57 4 H 1 5.364620 4.921486 12.691978 1.00 1.0079 + 58 4 H 1 5.283574 3.975499 0.790798 1.00 1.0079 + 59 4 H 1 6.004727 3.642934 12.345595 1.00 1.0079 + 60 4 H 1 7.608367 4.349193 0.405202 1.00 1.0079 + 61 1 O 8 6.712257 10.741837 2.060780 6.00 15.9994 + 62 2 N 7 6.802342 10.742190 0.739036 5.00 14.0067 + 63 2 N 7 7.782134 10.093042 0.090190 5.00 14.0067 + 64 2 N 7 6.422175 10.299397 11.884188 5.00 14.0067 + 65 2 N 7 5.328308 11.079220 11.684854 5.00 14.0067 + 66 3 C 6 4.858647 11.346094 12.906343 4.00 12.0107 + 67 1 O 8 10.057277 9.272325 2.569505 6.00 15.9994 + 68 2 N 7 9.144118 10.013838 3.344225 5.00 14.0067 + 69 4 H 1 9.507916 10.797186 3.646820 1.00 1.0079 + 70 4 H 1 -0.132747 9.851199 2.476962 1.00 1.0079 + 71 4 H 1 8.867809 9.518634 3.993202 1.00 1.0079 + 72 4 H 1 8.424060 10.224893 2.862557 1.00 1.0079 + 73 1 O 8 6.422285 6.885263 5.328539 6.00 15.9994 + 74 2 N 7 6.512369 6.884910 4.006796 5.00 14.0067 + 75 2 N 7 7.492161 7.534058 3.357950 5.00 14.0067 + 76 2 N 7 7.292093 7.327703 2.080909 5.00 14.0067 + 77 2 N 7 6.198226 6.547880 1.881576 5.00 14.0067 + 78 3 C 6 5.728565 6.281006 3.103064 4.00 12.0107 + 79 1 O 8 9.767304 8.354775 5.837264 6.00 15.9994 + 80 2 N 7 8.854145 7.613262 6.611985 5.00 14.0067 + 81 4 H 1 9.217943 6.829914 6.914579 1.00 1.0079 + 82 4 H 1 -0.422719 7.775901 5.744721 1.00 1.0079 + 83 4 H 1 8.577837 8.108466 7.260962 1.00 1.0079 + 84 4 H 1 8.134087 7.402207 6.130317 1.00 1.0079 + 85 1 O 8 3.009452 1.009563 11.010258 6.00 15.9994 + 86 2 N 7 2.919368 1.009210 12.332002 5.00 14.0067 + 87 2 N 7 1.939575 1.658358 12.980848 5.00 14.0067 + 88 2 N 7 3.299535 1.452003 1.186850 5.00 14.0067 + 89 2 N 7 4.393402 0.672180 1.386184 5.00 14.0067 + 90 3 C 6 4.863063 0.405306 0.164695 4.00 12.0107 + 91 1 O 8 5.685178 2.479075 3.966014 6.00 15.9994 + 92 2 N 7 6.598337 1.737562 3.191294 5.00 14.0067 + 93 4 H 1 6.234539 0.954214 2.888699 1.00 1.0079 + 94 4 H 1 4.993601 1.900201 4.058557 1.00 1.0079 + 95 4 H 1 6.874645 2.232766 2.542317 1.00 1.0079 + 96 4 H 1 7.318395 1.526507 3.672962 1.00 1.0079 + 97 1 O 8 8.740224 4.866137 7.742499 6.00 15.9994 + 98 2 N 7 8.650140 4.866490 9.064242 5.00 14.0067 + 99 2 N 7 7.670348 4.217342 9.713088 5.00 14.0067 + 100 2 N 7 7.870416 4.423697 10.990129 5.00 14.0067 + 101 2 N 7 8.964284 5.203520 11.189462 5.00 14.0067 + 102 3 C 6 9.433944 5.470394 9.967974 4.00 12.0107 + 103 1 O 8 -0.045595 3.396625 7.233774 6.00 15.9994 + 104 2 N 7 0.867564 4.138138 6.459053 5.00 14.0067 + 105 4 H 1 0.503766 4.921486 6.156459 1.00 1.0079 + 106 4 H 1 10.144428 3.975499 7.326317 1.00 1.0079 + 107 4 H 1 1.143873 3.642934 5.810076 1.00 1.0079 + 108 4 H 1 1.587622 4.349193 6.940721 1.00 1.0079 + 109 1 O 8 0.691512 10.741837 8.596299 6.00 15.9994 + 110 2 N 7 0.781596 10.742190 7.274555 5.00 14.0067 + 111 2 N 7 1.761389 10.093042 6.625709 5.00 14.0067 + 112 2 N 7 1.561320 10.299397 5.348669 5.00 14.0067 + 113 2 N 7 0.467453 11.079220 5.149335 5.00 14.0067 + 114 3 C 6 -0.002208 11.346094 6.370824 4.00 12.0107 + 115 1 O 8 4.036532 9.272325 9.105024 6.00 15.9994 + 116 2 N 7 3.123373 10.013838 9.879744 5.00 14.0067 + 117 4 H 1 3.487171 10.797186 10.182339 1.00 1.0079 + 118 4 H 1 4.728108 9.851199 9.012481 1.00 1.0079 + 119 4 H 1 2.847064 9.518634 10.528721 1.00 1.0079 + 120 4 H 1 2.403315 10.224893 9.398076 1.00 1.0079 + 121 1 O 8 0.401551 6.885263 11.863928 6.00 15.9994 + 122 2 N 7 0.491623 6.884910 10.542315 5.00 14.0067 + 123 2 N 7 1.471416 7.534058 9.893469 5.00 14.0067 + 124 2 N 7 1.271347 7.327703 8.616428 5.00 14.0067 + 125 2 N 7 0.177480 6.547880 8.417095 5.00 14.0067 + 126 3 C 6 -0.292181 6.281006 9.638583 4.00 12.0107 + 127 1 O 8 3.746559 8.354775 12.372783 6.00 15.9994 + 128 2 N 7 3.993291 7.613262 0.076466 5.00 14.0067 + 129 4 H 1 4.357089 6.829914 0.379060 1.00 1.0079 + 130 4 H 1 4.438135 7.775901 12.280240 1.00 1.0079 + 131 4 H 1 3.716982 8.108466 0.725443 1.00 1.0079 + 132 4 H 1 2.113342 7.402207 12.665836 1.00 1.0079 + 133 1 O 8 9.030197 1.009563 4.474739 6.00 15.9994 + 134 2 N 7 8.940113 1.009210 5.796483 5.00 14.0067 + 135 2 N 7 7.960320 1.658358 6.445329 5.00 14.0067 + 136 2 N 7 8.160389 1.452003 7.722369 5.00 14.0067 + 137 2 N 7 9.254256 0.672180 7.921703 5.00 14.0067 + 138 3 C 6 9.723917 0.405306 6.700214 4.00 12.0107 + 139 1 O 8 -0.335568 2.479075 10.501533 6.00 15.9994 + 140 2 N 7 0.577591 1.737562 9.726813 5.00 14.0067 + 141 4 H 1 0.213793 0.954214 9.424218 1.00 1.0079 + 142 4 H 1 9.854456 1.900201 10.594076 1.00 1.0079 + 143 4 H 1 0.853900 2.232766 9.077836 1.00 1.0079 + 144 4 H 1 1.297649 1.526507 10.208481 1.00 1.0079 + 145 1 O 8 3.299424 4.866137 7.742499 6.00 15.9994 + 146 2 N 7 3.209340 4.866490 9.064242 5.00 14.0067 + 147 2 N 7 2.229548 4.217342 9.713088 5.00 14.0067 + 148 2 N 7 2.429616 4.423697 10.990129 5.00 14.0067 + 149 2 N 7 3.523484 5.203520 11.189462 5.00 14.0067 + 150 3 C 6 3.993144 5.470394 9.967974 4.00 12.0107 + 151 1 O 8 5.395205 3.396625 7.233774 6.00 15.9994 + 152 2 N 7 6.308364 4.138138 6.459053 5.00 14.0067 + 153 4 H 1 5.944566 4.921486 6.156459 1.00 1.0079 + 154 4 H 1 4.703628 3.975499 7.326317 1.00 1.0079 + 155 4 H 1 6.584673 3.642934 5.810076 1.00 1.0079 + 156 4 H 1 7.028422 4.349193 6.940721 1.00 1.0079 + 157 1 O 8 6.132312 10.741837 8.596299 6.00 15.9994 + 158 2 N 7 6.222396 10.742190 7.274555 5.00 14.0067 + 159 2 N 7 7.202189 10.093042 6.625709 5.00 14.0067 + 160 2 N 7 7.002120 10.299397 5.348669 5.00 14.0067 + 161 2 N 7 5.908253 11.079220 5.149335 5.00 14.0067 + 162 3 C 6 5.438592 11.346094 6.370824 4.00 12.0107 + 163 1 O 8 9.477332 9.272325 9.105024 6.00 15.9994 + 164 2 N 7 8.564173 10.013838 9.879744 5.00 14.0067 + 165 4 H 1 8.927971 10.797186 10.182339 1.00 1.0079 + 166 4 H 1 -0.712692 9.851199 9.012481 1.00 1.0079 + 167 4 H 1 8.287864 9.518634 10.528721 1.00 1.0079 + 168 4 H 1 7.844114 10.224893 9.398076 1.00 1.0079 + 169 1 O 8 5.842351 6.885263 11.863928 6.00 15.9994 + 170 2 N 7 5.932424 6.884910 10.542315 5.00 14.0067 + 171 2 N 7 6.912216 7.534058 9.893469 5.00 14.0067 + 172 2 N 7 6.712147 7.327703 8.616428 5.00 14.0067 + 173 2 N 7 5.618280 6.547880 8.417095 5.00 14.0067 + 174 3 C 6 5.148619 6.281006 9.638583 4.00 12.0107 + 175 1 O 8 9.187359 8.354775 12.372783 6.00 15.9994 + 176 2 N 7 9.434091 7.613262 0.076466 5.00 14.0067 + 177 4 H 1 9.797889 6.829914 0.379060 1.00 1.0079 + 178 4 H 1 -1.002665 7.775901 12.280240 1.00 1.0079 + 179 4 H 1 9.157782 8.108466 0.725443 1.00 1.0079 + 180 4 H 1 7.554142 7.402207 12.665836 1.00 1.0079 + 181 1 O 8 3.589397 1.009563 4.474739 6.00 15.9994 + 182 2 N 7 3.499313 1.009210 5.796483 5.00 14.0067 + 183 2 N 7 2.519520 1.658358 6.445329 5.00 14.0067 + 184 2 N 7 2.719589 1.452003 7.722369 5.00 14.0067 + 185 2 N 7 3.813456 0.672180 7.921703 5.00 14.0067 + 186 3 C 6 4.283117 0.405306 6.700214 4.00 12.0107 + 187 1 O 8 5.105232 2.479075 10.501533 6.00 15.9994 + 188 2 N 7 6.018391 1.737562 9.726813 5.00 14.0067 + 189 4 H 1 5.654593 0.954214 9.424218 1.00 1.0079 + 190 4 H 1 4.413656 1.900201 10.594076 1.00 1.0079 + 191 4 H 1 6.294700 2.232766 9.077836 1.00 1.0079 + 192 4 H 1 6.738449 1.526507 10.208481 1.00 1.0079 + + + + + SCF PARAMETERS Density guess: ATOMIC + -------------------------------------------------------- + max_scf: 200 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 1.00E-05 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.00 + -------------------------------------------------------- + No outer SCF + + PW_GRID| Information for grid number 1 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 150.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -60 59 Points: 120 + PW_GRID| Bounds 2 -62 62 Points: 125 + PW_GRID| Bounds 3 -72 71 Points: 144 + PW_GRID| Volume element (a.u.^3) 0.5222E-02 Volume (a.u.^3) 11279.4793 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 60000.0 60000 60000 + PW_GRID| G-Rays 500.0 500 500 + PW_GRID| Real Space Points 60000.0 72000 54000 + + PW_GRID| Information for grid number 2 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 50.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -36 35 Points: 72 + PW_GRID| Bounds 2 -36 35 Points: 72 + PW_GRID| Bounds 3 -40 39 Points: 80 + PW_GRID| Volume element (a.u.^3) 0.2720E-01 Volume (a.u.^3) 11279.4793 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 11520.0 11592 11448 + PW_GRID| G-Rays 160.0 161 159 + PW_GRID| Real Space Points 11520.0 11520 11520 + + PW_GRID| Information for grid number 3 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 16.7 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -20 19 Points: 40 + PW_GRID| Bounds 2 -22 22 Points: 45 + PW_GRID| Bounds 3 -22 22 Points: 45 + PW_GRID| Volume element (a.u.^3) 0.1393 Volume (a.u.^3) 11279.4793 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 2250.0 2320 2200 + PW_GRID| G-Rays 56.2 58 55 + PW_GRID| Real Space Points 2250.0 4050 2025 + + PW_GRID| Information for grid number 4 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 6 6 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 5.6 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -12 11 Points: 24 + PW_GRID| Bounds 2 -12 11 Points: 24 + PW_GRID| Bounds 3 -13 13 Points: 27 + PW_GRID| Volume element (a.u.^3) 0.7253 Volume (a.u.^3) 11279.4793 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 432.0 456 384 + PW_GRID| G-Rays 18.0 19 16 + PW_GRID| Real Space Points 432.0 432 432 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 1 + RS_GRID| Bounds 1 -60 59 Points: 120 + RS_GRID| Bounds 2 -62 62 Points: 125 + RS_GRID| Bounds 3 -72 71 Points: 144 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 23 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 23 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 66.8 67 66 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 70.0 70 70 + + RS_GRID| Information for grid number 2 + RS_GRID| Bounds 1 -36 35 Points: 72 + RS_GRID| Bounds 2 -36 35 Points: 72 + RS_GRID| Bounds 3 -40 39 Points: 80 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 3 + RS_GRID| Bounds 1 -20 19 Points: 40 + RS_GRID| Bounds 2 -22 22 Points: 45 + RS_GRID| Bounds 3 -22 22 Points: 45 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 4 + RS_GRID| Bounds 1 -12 11 Points: 24 + RS_GRID| Bounds 2 -12 11 Points: 24 + RS_GRID| Bounds 3 -13 13 Points: 27 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + MD| Molecular Dynamics Protocol + MD| Ensemble Type NPT_F + MD| Number of Time Steps 10 + MD| Time Step [fs] 0.50 + MD| Temperature [K] 298.15 + MD| Temperature tolerance [K] 0.00 + MD| Pressure [Bar] 300000.00 + MD| Barostat time constant [ fs] 1000.00 + MD| Print MD information every 1 step(s) + MD| File type Print frequency[steps] File names + MD| Coordinates 1 cp2k-pos-1.xyz + MD| Simulation Cel 1 cp2k-1.cell + MD| Velocities 1 cp2k-vel-1.xyz + MD| Energies 1 cp2k-1.ener + MD| Dump 1 cp2k-1.restart + + ROT| Rotational Analysis Info + ROT| Principal axes and moments of inertia in atomic units: + ROT| 1 2 3 + ROT| EIGENVALUES 0.256106848E+09 0.292391107E+09 0.332350774E+09 + ROT| X -0.318229030 -0.347987360 -0.881836199 + ROT| Y 0.136885499 0.903578729 -0.405965321 + ROT| Z 0.938079232 -0.249900538 -0.239910559 + ROT| Number of Rotovibrational vectors: 6 + + Calculation of degrees of freedom + Number of atoms: 192 + Number of Intramolecular constraints: 0 + Number of Intermolecular constraints: 0 + Invariants(translation + rotations): 3 + Degrees of freedom: 573 + + + Restraints Information + Number of Intramolecular restraints: 0 + Number of Intermolecular restraints: 0 + + THERMOSTAT| Thermostat Info for PARTICLES + THERMOSTAT| Type of thermostat Nose-Hoover-Chains + THERMOSTAT| Nose-Hoover-Chain length 3 + THERMOSTAT| Nose-Hoover-Chain time constant [ fs] 1000.00 + THERMOSTAT| Order of Yoshida integrator 3 + THERMOSTAT| Number of multiple time steps 2 + THERMOSTAT| Initial Potential Energy 0.000000 + THERMOSTAT| Initial Kinetic Energy 0.000472 + THERMOSTAT| End of Thermostat Info for PARTICLES + + + THERMOSTAT| Thermostat Info for BAROSTAT + THERMOSTAT| Type of thermostat Nose-Hoover-Chains + THERMOSTAT| Nose-Hoover-Chain length 3 + THERMOSTAT| Nose-Hoover-Chain time constant [ fs] 1000.00 + THERMOSTAT| Order of Yoshida integrator 3 + THERMOSTAT| Number of multiple time steps 2 + THERMOSTAT| Initial Potential Energy 0.000000 + THERMOSTAT| Initial Kinetic Energy 0.000472 + THERMOSTAT| End of Thermostat Info for BAROSTAT + + ************************** Velocities initialization ************************** + Initial Temperature 298.15 K + COM velocity: 0.000000000000 0.000000000000 0.000000000000 + ******************************************************************************* + + + Number of electrons: 720 + Number of occupied orbitals: 360 + Number of molecular orbitals: 360 + + Number of orbital functions: 1984 + Number of independent orbital functions: 1984 + + Extrapolation method: initial_guess + + Atomic guess: The first density matrix is obtained in terms of atomic orbitals + and electronic configurations assigned to each atomic kind + + Guess for atomic kind: O + + Electronic structure + Total number of core electrons 2.00 + Total number of valence electrons 6.00 + Total number of electrons 8.00 + Multiplicity not specified + S [ 2.00] 2.00 + P 4.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.702811 -15.577904332270 + 2 0.612408 -15.588447180504 + 3 0.955344E-02 -15.655871208406 + 4 0.223754E-02 -15.655885053552 + 5 0.157183E-02 -15.655885461027 + 6 0.124953E-02 -15.655885607150 + 7 0.312011E-06 -15.655885858066 + + Energy components [Hartree] Total Energy :: -15.655885858066 + Band Energy :: -2.983128125584 + Kinetic Energy :: 11.754765134683 + Potential Energy :: -27.410650992750 + Virial (-V/T) :: 2.331875684345 + Core Energy :: -26.153522949072 + XC Energy :: -3.157392363346 + Coulomb Energy :: 13.655029454351 + Total Pseudopotential Energy :: -37.943026860963 + Local Pseudopotential Energy :: -39.220419683052 + Nonlocal Pseudopotential Energy :: 1.277392822089 + Confinement :: 0.347387772086 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.861522 -23.443215 + + 1 1 4.000 -0.315021 -8.572154 + + + Total Electron Density at R=0: 0.000093 + + Guess for atomic kind: N + + Electronic structure + Total number of core electrons 2.00 + Total number of valence electrons 5.00 + Total number of electrons 7.00 + Multiplicity not specified + S [ 2.00] 2.00 + P 3.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.314603 -9.513311037226 + 2 0.240982 -9.524715106536 + 3 0.171660E-02 -9.545365478140 + 4 0.189497E-03 -9.545366407342 + 5 0.115171E-03 -9.545366414563 + 6 0.842367E-04 -9.545366416530 + 7 0.416372E-07 -9.545366418792 + + Energy components [Hartree] Total Energy :: -9.545366418792 + Band Energy :: -2.053285301135 + Kinetic Energy :: 6.740378038236 + Potential Energy :: -16.285744457028 + Virial (-V/T) :: 2.416147041701 + Core Energy :: -15.542519058333 + XC Energy :: -2.163416690174 + Coulomb Energy :: 8.160569329715 + Total Pseudopotential Energy :: -22.320027271038 + Local Pseudopotential Energy :: -23.240219346165 + Nonlocal Pseudopotential Energy :: 0.920192075127 + Confinement :: 0.371301744695 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.663125 -18.044549 + + 1 1 3.000 -0.242345 -6.594545 + + + Total Electron Density at R=0: 0.000019 + + Guess for atomic kind: C + + Electronic structure + Total number of core electrons 2.00 + Total number of valence electrons 4.00 + Total number of electrons 6.00 + Multiplicity not specified + S [ 2.00] 2.00 + P 2.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.261814E-01 -5.246264729087 + 2 0.905236E-02 -5.246529568708 + 3 0.681743E-04 -5.246565167452 + 4 0.792827E-08 -5.246565169473 + + Energy components [Hartree] Total Energy :: -5.246565169473 + Band Energy :: -1.058732595430 + Kinetic Energy :: 3.518928170589 + Potential Energy :: -8.765493340062 + Virial (-V/T) :: 2.490955460053 + Core Energy :: -8.429377169956 + XC Energy :: -1.450183342358 + Coulomb Energy :: 4.632995342842 + Total Pseudopotential Energy :: -11.978048809389 + Local Pseudopotential Energy :: -12.816738187351 + Nonlocal Pseudopotential Energy :: 0.838689377962 + Confinement :: 0.297434688432 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.410911 -11.181458 + + 1 1 2.000 -0.118455 -3.223332 + + + Total Electron Density at R=0: 0.001337 + + Guess for atomic kind: H + + Electronic structure + Total number of core electrons 0.00 + Total number of valence electrons 1.00 + Total number of electrons 1.00 + Multiplicity not specified + S 1.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.250972E-02 -0.375256815885 + 2 0.570752E-04 -0.375258666164 + 3 0.832405E-09 -0.375258667122 + + Energy components [Hartree] Total Energy :: -0.375258667122 + Band Energy :: -0.076317618391 + Kinetic Energy :: 0.771356566341 + Potential Energy :: -1.146615233463 + Virial (-V/T) :: 1.486491829455 + Core Energy :: -0.456090715790 + XC Energy :: -0.314218627334 + Coulomb Energy :: 0.395050676003 + Total Pseudopotential Energy :: -1.238482237174 + Local Pseudopotential Energy :: -1.238482237174 + Nonlocal Pseudopotential Energy :: 0.000000000000 + Confinement :: 0.110349550431 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 1.000 -0.076318 -2.076708 + + + Total Electron Density at R=0: 0.425022 + Re-scaling the density matrix to get the right number of electrons + # Electrons Trace(P) Scaling factor + 720 720.000 1.000 + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_ALL : diagonalization, state selective + Precond_solver : DEFAULT + stepsize : 0.15000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.15E+00 1.0 0.03284978 -1370.4295641831 -1.37E+03 + 2 OT DIIS 0.15E+00 1.2 0.04171463 -1397.2259408903 -2.68E+01 + 3 OT DIIS 0.15E+00 1.2 0.02534603 -1418.0486127640 -2.08E+01 + 4 OT DIIS 0.15E+00 1.2 0.03248390 -1421.5321584572 -3.48E+00 + 5 OT DIIS 0.15E+00 1.2 0.01067792 -1429.4776499664 -7.95E+00 + 6 OT DIIS 0.15E+00 1.2 0.00900274 -1431.3296802265 -1.85E+00 + 7 OT DIIS 0.15E+00 1.2 0.00571967 -1432.5260889607 -1.20E+00 + 8 OT DIIS 0.15E+00 1.2 0.00389271 -1433.2657768003 -7.40E-01 + 9 OT DIIS 0.15E+00 1.2 0.00279766 -1433.7555325122 -4.90E-01 + 10 OT DIIS 0.15E+00 1.2 0.00250835 -1434.0063483870 -2.51E-01 + 11 OT DIIS 0.15E+00 1.2 0.00192536 -1434.1869039801 -1.81E-01 + 12 OT DIIS 0.15E+00 1.2 0.00150913 -1434.3338896937 -1.47E-01 + 13 OT DIIS 0.15E+00 1.2 0.00130794 -1434.4627587230 -1.29E-01 + 14 OT DIIS 0.15E+00 1.2 0.00116798 -1434.5597144214 -9.70E-02 + 15 OT DIIS 0.15E+00 1.2 0.00105236 -1434.6593953321 -9.97E-02 + 16 OT DIIS 0.15E+00 1.2 0.00114525 -1434.7303484719 -7.10E-02 + 17 OT DIIS 0.15E+00 1.2 0.00097084 -1434.7756050243 -4.53E-02 + 18 OT DIIS 0.15E+00 1.2 0.00085196 -1434.8143701620 -3.88E-02 + 19 OT DIIS 0.15E+00 1.2 0.00084785 -1434.8341245014 -1.98E-02 + 20 OT DIIS 0.15E+00 1.2 0.00058176 -1434.8521995154 -1.81E-02 + 21 OT DIIS 0.15E+00 1.2 0.00040665 -1434.8610944567 -8.89E-03 + 22 OT DIIS 0.15E+00 1.2 0.00035706 -1434.8689266346 -7.83E-03 + 23 OT DIIS 0.15E+00 1.2 0.00022501 -1434.8749784306 -6.05E-03 + 24 OT DIIS 0.15E+00 1.2 0.00016912 -1434.8784120408 -3.43E-03 + 25 OT DIIS 0.15E+00 1.2 0.00014922 -1434.8806513250 -2.24E-03 + 26 OT DIIS 0.15E+00 1.2 0.00011981 -1434.8824847778 -1.83E-03 + 27 OT DIIS 0.15E+00 1.2 0.00010991 -1434.8836444089 -1.16E-03 + 28 OT DIIS 0.15E+00 1.2 0.00010682 -1434.8845355410 -8.91E-04 + 29 OT DIIS 0.15E+00 1.2 0.00008822 -1434.8857251335 -1.19E-03 + 30 OT DIIS 0.15E+00 1.2 0.00007807 -1434.8861744371 -4.49E-04 + 31 OT DIIS 0.15E+00 1.2 0.00006627 -1434.8867801705 -6.06E-04 + 32 OT DIIS 0.15E+00 1.2 0.00005680 -1434.8873683329 -5.88E-04 + 33 OT DIIS 0.15E+00 1.2 0.00005101 -1434.8877378972 -3.70E-04 + 34 OT DIIS 0.15E+00 1.2 0.00004781 -1434.8881040069 -3.66E-04 + 35 OT DIIS 0.15E+00 1.2 0.00004631 -1434.8883760796 -2.72E-04 + 36 OT DIIS 0.15E+00 1.2 0.00004144 -1434.8885814498 -2.05E-04 + 37 OT DIIS 0.15E+00 1.2 0.00003633 -1434.8887893282 -2.08E-04 + 38 OT DIIS 0.15E+00 1.2 0.00003833 -1434.8889563616 -1.67E-04 + 39 OT DIIS 0.15E+00 1.2 0.00003116 -1434.8890764819 -1.20E-04 + 40 OT DIIS 0.15E+00 1.2 0.00002775 -1434.8892198811 -1.43E-04 + 41 OT DIIS 0.15E+00 1.2 0.00002653 -1434.8893395097 -1.20E-04 + 42 OT DIIS 0.15E+00 1.2 0.00002413 -1434.8894452187 -1.06E-04 + 43 OT DIIS 0.15E+00 1.2 0.00002368 -1434.8895369615 -9.17E-05 + 44 OT DIIS 0.15E+00 1.2 0.00002343 -1434.8896176095 -8.06E-05 + 45 OT DIIS 0.15E+00 1.2 0.00002104 -1434.8897071822 -8.96E-05 + 46 OT DIIS 0.15E+00 1.2 0.00002070 -1434.8897856742 -7.85E-05 + 47 OT DIIS 0.15E+00 1.2 0.00001959 -1434.8898374095 -5.17E-05 + 48 OT DIIS 0.15E+00 1.2 0.00001770 -1434.8899098166 -7.24E-05 + 49 OT DIIS 0.15E+00 1.2 0.00001654 -1434.8899702103 -6.04E-05 + 50 OT DIIS 0.15E+00 1.2 0.00001588 -1434.8900268593 -5.66E-05 + 51 OT DIIS 0.15E+00 1.2 0.00001551 -1434.8900793316 -5.25E-05 + 52 OT DIIS 0.15E+00 1.2 0.00001486 -1434.8901211621 -4.18E-05 + 53 OT DIIS 0.15E+00 1.2 0.00001372 -1434.8901627483 -4.16E-05 + 54 OT DIIS 0.15E+00 1.2 0.00001407 -1434.8902120949 -4.93E-05 + 55 OT DIIS 0.15E+00 1.2 0.00001300 -1434.8902384992 -2.64E-05 + 56 OT DIIS 0.15E+00 1.2 0.00001198 -1434.8902745441 -3.60E-05 + 57 OT DIIS 0.15E+00 1.2 0.00001154 -1434.8903086602 -3.41E-05 + 58 OT DIIS 0.15E+00 1.2 0.00001070 -1434.8903370989 -2.84E-05 + 59 OT DIIS 0.15E+00 1.2 0.00001052 -1434.8903639594 -2.69E-05 + 60 OT DIIS 0.15E+00 1.2 0.00001063 -1434.8903861143 -2.22E-05 + 61 OT DIIS 0.15E+00 1.2 0.00000973 -1434.8904072955 -2.12E-05 + + *** SCF run converged in 61 steps *** + + + Electronic density on regular grids: -720.0000000202 -0.0000000202 + Core density on regular grids: 719.9999999719 -0.0000000281 + Total charge density on r-space grids: -0.0000000483 + Total charge density g-space grids: -0.0000000483 + + Overlap energy of the core charge distribution: 0.00022708956155 + Self energy of the core charge distribution: -3620.51859390348045 + Core Hamiltonian energy: 1074.44812832802313 + Hartree energy: 1480.24504146931122 + Exchange-correlation energy: -368.51232130716323 + Dispersion energy: -0.55288897173586 + + Total energy: -1434.89040729548401 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 O 1 6.454200 -0.454200 + 2 N 2 4.831891 0.168109 + 3 N 2 5.120522 -0.120522 + 4 N 2 5.144707 -0.144707 + 5 N 2 5.212121 -0.212121 + 6 C 3 3.951978 0.048022 + 7 O 1 6.193749 -0.193749 + 8 N 2 4.443556 0.556444 + 9 H 4 0.913142 0.086858 + 10 H 4 0.897402 0.102598 + 11 H 4 0.918857 0.081143 + 12 H 4 0.918241 0.081759 + 13 O 1 6.454552 -0.454552 + 14 N 2 4.831855 0.168145 + 15 N 2 5.120959 -0.120959 + 16 N 2 5.144544 -0.144544 + 17 N 2 5.212130 -0.212130 + 18 C 3 3.951870 0.048130 + 19 O 1 6.193834 -0.193834 + 20 N 2 4.443629 0.556371 + 21 H 4 0.913120 0.086880 + 22 H 4 0.897305 0.102695 + 23 H 4 0.918868 0.081132 + 24 H 4 0.918207 0.081793 + 25 O 1 6.454215 -0.454215 + 26 N 2 4.831804 0.168196 + 27 N 2 5.120579 -0.120579 + 28 N 2 5.144442 -0.144442 + 29 N 2 5.211849 -0.211849 + 30 C 3 3.952151 0.047849 + 31 O 1 6.193654 -0.193654 + 32 N 2 4.443584 0.556416 + 33 H 4 0.913116 0.086884 + 34 H 4 0.897403 0.102597 + 35 H 4 0.918856 0.081144 + 36 H 4 0.918172 0.081828 + 37 O 1 6.453955 -0.453955 + 38 N 2 4.831507 0.168493 + 39 N 2 5.120625 -0.120625 + 40 N 2 5.144536 -0.144536 + 41 N 2 5.212119 -0.212119 + 42 C 3 3.951972 0.048028 + 43 O 1 6.193815 -0.193815 + 44 N 2 4.443737 0.556263 + 45 H 4 0.913139 0.086861 + 46 H 4 0.897371 0.102629 + 47 H 4 0.918878 0.081122 + 48 H 4 0.918206 0.081794 + 49 O 1 6.454156 -0.454156 + 50 N 2 4.831677 0.168323 + 51 N 2 5.120497 -0.120497 + 52 N 2 5.144623 -0.144623 + 53 N 2 5.212004 -0.212004 + 54 C 3 3.952177 0.047823 + 55 O 1 6.193971 -0.193971 + 56 N 2 4.443459 0.556541 + 57 H 4 0.913080 0.086920 + 58 H 4 0.897412 0.102588 + 59 H 4 0.918868 0.081132 + 60 H 4 0.918192 0.081808 + 61 O 1 6.454282 -0.454282 + 62 N 2 4.831872 0.168128 + 63 N 2 5.120547 -0.120547 + 64 N 2 5.144161 -0.144161 + 65 N 2 5.212068 -0.212068 + 66 C 3 3.952146 0.047854 + 67 O 1 6.193940 -0.193940 + 68 N 2 4.443317 0.556683 + 69 H 4 0.913092 0.086908 + 70 H 4 0.897309 0.102691 + 71 H 4 0.918835 0.081165 + 72 H 4 0.918185 0.081815 + 73 O 1 6.454275 -0.454275 + 74 N 2 4.831678 0.168322 + 75 N 2 5.120445 -0.120445 + 76 N 2 5.144741 -0.144741 + 77 N 2 5.212102 -0.212102 + 78 C 3 3.951889 0.048111 + 79 O 1 6.193572 -0.193572 + 80 N 2 4.443710 0.556290 + 81 H 4 0.913114 0.086886 + 82 H 4 0.897421 0.102579 + 83 H 4 0.918856 0.081144 + 84 H 4 0.918207 0.081793 + 85 O 1 6.454049 -0.454049 + 86 N 2 4.831522 0.168478 + 87 N 2 5.120521 -0.120521 + 88 N 2 5.144511 -0.144511 + 89 N 2 5.212425 -0.212425 + 90 C 3 3.952108 0.047892 + 91 O 1 6.193644 -0.193644 + 92 N 2 4.443770 0.556230 + 93 H 4 0.913062 0.086938 + 94 H 4 0.897293 0.102707 + 95 H 4 0.918851 0.081149 + 96 H 4 0.918206 0.081794 + 97 O 1 6.454024 -0.454024 + 98 N 2 4.831715 0.168285 + 99 N 2 5.120816 -0.120816 + 100 N 2 5.144619 -0.144619 + 101 N 2 5.212030 -0.212030 + 102 C 3 3.952136 0.047864 + 103 O 1 6.193671 -0.193671 + 104 N 2 4.443465 0.556535 + 105 H 4 0.913086 0.086914 + 106 H 4 0.897415 0.102585 + 107 H 4 0.918855 0.081145 + 108 H 4 0.918151 0.081849 + 109 O 1 6.453990 -0.453990 + 110 N 2 4.831505 0.168495 + 111 N 2 5.120688 -0.120688 + 112 N 2 5.144848 -0.144848 + 113 N 2 5.212376 -0.212376 + 114 C 3 3.952008 0.047992 + 115 O 1 6.193602 -0.193602 + 116 N 2 4.443668 0.556332 + 117 H 4 0.913093 0.086907 + 118 H 4 0.897273 0.102727 + 119 H 4 0.918848 0.081152 + 120 H 4 0.918189 0.081811 + 121 O 1 6.454012 -0.454012 + 122 N 2 4.831538 0.168462 + 123 N 2 5.120436 -0.120436 + 124 N 2 5.144839 -0.144839 + 125 N 2 5.212291 -0.212291 + 126 C 3 3.951880 0.048120 + 127 O 1 6.193808 -0.193808 + 128 N 2 4.443337 0.556663 + 129 H 4 0.913084 0.086916 + 130 H 4 0.897503 0.102497 + 131 H 4 0.918772 0.081228 + 132 H 4 0.918171 0.081829 + 133 O 1 6.453783 -0.453783 + 134 N 2 4.831516 0.168484 + 135 N 2 5.120775 -0.120775 + 136 N 2 5.144268 -0.144268 + 137 N 2 5.212313 -0.212313 + 138 C 3 3.952259 0.047741 + 139 O 1 6.193757 -0.193757 + 140 N 2 4.443424 0.556576 + 141 H 4 0.913047 0.086953 + 142 H 4 0.897321 0.102679 + 143 H 4 0.918862 0.081138 + 144 H 4 0.918217 0.081783 + 145 O 1 6.454087 -0.454087 + 146 N 2 4.831705 0.168295 + 147 N 2 5.120644 -0.120644 + 148 N 2 5.144473 -0.144473 + 149 N 2 5.212025 -0.212025 + 150 C 3 3.952120 0.047880 + 151 O 1 6.193709 -0.193709 + 152 N 2 4.443478 0.556522 + 153 H 4 0.913049 0.086951 + 154 H 4 0.897383 0.102617 + 155 H 4 0.918876 0.081124 + 156 H 4 0.918205 0.081795 + 157 O 1 6.454141 -0.454141 + 158 N 2 4.831611 0.168389 + 159 N 2 5.120830 -0.120830 + 160 N 2 5.144475 -0.144475 + 161 N 2 5.212385 -0.212385 + 162 C 3 3.952115 0.047885 + 163 O 1 6.193856 -0.193856 + 164 N 2 4.443613 0.556387 + 165 H 4 0.913113 0.086887 + 166 H 4 0.897350 0.102650 + 167 H 4 0.918864 0.081136 + 168 H 4 0.918197 0.081803 + 169 O 1 6.453902 -0.453902 + 170 N 2 4.831612 0.168388 + 171 N 2 5.120722 -0.120722 + 172 N 2 5.144654 -0.144654 + 173 N 2 5.212289 -0.212289 + 174 C 3 3.951970 0.048030 + 175 O 1 6.193591 -0.193591 + 176 N 2 4.443547 0.556453 + 177 H 4 0.913094 0.086906 + 178 H 4 0.897460 0.102540 + 179 H 4 0.918880 0.081120 + 180 H 4 0.918205 0.081795 + 181 O 1 6.454081 -0.454081 + 182 N 2 4.831401 0.168599 + 183 N 2 5.120889 -0.120889 + 184 N 2 5.144245 -0.144245 + 185 N 2 5.212017 -0.212017 + 186 C 3 3.952312 0.047688 + 187 O 1 6.193953 -0.193953 + 188 N 2 4.443423 0.556577 + 189 H 4 0.913076 0.086924 + 190 H 4 0.897316 0.102684 + 191 H 4 0.918810 0.081190 + 192 H 4 0.918195 0.081805 + # Total charge 720.000000 0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Net charge + 1 O 1 6.000 6.656 -0.656 + 2 N 2 5.000 4.848 0.152 + 3 N 2 5.000 5.155 -0.155 + 4 N 2 5.000 5.150 -0.150 + 5 N 2 5.000 5.289 -0.289 + 6 C 3 4.000 3.788 0.212 + 7 O 1 6.000 6.591 -0.591 + 8 N 2 5.000 5.596 -0.596 + 9 H 4 1.000 0.487 0.513 + 10 H 4 1.000 0.437 0.563 + 11 H 4 1.000 0.508 0.492 + 12 H 4 1.000 0.496 0.504 + 13 O 1 6.000 6.656 -0.656 + 14 N 2 5.000 4.848 0.152 + 15 N 2 5.000 5.155 -0.155 + 16 N 2 5.000 5.151 -0.151 + 17 N 2 5.000 5.289 -0.289 + 18 C 3 4.000 3.788 0.212 + 19 O 1 6.000 6.591 -0.591 + 20 N 2 5.000 5.596 -0.596 + 21 H 4 1.000 0.487 0.513 + 22 H 4 1.000 0.437 0.563 + 23 H 4 1.000 0.508 0.492 + 24 H 4 1.000 0.496 0.504 + 25 O 1 6.000 6.655 -0.655 + 26 N 2 5.000 4.848 0.152 + 27 N 2 5.000 5.155 -0.155 + 28 N 2 5.000 5.150 -0.150 + 29 N 2 5.000 5.289 -0.289 + 30 C 3 4.000 3.788 0.212 + 31 O 1 6.000 6.591 -0.591 + 32 N 2 5.000 5.596 -0.596 + 33 H 4 1.000 0.487 0.513 + 34 H 4 1.000 0.437 0.563 + 35 H 4 1.000 0.508 0.492 + 36 H 4 1.000 0.496 0.504 + 37 O 1 6.000 6.655 -0.655 + 38 N 2 5.000 4.848 0.152 + 39 N 2 5.000 5.155 -0.155 + 40 N 2 5.000 5.151 -0.151 + 41 N 2 5.000 5.289 -0.289 + 42 C 3 4.000 3.788 0.212 + 43 O 1 6.000 6.591 -0.591 + 44 N 2 5.000 5.596 -0.596 + 45 H 4 1.000 0.487 0.513 + 46 H 4 1.000 0.437 0.563 + 47 H 4 1.000 0.508 0.492 + 48 H 4 1.000 0.496 0.504 + 49 O 1 6.000 6.656 -0.656 + 50 N 2 5.000 4.848 0.152 + 51 N 2 5.000 5.155 -0.155 + 52 N 2 5.000 5.151 -0.151 + 53 N 2 5.000 5.289 -0.289 + 54 C 3 4.000 3.788 0.212 + 55 O 1 6.000 6.591 -0.591 + 56 N 2 5.000 5.596 -0.596 + 57 H 4 1.000 0.487 0.513 + 58 H 4 1.000 0.437 0.563 + 59 H 4 1.000 0.508 0.492 + 60 H 4 1.000 0.496 0.504 + 61 O 1 6.000 6.656 -0.656 + 62 N 2 5.000 4.848 0.152 + 63 N 2 5.000 5.155 -0.155 + 64 N 2 5.000 5.150 -0.150 + 65 N 2 5.000 5.289 -0.289 + 66 C 3 4.000 3.788 0.212 + 67 O 1 6.000 6.591 -0.591 + 68 N 2 5.000 5.596 -0.596 + 69 H 4 1.000 0.487 0.513 + 70 H 4 1.000 0.437 0.563 + 71 H 4 1.000 0.508 0.492 + 72 H 4 1.000 0.496 0.504 + 73 O 1 6.000 6.656 -0.656 + 74 N 2 5.000 4.848 0.152 + 75 N 2 5.000 5.155 -0.155 + 76 N 2 5.000 5.151 -0.151 + 77 N 2 5.000 5.289 -0.289 + 78 C 3 4.000 3.788 0.212 + 79 O 1 6.000 6.591 -0.591 + 80 N 2 5.000 5.596 -0.596 + 81 H 4 1.000 0.487 0.513 + 82 H 4 1.000 0.437 0.563 + 83 H 4 1.000 0.508 0.492 + 84 H 4 1.000 0.496 0.504 + 85 O 1 6.000 6.655 -0.655 + 86 N 2 5.000 4.848 0.152 + 87 N 2 5.000 5.155 -0.155 + 88 N 2 5.000 5.150 -0.150 + 89 N 2 5.000 5.289 -0.289 + 90 C 3 4.000 3.788 0.212 + 91 O 1 6.000 6.591 -0.591 + 92 N 2 5.000 5.596 -0.596 + 93 H 4 1.000 0.487 0.513 + 94 H 4 1.000 0.437 0.563 + 95 H 4 1.000 0.508 0.492 + 96 H 4 1.000 0.496 0.504 + 97 O 1 6.000 6.655 -0.655 + 98 N 2 5.000 4.848 0.152 + 99 N 2 5.000 5.155 -0.155 + 100 N 2 5.000 5.150 -0.150 + 101 N 2 5.000 5.289 -0.289 + 102 C 3 4.000 3.788 0.212 + 103 O 1 6.000 6.591 -0.591 + 104 N 2 5.000 5.596 -0.596 + 105 H 4 1.000 0.487 0.513 + 106 H 4 1.000 0.437 0.563 + 107 H 4 1.000 0.508 0.492 + 108 H 4 1.000 0.496 0.504 + 109 O 1 6.000 6.655 -0.655 + 110 N 2 5.000 4.848 0.152 + 111 N 2 5.000 5.155 -0.155 + 112 N 2 5.000 5.151 -0.151 + 113 N 2 5.000 5.289 -0.289 + 114 C 3 4.000 3.788 0.212 + 115 O 1 6.000 6.591 -0.591 + 116 N 2 5.000 5.596 -0.596 + 117 H 4 1.000 0.487 0.513 + 118 H 4 1.000 0.437 0.563 + 119 H 4 1.000 0.508 0.492 + 120 H 4 1.000 0.496 0.504 + 121 O 1 6.000 6.655 -0.655 + 122 N 2 5.000 4.848 0.152 + 123 N 2 5.000 5.155 -0.155 + 124 N 2 5.000 5.151 -0.151 + 125 N 2 5.000 5.289 -0.289 + 126 C 3 4.000 3.788 0.212 + 127 O 1 6.000 6.591 -0.591 + 128 N 2 5.000 5.596 -0.596 + 129 H 4 1.000 0.487 0.513 + 130 H 4 1.000 0.437 0.563 + 131 H 4 1.000 0.508 0.492 + 132 H 4 1.000 0.496 0.504 + 133 O 1 6.000 6.655 -0.655 + 134 N 2 5.000 4.848 0.152 + 135 N 2 5.000 5.155 -0.155 + 136 N 2 5.000 5.150 -0.150 + 137 N 2 5.000 5.289 -0.289 + 138 C 3 4.000 3.789 0.211 + 139 O 1 6.000 6.591 -0.591 + 140 N 2 5.000 5.596 -0.596 + 141 H 4 1.000 0.487 0.513 + 142 H 4 1.000 0.437 0.563 + 143 H 4 1.000 0.508 0.492 + 144 H 4 1.000 0.496 0.504 + 145 O 1 6.000 6.655 -0.655 + 146 N 2 5.000 4.848 0.152 + 147 N 2 5.000 5.155 -0.155 + 148 N 2 5.000 5.150 -0.150 + 149 N 2 5.000 5.289 -0.289 + 150 C 3 4.000 3.788 0.212 + 151 O 1 6.000 6.591 -0.591 + 152 N 2 5.000 5.596 -0.596 + 153 H 4 1.000 0.487 0.513 + 154 H 4 1.000 0.437 0.563 + 155 H 4 1.000 0.508 0.492 + 156 H 4 1.000 0.496 0.504 + 157 O 1 6.000 6.656 -0.656 + 158 N 2 5.000 4.848 0.152 + 159 N 2 5.000 5.155 -0.155 + 160 N 2 5.000 5.150 -0.150 + 161 N 2 5.000 5.289 -0.289 + 162 C 3 4.000 3.788 0.212 + 163 O 1 6.000 6.591 -0.591 + 164 N 2 5.000 5.596 -0.596 + 165 H 4 1.000 0.487 0.513 + 166 H 4 1.000 0.437 0.563 + 167 H 4 1.000 0.508 0.492 + 168 H 4 1.000 0.496 0.504 + 169 O 1 6.000 6.655 -0.655 + 170 N 2 5.000 4.848 0.152 + 171 N 2 5.000 5.155 -0.155 + 172 N 2 5.000 5.151 -0.151 + 173 N 2 5.000 5.289 -0.289 + 174 C 3 4.000 3.788 0.212 + 175 O 1 6.000 6.591 -0.591 + 176 N 2 5.000 5.596 -0.596 + 177 H 4 1.000 0.487 0.513 + 178 H 4 1.000 0.437 0.563 + 179 H 4 1.000 0.508 0.492 + 180 H 4 1.000 0.496 0.504 + 181 O 1 6.000 6.655 -0.655 + 182 N 2 5.000 4.848 0.152 + 183 N 2 5.000 5.155 -0.155 + 184 N 2 5.000 5.150 -0.150 + 185 N 2 5.000 5.289 -0.289 + 186 C 3 4.000 3.789 0.211 + 187 O 1 6.000 6.591 -0.591 + 188 N 2 5.000 5.596 -0.596 + 189 H 4 1.000 0.487 0.513 + 190 H 4 1.000 0.437 0.563 + 191 H 4 1.000 0.508 0.492 + 192 H 4 1.000 0.496 0.504 + + Total Charge -0.000 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1434.890430433867095 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O -0.00032432 0.00970029 0.00124787 + 2 2 N -0.00573241 -0.00235793 -0.02497484 + 3 2 N -0.01002392 -0.00549368 -0.00475665 + 4 2 N 0.00037597 0.00171111 0.01337551 + 5 2 N -0.00434849 -0.00481299 0.00777850 + 6 3 C 0.02365141 0.01647403 0.00328420 + 7 1 O 0.07778831 -0.06425446 -0.00871810 + 8 2 N -0.13692377 -0.01795394 0.11223274 + 9 4 H -0.05921657 0.11423182 -0.04879375 + 10 4 H -0.08826944 0.06226222 0.01715086 + 11 4 H 0.06709989 -0.13374221 -0.17632401 + 12 4 H 0.14382300 0.04045066 0.10496734 + 13 1 O 0.00072072 -0.00517412 -0.00112924 + 14 2 N 0.00572738 -0.00646466 0.02482821 + 15 2 N 0.00989798 -0.00891856 0.00452821 + 16 2 N -0.00033713 0.00240666 -0.01321499 + 17 2 N 0.00422990 -0.00235901 -0.00763254 + 18 3 C -0.02351218 0.01698101 -0.00328730 + 19 1 O -0.07771674 -0.06073033 0.01092612 + 20 2 N 0.13716585 -0.01705686 -0.11261324 + 21 4 H 0.05921185 0.11423427 0.04879180 + 22 4 H 0.08826289 0.06230385 -0.01718246 + 23 4 H -0.06710509 -0.13376044 0.17635194 + 24 4 H -0.14385642 0.04045207 -0.10497403 + 25 1 O 0.00031697 -0.00971957 -0.00125299 + 26 2 N 0.00572203 0.00214062 0.02494391 + 27 2 N 0.01012520 0.00569676 0.00464505 + 28 2 N -0.00048045 -0.00170864 -0.01328223 + 29 2 N 0.00442453 0.00475066 -0.00784145 + 30 3 C -0.02370271 -0.01640760 -0.00319582 + 31 1 O -0.07776349 0.06423330 0.00876687 + 32 2 N 0.13690265 0.01797178 -0.11226994 + 33 4 H 0.05920361 -0.11421534 0.04878321 + 34 4 H 0.08828768 -0.06227694 -0.01714230 + 35 4 H -0.06710123 0.13373093 0.17632261 + 36 4 H -0.14383046 -0.04045157 -0.10495967 + 37 1 O -0.00076798 0.00533443 0.00149076 + 38 2 N -0.00575746 0.00665984 -0.02506294 + 39 2 N -0.00989697 0.00861533 -0.00483506 + 40 2 N 0.00021633 -0.00254927 0.01332476 + 41 2 N -0.00416062 0.00247354 0.00765799 + 42 3 C 0.02360045 -0.01697120 0.00336966 + 43 1 O 0.07767979 0.06074662 -0.01090952 + 44 2 N -0.13714671 0.01701064 0.11259832 + 45 4 H -0.05918266 -0.11427678 -0.04879922 + 46 4 H -0.08822778 -0.06227664 0.01716662 + 47 4 H 0.06707025 0.13376479 -0.17635463 + 48 4 H 0.14384068 -0.04044178 0.10495771 + 49 1 O -0.00032732 0.00971341 0.00129811 + 50 2 N -0.00566437 -0.00233532 -0.02507506 + 51 2 N -0.01002633 -0.00566778 -0.00469564 + 52 2 N 0.00025673 0.00171834 0.01332508 + 53 2 N -0.00432931 -0.00476676 0.00780860 + 54 3 C 0.02372212 0.01659505 0.00331018 + 55 1 O 0.07777536 -0.06430904 -0.00869711 + 56 2 N -0.13692092 -0.01785760 0.11219869 + 57 4 H -0.05921726 0.11423081 -0.04878096 + 58 4 H -0.08827504 0.06223501 0.01714954 + 59 4 H 0.06708886 -0.13376508 -0.17633742 + 60 4 H 0.14385099 0.04046602 0.10496771 + 61 1 O 0.00074626 -0.00523117 -0.00119397 + 62 2 N 0.00563151 -0.00665423 0.02487124 + 63 2 N 0.00987805 -0.00887770 0.00454511 + 64 2 N -0.00030781 0.00281982 -0.01322393 + 65 2 N 0.00442209 -0.00256175 -0.00767292 + 66 3 C -0.02358929 0.01696015 -0.00327126 + 67 1 O -0.07790934 -0.06069987 0.01097454 + 68 2 N 0.13731807 -0.01710011 -0.11264730 + 69 4 H 0.05921907 0.11424857 0.04879833 + 70 4 H 0.08829762 0.06226063 -0.01719423 + 71 4 H -0.06708091 -0.13376810 0.17635347 + 72 4 H -0.14387166 0.04046434 -0.10497097 + 73 1 O 0.00032764 -0.00962413 -0.00114812 + 74 2 N 0.00583322 0.00231721 0.02480240 + 75 2 N 0.00988319 0.00545079 0.00479993 + 76 2 N -0.00019421 -0.00161067 -0.01332816 + 77 2 N 0.00425946 0.00466954 -0.00782932 + 78 3 C -0.02375870 -0.01641407 -0.00332906 + 79 1 O -0.07775222 0.06424261 0.00869466 + 80 2 N 0.13688937 0.01793373 -0.11220638 + 81 4 H 0.05919131 -0.11418496 0.04877571 + 82 4 H 0.08827695 -0.06227219 -0.01714607 + 83 4 H -0.06709024 0.13373908 0.17633026 + 84 4 H -0.14381934 -0.04044170 -0.10494072 + 85 1 O -0.00077890 0.00516092 0.00133855 + 86 2 N -0.00591721 0.00680044 -0.02494740 + 87 2 N -0.00964618 0.00872441 -0.00490442 + 88 2 N 0.00020959 -0.00252477 0.01337396 + 89 2 N -0.00428306 0.00239610 0.00763266 + 90 3 C 0.02361913 -0.01700908 0.00344781 + 91 1 O 0.07770719 0.06070962 -0.01090419 + 92 2 N -0.13717357 0.01705012 0.11260247 + 93 4 H -0.05918860 -0.11424971 -0.04880127 + 94 4 H -0.08825947 -0.06227177 0.01716170 + 95 4 H 0.06709396 0.13376172 -0.17635627 + 96 4 H 0.14382774 -0.04044146 0.10496204 + 97 1 O -0.00032498 0.00972085 0.00140104 + 98 2 N -0.00577795 -0.00222307 -0.02509258 + 99 2 N -0.01009983 -0.00568712 -0.00470065 + 100 2 N 0.00040072 0.00172501 0.01331914 + 101 2 N -0.00433611 -0.00478348 0.00779267 + 102 3 C 0.02378652 0.01645037 0.00328983 + 103 1 O 0.07773025 -0.06428012 -0.00876113 + 104 2 N -0.13687097 -0.01784689 0.11229623 + 105 4 H -0.05918153 0.11421585 -0.04879847 + 106 4 H -0.08826557 0.06225531 0.01714425 + 107 4 H 0.06708592 -0.13376567 -0.17633961 + 108 4 H 0.14380242 0.04044885 0.10494346 + 109 1 O 0.00072597 -0.00521069 -0.00135972 + 110 2 N 0.00584380 -0.00672684 0.02488028 + 111 2 N 0.00991728 -0.00857748 0.00494632 + 112 2 N -0.00029111 0.00253468 -0.01343233 + 113 2 N 0.00429156 -0.00251893 -0.00764027 + 114 3 C -0.02384805 0.01708277 -0.00326621 + 115 1 O -0.07776439 -0.06069404 0.01089479 + 116 2 N 0.13724886 -0.01705253 -0.11260394 + 117 4 H 0.05918697 0.11420593 0.04878500 + 118 4 H 0.08825357 0.06226124 -0.01714144 + 119 4 H -0.06709534 -0.13370251 0.17633077 + 120 4 H -0.14381431 0.04043218 -0.10497617 + 121 1 O 0.00042015 -0.00979526 -0.00125347 + 122 2 N 0.00582135 0.00248329 0.02497617 + 123 2 N 0.00998346 0.00548623 0.00480722 + 124 2 N -0.00036957 -0.00161335 -0.01339143 + 125 2 N 0.00426731 0.00482438 -0.00773915 + 126 3 C -0.02376183 -0.01660822 -0.00337433 + 127 1 O -0.07779418 0.06422593 0.00878026 + 128 2 N 0.13693999 0.01795932 -0.11231853 + 129 4 H 0.05922550 -0.11421431 0.04878888 + 130 4 H 0.08827743 -0.06226633 -0.01712541 + 131 4 H -0.06710141 0.13377446 0.17633164 + 132 4 H -0.14383022 -0.04046457 -0.10495238 + 133 1 O -0.00071680 0.00524099 0.00137915 + 134 2 N -0.00572415 0.00656280 -0.02500447 + 135 2 N -0.00981904 0.00889773 -0.00453056 + 136 2 N 0.00030666 -0.00272699 0.01328030 + 137 2 N -0.00440475 0.00253778 0.00764551 + 138 3 C 0.02376719 -0.01711156 0.00315845 + 139 1 O 0.07770600 0.06064711 -0.01089575 + 140 2 N -0.13720499 0.01703528 0.11254674 + 141 4 H -0.05916629 -0.11420469 -0.04878459 + 142 4 H -0.08818148 -0.06224367 0.01718329 + 143 4 H 0.06706996 0.13374767 -0.17634259 + 144 4 H 0.14379747 -0.04041582 0.10496526 + 145 1 O -0.00034763 0.00959759 0.00133358 + 146 2 N -0.00575945 -0.00223425 -0.02505228 + 147 2 N -0.01009539 -0.00546941 -0.00473735 + 148 2 N 0.00048939 0.00167280 0.01336939 + 149 2 N -0.00442412 -0.00484447 0.00781795 + 150 3 C 0.02369313 0.01649486 0.00334004 + 151 1 O 0.07779071 -0.06425336 -0.00879169 + 152 2 N -0.13693639 -0.01793144 0.11228245 + 153 4 H -0.05918589 0.11423796 -0.04878958 + 154 4 H -0.08825569 0.06226774 0.01715362 + 155 4 H 0.06708268 -0.13375875 -0.17632786 + 156 4 H 0.14382241 0.04045273 0.10496523 + 157 1 O 0.00077714 -0.00524424 -0.00138389 + 158 2 N 0.00563565 -0.00662443 0.02498247 + 159 2 N 0.01000989 -0.00869832 0.00467167 + 160 2 N -0.00028338 0.00257879 -0.01323437 + 161 2 N 0.00419503 -0.00256386 -0.00775315 + 162 3 C -0.02369244 0.01713698 -0.00314210 + 163 1 O -0.07772051 -0.06062433 0.01095495 + 164 2 N 0.13717977 -0.01707940 -0.11260246 + 165 4 H 0.05919827 0.11417630 0.04877716 + 166 4 H 0.08819998 0.06226092 -0.01718020 + 167 4 H -0.06708476 -0.13373969 0.17630868 + 168 4 H -0.14381632 0.04044257 -0.10495367 + 169 1 O 0.00032918 -0.00977201 -0.00123031 + 170 2 N 0.00579082 0.00242927 0.02489293 + 171 2 N 0.00999779 0.00563519 0.00477794 + 172 2 N -0.00030622 -0.00167589 -0.01338611 + 173 2 N 0.00434528 0.00453903 -0.00764556 + 174 3 C -0.02369141 -0.01640814 -0.00346286 + 175 1 O -0.07775729 0.06426600 0.00870560 + 176 2 N 0.13693918 0.01791931 -0.11222785 + 177 4 H 0.05917434 -0.11424786 0.04880787 + 178 4 H 0.08822108 -0.06223804 -0.01714987 + 179 4 H -0.06709796 0.13375710 0.17635797 + 180 4 H -0.14382432 -0.04045904 -0.10498005 + 181 1 O -0.00065793 0.00517282 0.00149922 + 182 2 N -0.00588206 0.00675527 -0.02509373 + 183 2 N -0.00984531 0.00882252 -0.00473867 + 184 2 N 0.00031061 -0.00279512 0.01336795 + 185 2 N -0.00433538 0.00269312 0.00763917 + 186 3 C 0.02378282 -0.01720130 0.00320664 + 187 1 O 0.07772809 0.06064115 -0.01092769 + 188 2 N -0.13719154 0.01708426 0.11259017 + 189 4 H -0.05921525 -0.11418526 -0.04876006 + 190 4 H -0.08820517 -0.06224233 0.01714766 + 191 4 H 0.06711521 0.13368386 -0.17631838 + 192 4 H 0.14378584 -0.04042423 0.10496403 + SUM OF ATOMIC FORCES -0.00000151 0.00001694 -0.00000956 0.00001951 + + MD_ENERGIES| Initialization proceeding + + + ******************************** GO CP2K GO! ********************************** + INITIAL POTENTIAL ENERGY[hartree] = -0.143489043043E+04 + INITIAL KINETIC ENERGY[hartree] = 0.270509287453E+00 + INITIAL TEMPERATURE[K] = 298.150 + INITIAL BAROSTAT TEMP[K] = 0.298150000000E+03 + INITIAL PRESSURE[bar] = 0.171822378361E+06 + INITIAL VOLUME[bohr^3] = 0.112794792974E+05 + INITIAL CELL LNTHS[bohr] = 0.2056324E+02 0.2220693E+02 0.2479774E+02 + INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9507100E+02 0.9000000E+02 + ******************************** GO CP2K GO! ********************************** + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 777680 cutoff [a.u.] 150.00 + count for grid 2: 351808 cutoff [a.u.] 50.00 + count for grid 3: 223976 cutoff [a.u.] 16.67 + count for grid 4: 98608 cutoff [a.u.] 5.56 + total gridlevel count : 1452072 + + PW_GRID| Information for grid number 5 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 150.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -60 59 Points: 120 + PW_GRID| Bounds 2 -62 62 Points: 125 + PW_GRID| Bounds 3 -72 71 Points: 144 + PW_GRID| Volume element (a.u.^3) 0.5222E-02 Volume (a.u.^3) 11280.2373 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 60000.0 60000 60000 + PW_GRID| G-Rays 500.0 500 500 + PW_GRID| Real Space Points 60000.0 72000 54000 + + PW_GRID| Information for grid number 6 + PW_GRID| Number of the reference grid 5 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 50.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -36 35 Points: 72 + PW_GRID| Bounds 2 -36 35 Points: 72 + PW_GRID| Bounds 3 -40 39 Points: 80 + PW_GRID| Volume element (a.u.^3) 0.2720E-01 Volume (a.u.^3) 11280.2373 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 11520.0 11592 11448 + PW_GRID| G-Rays 160.0 161 159 + PW_GRID| Real Space Points 11520.0 11520 11520 + + PW_GRID| Information for grid number 7 + PW_GRID| Number of the reference grid 5 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 16.7 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -20 19 Points: 40 + PW_GRID| Bounds 2 -22 22 Points: 45 + PW_GRID| Bounds 3 -22 22 Points: 45 + PW_GRID| Volume element (a.u.^3) 0.1393 Volume (a.u.^3) 11280.2373 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 2250.0 2320 2200 + PW_GRID| G-Rays 56.2 58 55 + PW_GRID| Real Space Points 2250.0 4050 2025 + + PW_GRID| Information for grid number 8 + PW_GRID| Number of the reference grid 5 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 6 6 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 5.6 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -12 11 Points: 24 + PW_GRID| Bounds 2 -12 11 Points: 24 + PW_GRID| Bounds 3 -13 13 Points: 27 + PW_GRID| Volume element (a.u.^3) 0.7253 Volume (a.u.^3) 11280.2373 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 432.0 456 384 + PW_GRID| G-Rays 18.0 19 16 + PW_GRID| Real Space Points 432.0 432 432 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 5 + RS_GRID| Bounds 1 -60 59 Points: 120 + RS_GRID| Bounds 2 -62 62 Points: 125 + RS_GRID| Bounds 3 -72 71 Points: 144 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 23 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 23 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 66.8 67 66 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 70.0 70 70 + + RS_GRID| Information for grid number 6 + RS_GRID| Bounds 1 -36 35 Points: 72 + RS_GRID| Bounds 2 -36 35 Points: 72 + RS_GRID| Bounds 3 -40 39 Points: 80 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 7 + RS_GRID| Bounds 1 -20 19 Points: 40 + RS_GRID| Bounds 2 -22 22 Points: 45 + RS_GRID| Bounds 3 -22 22 Points: 45 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 8 + RS_GRID| Bounds 1 -12 11 Points: 24 + RS_GRID| Bounds 2 -12 11 Points: 24 + RS_GRID| Bounds 3 -13 13 Points: 27 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + Number of electrons: 720 + Number of occupied orbitals: 360 + Number of molecular orbitals: 360 + + Number of orbital functions: 1984 + Number of independent orbital functions: 1984 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 0 + + B(1) = 1.000000 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_ALL : diagonalization, state selective + Precond_solver : DEFAULT + stepsize : 0.15000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.15E+00 1.0 0.00029590 -1435.1059599564 -1.44E+03 + 2 OT DIIS 0.15E+00 1.1 0.00013160 -1435.1114691207 -5.51E-03 + 3 OT DIIS 0.15E+00 1.1 0.00009415 -1435.1122372590 -7.68E-04 + 4 OT DIIS 0.15E+00 1.2 0.00006031 -1435.1124819526 -2.45E-04 + 5 OT DIIS 0.15E+00 1.2 0.00002054 -1435.1125460855 -6.41E-05 + 6 OT DIIS 0.15E+00 1.1 0.00000667 -1435.1125534441 -7.36E-06 + + *** SCF run converged in 6 steps *** + + + Electronic density on regular grids: -719.9999999602 0.0000000398 + Core density on regular grids: 719.9999999719 -0.0000000281 + Total charge density on r-space grids: 0.0000000117 + Total charge density g-space grids: 0.0000000117 + + Overlap energy of the core charge distribution: 0.00015610746157 + Self energy of the core charge distribution: -3620.51859390348045 + Core Hamiltonian energy: 1073.28397137969114 + Hartree energy: 1480.88382660032994 + Exchange-correlation energy: -368.20901140067139 + Dispersion energy: -0.55290222742728 + + Total energy: -1435.11255344409665 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 O 1 6.455506 -0.455506 + 2 N 2 4.832166 0.167834 + 3 N 2 5.117517 -0.117517 + 4 N 2 5.142419 -0.142419 + 5 N 2 5.213018 -0.213018 + 6 C 3 3.950688 0.049312 + 7 O 1 6.195184 -0.195184 + 8 N 2 4.463133 0.536867 + 9 H 4 0.907784 0.092216 + 10 H 4 0.894648 0.105352 + 11 H 4 0.917000 0.083000 + 12 H 4 0.913812 0.086188 + 13 O 1 6.452982 -0.452982 + 14 N 2 4.832971 0.167029 + 15 N 2 5.120768 -0.120768 + 16 N 2 5.143203 -0.143203 + 17 N 2 5.209497 -0.209497 + 18 C 3 3.951354 0.048646 + 19 O 1 6.203363 -0.203363 + 20 N 2 4.456756 0.543244 + 21 H 4 0.908852 0.091148 + 22 H 4 0.890066 0.109934 + 23 H 4 0.914689 0.085311 + 24 H 4 0.917412 0.082588 + 25 O 1 6.455110 -0.455110 + 26 N 2 4.831293 0.168707 + 27 N 2 5.121035 -0.121035 + 28 N 2 5.142925 -0.142925 + 29 N 2 5.207926 -0.207926 + 30 C 3 3.951732 0.048268 + 31 O 1 6.187383 -0.187383 + 32 N 2 4.454171 0.545829 + 33 H 4 0.913583 0.086417 + 34 H 4 0.899995 0.100005 + 35 H 4 0.915918 0.084082 + 36 H 4 0.914599 0.085401 + 37 O 1 6.454225 -0.454225 + 38 N 2 4.830489 0.169511 + 39 N 2 5.120782 -0.120782 + 40 N 2 5.143047 -0.143047 + 41 N 2 5.210287 -0.210287 + 42 C 3 3.951870 0.048130 + 43 O 1 6.194289 -0.194289 + 44 N 2 4.466580 0.533420 + 45 H 4 0.906623 0.093377 + 46 H 4 0.894482 0.105518 + 47 H 4 0.915849 0.084151 + 48 H 4 0.913069 0.086931 + 49 O 1 6.452223 -0.452223 + 50 N 2 4.830927 0.169073 + 51 N 2 5.119278 -0.119278 + 52 N 2 5.146824 -0.146824 + 53 N 2 5.210450 -0.210450 + 54 C 3 3.951456 0.048544 + 55 O 1 6.190310 -0.190310 + 56 N 2 4.461501 0.538499 + 57 H 4 0.908345 0.091655 + 58 H 4 0.897873 0.102127 + 59 H 4 0.915853 0.084147 + 60 H 4 0.913372 0.086628 + 61 O 1 6.449446 -0.449446 + 62 N 2 4.829431 0.170569 + 63 N 2 5.119638 -0.119638 + 64 N 2 5.146386 -0.146386 + 65 N 2 5.211628 -0.211628 + 66 C 3 3.952409 0.047591 + 67 O 1 6.197050 -0.197050 + 68 N 2 4.454512 0.545488 + 69 H 4 0.912434 0.087566 + 70 H 4 0.894142 0.105858 + 71 H 4 0.915363 0.084637 + 72 H 4 0.915726 0.084274 + 73 O 1 6.457783 -0.457783 + 74 N 2 4.833236 0.166764 + 75 N 2 5.117648 -0.117648 + 76 N 2 5.143859 -0.143859 + 77 N 2 5.213001 -0.213001 + 78 C 3 3.949375 0.050625 + 79 O 1 6.190813 -0.190813 + 80 N 2 4.455834 0.544166 + 81 H 4 0.909745 0.090255 + 82 H 4 0.897883 0.102117 + 83 H 4 0.915576 0.084424 + 84 H 4 0.916576 0.083424 + 85 O 1 6.455402 -0.455402 + 86 N 2 4.830686 0.169314 + 87 N 2 5.120836 -0.120836 + 88 N 2 5.145001 -0.145001 + 89 N 2 5.210944 -0.210944 + 90 C 3 3.951021 0.048979 + 91 O 1 6.189860 -0.189860 + 92 N 2 4.458207 0.541793 + 93 H 4 0.910511 0.089489 + 94 H 4 0.897533 0.102467 + 95 H 4 0.915350 0.084650 + 96 H 4 0.915384 0.084616 + 97 O 1 6.452966 -0.452966 + 98 N 2 4.831321 0.168679 + 99 N 2 5.118852 -0.118852 + 100 N 2 5.146834 -0.146834 + 101 N 2 5.210948 -0.210948 + 102 C 3 3.950755 0.049245 + 103 O 1 6.190669 -0.190669 + 104 N 2 4.467155 0.532845 + 105 H 4 0.910987 0.089013 + 106 H 4 0.896389 0.103611 + 107 H 4 0.912585 0.087415 + 108 H 4 0.911559 0.088441 + 109 O 1 6.452213 -0.452213 + 110 N 2 4.830803 0.169197 + 111 N 2 5.120407 -0.120407 + 112 N 2 5.142613 -0.142613 + 113 N 2 5.213674 -0.213674 + 114 C 3 3.953144 0.046856 + 115 O 1 6.190495 -0.190495 + 116 N 2 4.459882 0.540118 + 117 H 4 0.910116 0.089884 + 118 H 4 0.897227 0.102773 + 119 H 4 0.915361 0.084639 + 120 H 4 0.913961 0.086039 + 121 O 1 6.450301 -0.450301 + 122 N 2 4.830301 0.169699 + 123 N 2 5.118817 -0.118817 + 124 N 2 5.143939 -0.143939 + 125 N 2 5.213152 -0.213152 + 126 C 3 3.953409 0.046591 + 127 O 1 6.192961 -0.192961 + 128 N 2 4.455118 0.544882 + 129 H 4 0.911444 0.088556 + 130 H 4 0.896587 0.103413 + 131 H 4 0.915313 0.084687 + 132 H 4 0.915615 0.084385 + 133 O 1 6.452875 -0.452875 + 134 N 2 4.829740 0.170260 + 135 N 2 5.121706 -0.121706 + 136 N 2 5.142705 -0.142705 + 137 N 2 5.211749 -0.211749 + 138 C 3 3.952871 0.047129 + 139 O 1 6.201476 -0.201476 + 140 N 2 4.454075 0.545925 + 141 H 4 0.907765 0.092235 + 142 H 4 0.891425 0.108575 + 143 H 4 0.916627 0.083373 + 144 H 4 0.917991 0.082009 + 145 O 1 6.452838 -0.452838 + 146 N 2 4.826986 0.173014 + 147 N 2 5.123132 -0.123132 + 148 N 2 5.145737 -0.145737 + 149 N 2 5.208748 -0.208748 + 150 C 3 3.952773 0.047227 + 151 O 1 6.192772 -0.192772 + 152 N 2 4.470139 0.529861 + 153 H 4 0.904627 0.095373 + 154 H 4 0.895630 0.104370 + 155 H 4 0.912379 0.087621 + 156 H 4 0.914796 0.085204 + 157 O 1 6.452860 -0.452860 + 158 N 2 4.832506 0.167494 + 159 N 2 5.120255 -0.120255 + 160 N 2 5.143562 -0.143562 + 161 N 2 5.211333 -0.211333 + 162 C 3 3.952655 0.047345 + 163 O 1 6.187997 -0.187997 + 164 N 2 4.455847 0.544153 + 165 H 4 0.911264 0.088736 + 166 H 4 0.899974 0.100026 + 167 H 4 0.916554 0.083446 + 168 H 4 0.915124 0.084876 + 169 O 1 6.452167 -0.452167 + 170 N 2 4.833725 0.166275 + 171 N 2 5.124415 -0.124415 + 172 N 2 5.141558 -0.141558 + 173 N 2 5.208078 -0.208078 + 174 C 3 3.952163 0.047837 + 175 O 1 6.201481 -0.201481 + 176 N 2 4.456388 0.543612 + 177 H 4 0.912056 0.087944 + 178 H 4 0.890940 0.109060 + 179 H 4 0.916979 0.083021 + 180 H 4 0.913327 0.086673 + 181 O 1 6.454875 -0.454875 + 182 N 2 4.826482 0.173518 + 183 N 2 5.118966 -0.118966 + 184 N 2 5.146935 -0.146935 + 185 N 2 5.211019 -0.211019 + 186 C 3 3.952647 0.047353 + 187 O 1 6.194928 -0.194928 + 188 N 2 4.448793 0.551207 + 189 H 4 0.910347 0.089653 + 190 H 4 0.895773 0.104227 + 191 H 4 0.918164 0.081836 + 192 H 4 0.917738 0.082262 + # Total charge 720.000000 0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Net charge + 1 O 1 6.000 6.660 -0.660 + 2 N 2 5.000 4.849 0.151 + 3 N 2 5.000 5.155 -0.155 + 4 N 2 5.000 5.150 -0.150 + 5 N 2 5.000 5.290 -0.290 + 6 C 3 4.000 3.787 0.213 + 7 O 1 6.000 6.595 -0.595 + 8 N 2 5.000 5.606 -0.606 + 9 H 4 1.000 0.483 0.517 + 10 H 4 1.000 0.433 0.567 + 11 H 4 1.000 0.506 0.494 + 12 H 4 1.000 0.488 0.512 + 13 O 1 6.000 6.657 -0.657 + 14 N 2 5.000 4.850 0.150 + 15 N 2 5.000 5.156 -0.156 + 16 N 2 5.000 5.150 -0.150 + 17 N 2 5.000 5.288 -0.288 + 18 C 3 4.000 3.787 0.213 + 19 O 1 6.000 6.598 -0.598 + 20 N 2 5.000 5.604 -0.604 + 21 H 4 1.000 0.483 0.517 + 22 H 4 1.000 0.431 0.569 + 23 H 4 1.000 0.500 0.500 + 24 H 4 1.000 0.495 0.505 + 25 O 1 6.000 6.658 -0.658 + 26 N 2 5.000 4.848 0.152 + 27 N 2 5.000 5.156 -0.156 + 28 N 2 5.000 5.150 -0.150 + 29 N 2 5.000 5.287 -0.287 + 30 C 3 4.000 3.787 0.213 + 31 O 1 6.000 6.590 -0.590 + 32 N 2 5.000 5.603 -0.603 + 33 H 4 1.000 0.488 0.512 + 34 H 4 1.000 0.439 0.561 + 35 H 4 1.000 0.503 0.497 + 36 H 4 1.000 0.489 0.511 + 37 O 1 6.000 6.658 -0.658 + 38 N 2 5.000 4.848 0.152 + 39 N 2 5.000 5.155 -0.155 + 40 N 2 5.000 5.150 -0.150 + 41 N 2 5.000 5.289 -0.289 + 42 C 3 4.000 3.788 0.212 + 43 O 1 6.000 6.597 -0.597 + 44 N 2 5.000 5.607 -0.607 + 45 H 4 1.000 0.482 0.518 + 46 H 4 1.000 0.434 0.566 + 47 H 4 1.000 0.503 0.497 + 48 H 4 1.000 0.487 0.513 + 49 O 1 6.000 6.657 -0.657 + 50 N 2 5.000 4.848 0.152 + 51 N 2 5.000 5.154 -0.154 + 52 N 2 5.000 5.153 -0.153 + 53 N 2 5.000 5.289 -0.289 + 54 C 3 4.000 3.787 0.213 + 55 O 1 6.000 6.594 -0.594 + 56 N 2 5.000 5.605 -0.605 + 57 H 4 1.000 0.483 0.517 + 58 H 4 1.000 0.437 0.563 + 59 H 4 1.000 0.502 0.498 + 60 H 4 1.000 0.489 0.511 + 61 O 1 6.000 6.658 -0.658 + 62 N 2 5.000 4.847 0.153 + 63 N 2 5.000 5.155 -0.155 + 64 N 2 5.000 5.152 -0.152 + 65 N 2 5.000 5.289 -0.289 + 66 C 3 4.000 3.788 0.212 + 67 O 1 6.000 6.595 -0.595 + 68 N 2 5.000 5.603 -0.603 + 69 H 4 1.000 0.486 0.514 + 70 H 4 1.000 0.434 0.566 + 71 H 4 1.000 0.502 0.498 + 72 H 4 1.000 0.491 0.509 + 73 O 1 6.000 6.659 -0.659 + 74 N 2 5.000 4.850 0.150 + 75 N 2 5.000 5.155 -0.155 + 76 N 2 5.000 5.150 -0.150 + 77 N 2 5.000 5.291 -0.291 + 78 C 3 4.000 3.786 0.214 + 79 O 1 6.000 6.593 -0.593 + 80 N 2 5.000 5.602 -0.602 + 81 H 4 1.000 0.484 0.516 + 82 H 4 1.000 0.437 0.563 + 83 H 4 1.000 0.501 0.499 + 84 H 4 1.000 0.495 0.505 + 85 O 1 6.000 6.657 -0.657 + 86 N 2 5.000 4.848 0.152 + 87 N 2 5.000 5.155 -0.155 + 88 N 2 5.000 5.151 -0.151 + 89 N 2 5.000 5.289 -0.289 + 90 C 3 4.000 3.788 0.212 + 91 O 1 6.000 6.592 -0.592 + 92 N 2 5.000 5.605 -0.605 + 93 H 4 1.000 0.485 0.515 + 94 H 4 1.000 0.437 0.563 + 95 H 4 1.000 0.502 0.498 + 96 H 4 1.000 0.491 0.509 + 97 O 1 6.000 6.657 -0.657 + 98 N 2 5.000 4.849 0.151 + 99 N 2 5.000 5.154 -0.154 + 100 N 2 5.000 5.152 -0.152 + 101 N 2 5.000 5.289 -0.289 + 102 C 3 4.000 3.787 0.213 + 103 O 1 6.000 6.593 -0.593 + 104 N 2 5.000 5.610 -0.610 + 105 H 4 1.000 0.486 0.514 + 106 H 4 1.000 0.436 0.564 + 107 H 4 1.000 0.497 0.503 + 108 H 4 1.000 0.486 0.514 + 109 O 1 6.000 6.656 -0.656 + 110 N 2 5.000 4.847 0.153 + 111 N 2 5.000 5.157 -0.157 + 112 N 2 5.000 5.149 -0.149 + 113 N 2 5.000 5.291 -0.291 + 114 C 3 4.000 3.789 0.211 + 115 O 1 6.000 6.594 -0.594 + 116 N 2 5.000 5.604 -0.604 + 117 H 4 1.000 0.485 0.515 + 118 H 4 1.000 0.437 0.563 + 119 H 4 1.000 0.501 0.499 + 120 H 4 1.000 0.490 0.510 + 121 O 1 6.000 6.659 -0.659 + 122 N 2 5.000 4.847 0.153 + 123 N 2 5.000 5.156 -0.156 + 124 N 2 5.000 5.150 -0.150 + 125 N 2 5.000 5.290 -0.290 + 126 C 3 4.000 3.790 0.210 + 127 O 1 6.000 6.594 -0.594 + 128 N 2 5.000 5.603 -0.603 + 129 H 4 1.000 0.486 0.514 + 130 H 4 1.000 0.436 0.564 + 131 H 4 1.000 0.502 0.498 + 132 H 4 1.000 0.491 0.509 + 133 O 1 6.000 6.657 -0.657 + 134 N 2 5.000 4.847 0.153 + 135 N 2 5.000 5.157 -0.157 + 136 N 2 5.000 5.149 -0.149 + 137 N 2 5.000 5.290 -0.290 + 138 C 3 4.000 3.789 0.211 + 139 O 1 6.000 6.597 -0.597 + 140 N 2 5.000 5.601 -0.601 + 141 H 4 1.000 0.481 0.519 + 142 H 4 1.000 0.432 0.568 + 143 H 4 1.000 0.503 0.497 + 144 H 4 1.000 0.497 0.503 + 145 O 1 6.000 6.659 -0.659 + 146 N 2 5.000 4.845 0.155 + 147 N 2 5.000 5.157 -0.157 + 148 N 2 5.000 5.151 -0.151 + 149 N 2 5.000 5.287 -0.287 + 150 C 3 4.000 3.789 0.211 + 151 O 1 6.000 6.596 -0.596 + 152 N 2 5.000 5.608 -0.608 + 153 H 4 1.000 0.479 0.521 + 154 H 4 1.000 0.435 0.565 + 155 H 4 1.000 0.498 0.502 + 156 H 4 1.000 0.491 0.509 + 157 O 1 6.000 6.657 -0.657 + 158 N 2 5.000 4.849 0.151 + 159 N 2 5.000 5.156 -0.156 + 160 N 2 5.000 5.151 -0.151 + 161 N 2 5.000 5.288 -0.288 + 162 C 3 4.000 3.788 0.212 + 163 O 1 6.000 6.591 -0.591 + 164 N 2 5.000 5.603 -0.603 + 165 H 4 1.000 0.485 0.515 + 166 H 4 1.000 0.439 0.561 + 167 H 4 1.000 0.504 0.496 + 168 H 4 1.000 0.490 0.510 + 169 O 1 6.000 6.658 -0.658 + 170 N 2 5.000 4.849 0.151 + 171 N 2 5.000 5.158 -0.158 + 172 N 2 5.000 5.150 -0.150 + 173 N 2 5.000 5.286 -0.286 + 174 C 3 4.000 3.789 0.211 + 175 O 1 6.000 6.597 -0.597 + 176 N 2 5.000 5.605 -0.605 + 177 H 4 1.000 0.487 0.513 + 178 H 4 1.000 0.431 0.569 + 179 H 4 1.000 0.504 0.496 + 180 H 4 1.000 0.487 0.513 + 181 O 1 6.000 6.659 -0.659 + 182 N 2 5.000 4.846 0.154 + 183 N 2 5.000 5.156 -0.156 + 184 N 2 5.000 5.151 -0.151 + 185 N 2 5.000 5.288 -0.288 + 186 C 3 4.000 3.789 0.211 + 187 O 1 6.000 6.593 -0.593 + 188 N 2 5.000 5.598 -0.598 + 189 H 4 1.000 0.484 0.516 + 190 H 4 1.000 0.436 0.564 + 191 H 4 1.000 0.508 0.492 + 192 H 4 1.000 0.494 0.506 + + Total Charge -0.000 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1435.112554337479651 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O -0.00201595 0.00938209 0.00201187 + 2 2 N -0.00601932 -0.00195957 -0.02801405 + 3 2 N -0.00981842 -0.00591003 -0.00820621 + 4 2 N 0.00303371 0.00435165 0.01532800 + 5 2 N -0.00457295 -0.00449300 0.00899122 + 6 3 C 0.02038751 0.01293284 0.00535989 + 7 1 O 0.06971962 -0.05974361 -0.00792273 + 8 2 N -0.11255623 0.00368039 0.11526583 + 9 4 H -0.04906871 0.09419560 -0.03974876 + 10 4 H -0.07886051 0.05595524 0.01564037 + 11 4 H 0.06270762 -0.12530090 -0.16592061 + 12 4 H 0.11193797 0.03164930 0.08272939 + 13 1 O 0.00000603 -0.00473252 -0.00228871 + 14 2 N 0.00621307 -0.00732227 0.02455657 + 15 2 N 0.00792410 -0.00763353 0.00647449 + 16 2 N 0.00134409 0.00166193 -0.01344967 + 17 2 N 0.00264511 -0.00137743 -0.01212385 + 18 3 C -0.02098113 0.01541170 0.00055070 + 19 1 O -0.06132564 -0.04383788 0.00849065 + 20 2 N 0.12721228 -0.02566931 -0.08033022 + 21 4 H 0.05169985 0.09888007 0.04359207 + 22 4 H 0.07038771 0.04726397 -0.01444003 + 23 4 H -0.05323336 -0.10840723 0.14357555 + 24 4 H -0.13789524 0.03684890 -0.10000455 + 25 1 O 0.00157071 -0.00987246 -0.00228963 + 26 2 N 0.00731663 0.00320843 0.02710626 + 27 2 N 0.00809843 0.00414968 0.00529849 + 28 2 N 0.00207787 -0.00012074 -0.01331272 + 29 2 N 0.00183834 0.00304141 -0.01082035 + 30 3 C -0.02236780 -0.01426769 -0.00142973 + 31 1 O -0.08923048 0.06829783 0.01147065 + 32 2 N 0.10514085 0.03605186 -0.11184549 + 33 4 H 0.06254462 -0.12116191 0.05065786 + 34 4 H 0.09631798 -0.06952791 -0.01730668 + 35 4 H -0.05787174 0.11794542 0.15509355 + 36 4 H -0.12058296 -0.03252325 -0.08890070 + 37 1 O -0.00069507 0.00553087 0.00230779 + 38 2 N -0.00591282 0.00740223 -0.02534131 + 39 2 N -0.00888161 0.00833020 -0.00421093 + 40 2 N -0.00095172 -0.00255605 0.01216891 + 41 2 N -0.00234817 0.00252788 0.00568640 + 42 3 C 0.02156423 -0.01639353 0.00517119 + 43 1 O 0.06789867 0.05669584 -0.00911489 + 44 2 N -0.10623612 0.00007821 0.10377647 + 45 4 H -0.04701245 -0.09021418 -0.04013957 + 46 4 H -0.07999102 -0.05547430 0.01682289 + 47 4 H 0.05938777 0.11603108 -0.15408870 + 48 4 H 0.10998025 -0.03178186 0.08100861 + 49 1 O -0.00042549 0.00866437 -0.00014068 + 50 2 N -0.00596661 -0.00217667 -0.02347040 + 51 2 N -0.00620019 -0.00315051 -0.00155136 + 52 2 N 0.00199195 0.00302780 0.01113266 + 53 2 N -0.00710380 -0.00686534 0.01011323 + 54 3 C 0.01825046 0.01353619 -0.00064563 + 55 1 O 0.07971979 -0.06565541 -0.00905791 + 56 2 N -0.11017348 -0.01082467 0.10411625 + 57 4 H -0.05030541 0.09807582 -0.04176555 + 58 4 H -0.08901024 0.06303111 0.01674567 + 59 4 H 0.05728575 -0.11579013 -0.15489080 + 60 4 H 0.11756571 0.03226829 0.08567121 + 61 1 O 0.00123778 -0.00531285 0.00315242 + 62 2 N 0.00262897 -0.00368321 0.01677482 + 63 2 N 0.01200169 -0.01001081 0.00539935 + 64 2 N 0.00021686 0.00200047 -0.01494934 + 65 2 N 0.00582980 -0.00288571 -0.00974703 + 66 3 C -0.02603539 0.01775289 0.00394672 + 67 1 O -0.06525492 -0.05524632 0.00905150 + 68 2 N 0.10777613 -0.02690222 -0.09728409 + 69 4 H 0.05583786 0.11092676 0.04768602 + 70 4 H 0.07848683 0.05443282 -0.01702616 + 71 4 H -0.05694849 -0.11447989 0.15046699 + 72 4 H -0.12365809 0.03620429 -0.09102097 + 73 1 O 0.00150742 -0.00950444 -0.00574579 + 74 2 N 0.00617670 0.00246877 0.03022581 + 75 2 N 0.00915740 0.00602439 0.00782563 + 76 2 N -0.00268320 -0.00437264 -0.01271926 + 77 2 N 0.00420669 0.00520602 -0.01428218 + 78 3 C -0.01864965 -0.01384718 0.00005663 + 79 1 O -0.07824838 0.06557688 0.00724629 + 80 2 N 0.12310806 0.02478497 -0.08501066 + 81 4 H 0.05408332 -0.10265531 0.04610454 + 82 4 H 0.08890465 -0.06249151 -0.01666156 + 83 4 H -0.05583787 0.11181589 0.14741828 + 84 4 H -0.13697548 -0.03771288 -0.09972325 + 85 1 O -0.00194535 0.00504568 0.00190807 + 86 2 N -0.00575555 0.00710539 -0.02707932 + 87 2 N -0.00916779 0.00875342 -0.00293629 + 88 2 N -0.00064967 -0.00217552 0.01076506 + 89 2 N -0.00335456 0.00219353 0.01009151 + 90 3 C 0.02573836 -0.01859161 0.00173987 + 91 1 O 0.08019424 0.05965811 -0.01161072 + 92 2 N -0.11349145 0.02321371 0.09720167 + 93 4 H -0.05554980 -0.10483424 -0.04575103 + 94 4 H -0.08970944 -0.06311383 0.01687688 + 95 4 H 0.05754393 0.11501415 -0.14932590 + 96 4 H 0.12516201 -0.03520467 0.09160814 + 97 1 O 0.00138693 0.01015353 0.00144270 + 98 2 N -0.00862670 -0.00305115 -0.02343975 + 99 2 N -0.00808407 -0.00395591 -0.00264214 + 100 2 N 0.00151452 0.00195401 0.01321878 + 101 2 N -0.01010972 -0.00749288 0.00991797 + 102 3 C 0.02818548 0.01774233 -0.00222763 + 103 1 O 0.07567437 -0.05995589 -0.00893958 + 104 2 N -0.08430524 -0.03625335 0.09442884 + 105 4 H -0.05723367 0.10829038 -0.04757876 + 106 4 H -0.08572553 0.05967062 0.01758994 + 107 4 H 0.05045822 -0.10026450 -0.13319970 + 108 4 H 0.10667790 0.02965494 0.07887256 + 109 1 O 0.00390532 -0.00552837 -0.00010183 + 110 2 N 0.00273043 -0.00435195 0.01956250 + 111 2 N 0.01579688 -0.01221492 0.00960479 + 112 2 N -0.00322400 0.00372439 -0.01214073 + 113 2 N 0.00284035 -0.00038905 -0.00744659 + 114 3 C -0.02377011 0.01624116 -0.00472990 + 115 1 O -0.07730768 -0.06010965 0.00927883 + 116 2 N 0.10647946 -0.01923331 -0.09913301 + 117 4 H 0.05482247 0.10306475 0.04603744 + 118 4 H 0.08830312 0.06162378 -0.01645838 + 119 4 H -0.05785284 -0.11366373 0.14828157 + 120 4 H -0.11954299 0.03398909 -0.08717208 + 121 1 O 0.00141429 -0.00908726 0.00186238 + 122 2 N 0.00182079 -0.00012668 0.01795490 + 123 2 N 0.01351450 0.00840220 0.00872363 + 124 2 N -0.00162588 -0.00321538 -0.01487028 + 125 2 N 0.00205817 0.00371021 -0.00363632 + 126 3 C -0.02020604 -0.01410313 -0.00569960 + 127 1 O -0.07633775 0.06155646 0.00623618 + 128 2 N 0.11095873 0.02572190 -0.09882933 + 129 4 H 0.05609767 -0.10762912 0.04698610 + 130 4 H 0.08566933 -0.05912311 -0.01668983 + 131 4 H -0.05674265 0.11442186 0.15262292 + 132 4 H -0.12453733 -0.03595655 -0.09128820 + 133 1 O -0.00043488 0.00538053 0.00147898 + 134 2 N -0.00593953 0.00566493 -0.02425836 + 135 2 N -0.00889005 0.00877720 -0.00280539 + 136 2 N -0.00102657 -0.00200136 0.01282700 + 137 2 N -0.00388884 0.00269397 0.00256812 + 138 3 C 0.02464348 -0.01736176 0.00628065 + 139 1 O 0.06287492 0.04885164 -0.00790533 + 140 2 N -0.14173089 0.00861195 0.08623832 + 141 4 H -0.04824482 -0.09078324 -0.04101594 + 142 4 H -0.07348785 -0.04960648 0.01502827 + 143 4 H 0.06041271 0.11977574 -0.15790537 + 144 4 H 0.14391784 -0.04195528 0.10489934 + 145 1 O -0.00088628 0.00977514 -0.00131337 + 146 2 N -0.00545112 -0.00162055 -0.02440239 + 147 2 N -0.01319526 -0.00826594 -0.00013400 + 148 2 N -0.00236770 -0.00039638 0.01029125 + 149 2 N -0.00263339 -0.00369637 0.00715424 + 150 3 C 0.02963533 0.02083592 0.00414123 + 151 1 O 0.07205022 -0.05910340 -0.00641885 + 152 2 N -0.11515237 -0.01417277 0.07206990 + 153 4 H -0.04421433 0.08442995 -0.03782408 + 154 4 H -0.08270997 0.05778100 0.01567443 + 155 4 H 0.04937661 -0.10130469 -0.13379148 + 156 4 H 0.12494739 0.03460542 0.09114043 + 157 1 O -0.00114811 -0.00463690 -0.00104075 + 158 2 N 0.00670111 -0.00723776 0.02022734 + 159 2 N 0.00873036 -0.00769647 0.00683279 + 160 2 N 0.00086151 0.00165363 -0.01551601 + 161 2 N 0.00442215 -0.00267914 -0.00680033 + 162 3 C -0.02385369 0.01795036 0.00137975 + 163 1 O -0.08421628 -0.06481573 0.01127595 + 164 2 N 0.11323659 -0.01541831 -0.11068223 + 165 4 H 0.05564078 0.10735881 0.04674109 + 166 4 H 0.09339873 0.06690221 -0.01812690 + 167 4 H -0.05984555 -0.12265972 0.16236386 + 168 4 H -0.12249566 0.03343251 -0.09021721 + 169 1 O 0.00078749 -0.01037794 0.00031511 + 170 2 N 0.00796500 0.00472686 0.02119156 + 171 2 N 0.00715345 0.00360999 0.00697605 + 172 2 N 0.00376121 0.00163382 -0.01303590 + 173 2 N 0.00037144 0.00246229 -0.01008542 + 174 3 C -0.02595714 -0.01902804 -0.00047834 + 175 1 O -0.06234521 0.05030625 0.00593511 + 176 2 N 0.09925791 0.01967890 -0.11774315 + 177 4 H 0.05852660 -0.11256883 0.04814360 + 178 4 H 0.07169521 -0.04877456 -0.01457787 + 179 4 H -0.05999781 0.12037560 0.15885347 + 180 4 H -0.11158229 -0.03043194 -0.08181026 + 181 1 O -0.00188833 0.00542344 0.00215660 + 182 2 N -0.00024527 0.00284856 -0.02459044 + 183 2 N -0.01720116 0.01261393 -0.00269883 + 184 2 N -0.00002465 -0.00120825 0.01121252 + 185 2 N -0.00359483 0.00103264 0.00857401 + 186 3 C 0.02528733 -0.01811228 -0.00034294 + 187 1 O 0.07178934 0.05813638 -0.00652781 + 188 2 N -0.13366803 0.00074334 0.11078939 + 189 4 H -0.05243731 -0.10058256 -0.04410482 + 190 4 H -0.08574006 -0.05790628 0.01696523 + 191 4 H 0.06603711 0.13404652 -0.17768882 + 192 4 H 0.13796502 -0.03859184 0.09932050 + SUM OF ATOMIC FORCES 0.00206594 0.00385795 0.00041682 0.00439610 + + Centre of mass motion (COM): x = 0.0000000062 + y = 0.0000000116 + z = 0.0000000012 + + ******************************************************************************* + ENSEMBLE TYPE = NPT_F + STEP NUMBER = 1 + TIME [fs] = 0.500000 + CONSERVED QUANTITY [hartree] = -0.142312603068E+04 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 83.45 83.45 + ENERGY DRIFT PER ATOM [K] = -0.209788865183E+02 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.143511255434E+04 -0.143511255434E+04 + KINETIC ENERGY [hartree] = 0.479498232014E+00 0.479498232014E+00 + TEMPERATURE [K] = 528.493 528.493 + PRESSURE [bar] = 0.159964980733E+06 0.159964980733E+06 + BAROSTAT TEMP[K] = 0.269328727166E+03 0.269328727166E+03 + VOLUME[bohr^3] = 0.112802373361E+05 0.112802373361E+05 + CELL LNTHS[bohr] = 0.2056293E+02 0.2220829E+02 0.2479839E+02 + AVE. CELL LNTHS[bohr] = 0.2056293E+02 0.2220829E+02 0.2479839E+02 + CELL ANGLS[deg] = 0.9000498E+02 0.9507416E+02 0.9000233E+02 + AVE. CELL ANGLS[deg] = 0.9000498E+02 0.9507416E+02 0.9000233E+02 + ******************************************************************************* + + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 777704 cutoff [a.u.] 150.00 + count for grid 2: 351813 cutoff [a.u.] 50.00 + count for grid 3: 223944 cutoff [a.u.] 16.67 + count for grid 4: 98598 cutoff [a.u.] 5.56 + total gridlevel count : 1452059 + + PW_GRID| Information for grid number 9 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 150.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -60 59 Points: 120 + PW_GRID| Bounds 2 -62 62 Points: 125 + PW_GRID| Bounds 3 -72 71 Points: 144 + PW_GRID| Volume element (a.u.^3) 0.5223E-02 Volume (a.u.^3) 11280.7448 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 60000.0 60000 60000 + PW_GRID| G-Rays 500.0 500 500 + PW_GRID| Real Space Points 60000.0 72000 54000 + + PW_GRID| Information for grid number 10 + PW_GRID| Number of the reference grid 9 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 50.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -36 35 Points: 72 + PW_GRID| Bounds 2 -36 35 Points: 72 + PW_GRID| Bounds 3 -40 39 Points: 80 + PW_GRID| Volume element (a.u.^3) 0.2720E-01 Volume (a.u.^3) 11280.7448 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 11520.0 11592 11448 + PW_GRID| G-Rays 160.0 161 159 + PW_GRID| Real Space Points 11520.0 11520 11520 + + PW_GRID| Information for grid number 11 + PW_GRID| Number of the reference grid 9 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 16.7 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -20 19 Points: 40 + PW_GRID| Bounds 2 -22 22 Points: 45 + PW_GRID| Bounds 3 -22 22 Points: 45 + PW_GRID| Volume element (a.u.^3) 0.1393 Volume (a.u.^3) 11280.7448 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 2250.0 2320 2200 + PW_GRID| G-Rays 56.2 58 55 + PW_GRID| Real Space Points 2250.0 4050 2025 + + PW_GRID| Information for grid number 12 + PW_GRID| Number of the reference grid 9 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 6 6 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 5.6 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -12 11 Points: 24 + PW_GRID| Bounds 2 -12 11 Points: 24 + PW_GRID| Bounds 3 -13 13 Points: 27 + PW_GRID| Volume element (a.u.^3) 0.7254 Volume (a.u.^3) 11280.7448 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 432.0 456 384 + PW_GRID| G-Rays 18.0 19 16 + PW_GRID| Real Space Points 432.0 432 432 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 9 + RS_GRID| Bounds 1 -60 59 Points: 120 + RS_GRID| Bounds 2 -62 62 Points: 125 + RS_GRID| Bounds 3 -72 71 Points: 144 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 23 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 23 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 66.8 67 66 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 70.0 70 70 + + RS_GRID| Information for grid number 10 + RS_GRID| Bounds 1 -36 35 Points: 72 + RS_GRID| Bounds 2 -36 35 Points: 72 + RS_GRID| Bounds 3 -40 39 Points: 80 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 11 + RS_GRID| Bounds 1 -20 19 Points: 40 + RS_GRID| Bounds 2 -22 22 Points: 45 + RS_GRID| Bounds 3 -22 22 Points: 45 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 12 + RS_GRID| Bounds 1 -12 11 Points: 24 + RS_GRID| Bounds 2 -12 11 Points: 24 + RS_GRID| Bounds 3 -13 13 Points: 27 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + Number of electrons: 720 + Number of occupied orbitals: 360 + Number of molecular orbitals: 360 + + Number of orbital functions: 1984 + Number of independent orbital functions: 1984 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 0 + + B(1) = 2.000000 + B(2) = -1.000000 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_ALL : diagonalization, state selective + Precond_solver : DEFAULT + stepsize : 0.15000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.15E+00 1.0 0.00032665 -1435.5573280333 -1.44E+03 + 2 OT DIIS 0.15E+00 1.1 0.00014307 -1435.5638213754 -6.49E-03 + 3 OT DIIS 0.15E+00 1.2 0.00009042 -1435.5647311053 -9.10E-04 + 4 OT DIIS 0.15E+00 1.1 0.00004200 -1435.5650202200 -2.89E-04 + 5 OT DIIS 0.15E+00 1.1 0.00001643 -1435.5650617084 -4.15E-05 + 6 OT DIIS 0.15E+00 1.1 0.00000824 -1435.5650660119 -4.30E-06 + + *** SCF run converged in 6 steps *** + + + Electronic density on regular grids: -719.9999999068 0.0000000932 + Core density on regular grids: 719.9999999719 -0.0000000281 + Total charge density on r-space grids: 0.0000000651 + Total charge density g-space grids: 0.0000000651 + + Overlap energy of the core charge distribution: 0.00005979841227 + Self energy of the core charge distribution: -3620.51859390348045 + Core Hamiltonian energy: 1070.33336327889083 + Hartree energy: 1482.59588277770445 + Exchange-correlation energy: -367.42262828710818 + Dispersion energy: -0.55314967628037 + + Total energy: -1435.56506601186152 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 O 1 6.454838 -0.454838 + 2 N 2 4.830919 0.169081 + 3 N 2 5.113036 -0.113036 + 4 N 2 5.139168 -0.139168 + 5 N 2 5.212333 -0.212333 + 6 C 3 3.949050 0.050950 + 7 O 1 6.200763 -0.200763 + 8 N 2 4.512234 0.487766 + 9 H 4 0.896628 0.103372 + 10 H 4 0.886633 0.113367 + 11 H 4 0.907933 0.092067 + 12 H 4 0.902433 0.097567 + 13 O 1 6.450106 -0.450106 + 14 N 2 4.832830 0.167170 + 15 N 2 5.119618 -0.119618 + 16 N 2 5.140994 -0.140994 + 17 N 2 5.204821 -0.204821 + 18 C 3 3.950212 0.049788 + 19 O 1 6.216643 -0.216643 + 20 N 2 4.500394 0.499606 + 21 H 4 0.898525 0.101475 + 22 H 4 0.877935 0.122065 + 23 H 4 0.901027 0.098973 + 24 H 4 0.910766 0.089234 + 25 O 1 6.454237 -0.454237 + 26 N 2 4.829339 0.170661 + 27 N 2 5.120086 -0.120086 + 28 N 2 5.140319 -0.140319 + 29 N 2 5.201930 -0.201930 + 30 C 3 3.951096 0.048904 + 31 O 1 6.186272 -0.186272 + 32 N 2 4.493983 0.506017 + 33 H 4 0.908171 0.091829 + 34 H 4 0.896518 0.103482 + 35 H 4 0.904868 0.095132 + 36 H 4 0.904554 0.095446 + 37 O 1 6.452692 -0.452692 + 38 N 2 4.827869 0.172131 + 39 N 2 5.119578 -0.119578 + 40 N 2 5.140672 -0.140672 + 41 N 2 5.206442 -0.206442 + 42 C 3 3.951252 0.048748 + 43 O 1 6.198810 -0.198810 + 44 N 2 4.520712 0.479288 + 45 H 4 0.893911 0.106089 + 46 H 4 0.886368 0.113632 + 47 H 4 0.904378 0.095622 + 48 H 4 0.900745 0.099255 + 49 O 1 6.448683 -0.448683 + 50 N 2 4.828708 0.171292 + 51 N 2 5.116782 -0.116782 + 52 N 2 5.147611 -0.147611 + 53 N 2 5.206766 -0.206766 + 54 C 3 3.950476 0.049524 + 55 O 1 6.191626 -0.191626 + 56 N 2 4.509680 0.490320 + 57 H 4 0.897366 0.102634 + 58 H 4 0.892628 0.107372 + 59 H 4 0.904344 0.095656 + 60 H 4 0.901817 0.098183 + 61 O 1 6.442818 -0.442818 + 62 N 2 4.825773 0.174227 + 63 N 2 5.117245 -0.117245 + 64 N 2 5.147435 -0.147435 + 65 N 2 5.209447 -0.209447 + 66 C 3 3.952171 0.047829 + 67 O 1 6.204095 -0.204095 + 68 N 2 4.495339 0.504661 + 69 H 4 0.905465 0.094535 + 70 H 4 0.885729 0.114271 + 71 H 4 0.903778 0.096222 + 72 H 4 0.907058 0.092942 + 73 O 1 6.459556 -0.459556 + 74 N 2 4.833354 0.166646 + 75 N 2 5.113434 -0.113434 + 76 N 2 5.141875 -0.141875 + 77 N 2 5.212205 -0.212205 + 78 C 3 3.946286 0.053714 + 79 O 1 6.192306 -0.192306 + 80 N 2 4.497425 0.502575 + 81 H 4 0.900524 0.099476 + 82 H 4 0.892677 0.107323 + 83 H 4 0.903327 0.096673 + 84 H 4 0.909491 0.090509 + 85 O 1 6.455170 -0.455170 + 86 N 2 4.828322 0.171678 + 87 N 2 5.119643 -0.119643 + 88 N 2 5.144602 -0.144602 + 89 N 2 5.207851 -0.207851 + 90 C 3 3.949602 0.050398 + 91 O 1 6.190579 -0.190579 + 92 N 2 4.502362 0.497638 + 93 H 4 0.902017 0.097983 + 94 H 4 0.892085 0.107915 + 95 H 4 0.903318 0.096682 + 96 H 4 0.906246 0.093754 + 97 O 1 6.450132 -0.450132 + 98 N 2 4.829427 0.170573 + 99 N 2 5.116097 -0.116097 + 100 N 2 5.147969 -0.147969 + 101 N 2 5.207867 -0.207867 + 102 C 3 3.949070 0.050930 + 103 O 1 6.192662 -0.192662 + 104 N 2 4.523153 0.476847 + 105 H 4 0.902722 0.097278 + 106 H 4 0.889757 0.110243 + 107 H 4 0.896068 0.103932 + 108 H 4 0.897703 0.102297 + 109 O 1 6.448581 -0.448581 + 110 N 2 4.828536 0.171464 + 111 N 2 5.118555 -0.118555 + 112 N 2 5.139871 -0.139871 + 113 N 2 5.213318 -0.213318 + 114 C 3 3.953780 0.046220 + 115 O 1 6.191703 -0.191703 + 116 N 2 4.506427 0.493573 + 117 H 4 0.901258 0.098742 + 118 H 4 0.891487 0.108513 + 119 H 4 0.902985 0.097015 + 120 H 4 0.903081 0.096919 + 121 O 1 6.444756 -0.444756 + 122 N 2 4.827428 0.172572 + 123 N 2 5.115733 -0.115733 + 124 N 2 5.142154 -0.142154 + 125 N 2 5.212386 -0.212386 + 126 C 3 3.954281 0.045719 + 127 O 1 6.196364 -0.196364 + 128 N 2 4.496529 0.503471 + 129 H 4 0.903573 0.096427 + 130 H 4 0.890257 0.109743 + 131 H 4 0.903415 0.096585 + 132 H 4 0.906792 0.093208 + 133 O 1 6.449839 -0.449839 + 134 N 2 4.826254 0.173746 + 135 N 2 5.121136 -0.121136 + 136 N 2 5.140384 -0.140384 + 137 N 2 5.209452 -0.209452 + 138 C 3 3.953224 0.046776 + 139 O 1 6.212715 -0.212715 + 140 N 2 4.493305 0.506695 + 141 H 4 0.896199 0.103801 + 142 H 4 0.880540 0.119460 + 143 H 4 0.906390 0.093610 + 144 H 4 0.912394 0.087606 + 145 O 1 6.449363 -0.449363 + 146 N 2 4.820596 0.179404 + 147 N 2 5.124302 -0.124302 + 148 N 2 5.146092 -0.146092 + 149 N 2 5.203732 -0.203732 + 150 C 3 3.953114 0.046886 + 151 O 1 6.196684 -0.196684 + 152 N 2 4.528377 0.471623 + 153 H 4 0.889600 0.110400 + 154 H 4 0.888329 0.111671 + 155 H 4 0.896070 0.103930 + 156 H 4 0.905069 0.094931 + 157 O 1 6.450074 -0.450074 + 158 N 2 4.832062 0.167938 + 159 N 2 5.118435 -0.118435 + 160 N 2 5.141585 -0.141585 + 161 N 2 5.208344 -0.208344 + 162 C 3 3.952743 0.047257 + 163 O 1 6.187017 -0.187017 + 164 N 2 4.496812 0.503188 + 165 H 4 0.903380 0.096620 + 166 H 4 0.896801 0.103199 + 167 H 4 0.906626 0.093374 + 168 H 4 0.905996 0.094004 + 169 O 1 6.448472 -0.448472 + 170 N 2 4.834268 0.165732 + 171 N 2 5.126923 -0.126923 + 172 N 2 5.137486 -0.137486 + 173 N 2 5.202205 -0.202205 + 174 C 3 3.951851 0.048149 + 175 O 1 6.212870 -0.212870 + 176 N 2 4.499424 0.500576 + 177 H 4 0.905155 0.094845 + 178 H 4 0.879536 0.120464 + 179 H 4 0.907064 0.092936 + 180 H 4 0.901482 0.098518 + 181 O 1 6.453684 -0.453684 + 182 N 2 4.819886 0.180114 + 183 N 2 5.115669 -0.115669 + 184 N 2 5.148415 -0.148415 + 185 N 2 5.208086 -0.208086 + 186 C 3 3.952823 0.047177 + 187 O 1 6.199840 -0.199840 + 188 N 2 4.481439 0.518561 + 189 H 4 0.901540 0.098460 + 190 H 4 0.888682 0.111318 + 191 H 4 0.910778 0.089222 + 192 H 4 0.911770 0.088230 + # Total charge 720.000000 0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Net charge + 1 O 1 6.000 6.669 -0.669 + 2 N 2 5.000 4.851 0.149 + 3 N 2 5.000 5.154 -0.154 + 4 N 2 5.000 5.149 -0.149 + 5 N 2 5.000 5.291 -0.291 + 6 C 3 4.000 3.785 0.215 + 7 O 1 6.000 6.606 -0.606 + 8 N 2 5.000 5.626 -0.626 + 9 H 4 1.000 0.475 0.525 + 10 H 4 1.000 0.426 0.574 + 11 H 4 1.000 0.495 0.505 + 12 H 4 1.000 0.474 0.526 + 13 O 1 6.000 6.664 -0.664 + 14 N 2 5.000 4.852 0.148 + 15 N 2 5.000 5.157 -0.157 + 16 N 2 5.000 5.150 -0.150 + 17 N 2 5.000 5.286 -0.286 + 18 C 3 4.000 3.786 0.214 + 19 O 1 6.000 6.611 -0.611 + 20 N 2 5.000 5.624 -0.624 + 21 H 4 1.000 0.476 0.524 + 22 H 4 1.000 0.422 0.578 + 23 H 4 1.000 0.485 0.515 + 24 H 4 1.000 0.486 0.514 + 25 O 1 6.000 6.666 -0.666 + 26 N 2 5.000 4.849 0.151 + 27 N 2 5.000 5.157 -0.157 + 28 N 2 5.000 5.150 -0.150 + 29 N 2 5.000 5.285 -0.285 + 30 C 3 4.000 3.786 0.214 + 31 O 1 6.000 6.598 -0.598 + 32 N 2 5.000 5.622 -0.622 + 33 H 4 1.000 0.485 0.515 + 34 H 4 1.000 0.436 0.564 + 35 H 4 1.000 0.489 0.511 + 36 H 4 1.000 0.477 0.523 + 37 O 1 6.000 6.666 -0.666 + 38 N 2 5.000 4.848 0.152 + 39 N 2 5.000 5.156 -0.156 + 40 N 2 5.000 5.150 -0.150 + 41 N 2 5.000 5.290 -0.290 + 42 C 3 4.000 3.787 0.213 + 43 O 1 6.000 6.609 -0.609 + 44 N 2 5.000 5.628 -0.628 + 45 H 4 1.000 0.474 0.526 + 46 H 4 1.000 0.428 0.572 + 47 H 4 1.000 0.490 0.510 + 48 H 4 1.000 0.474 0.526 + 49 O 1 6.000 6.663 -0.663 + 50 N 2 5.000 4.849 0.151 + 51 N 2 5.000 5.154 -0.154 + 52 N 2 5.000 5.155 -0.155 + 53 N 2 5.000 5.289 -0.289 + 54 C 3 4.000 3.786 0.214 + 55 O 1 6.000 6.605 -0.605 + 56 N 2 5.000 5.624 -0.624 + 57 H 4 1.000 0.475 0.525 + 58 H 4 1.000 0.433 0.567 + 59 H 4 1.000 0.489 0.511 + 60 H 4 1.000 0.477 0.523 + 61 O 1 6.000 6.664 -0.664 + 62 N 2 5.000 4.847 0.153 + 63 N 2 5.000 5.155 -0.155 + 64 N 2 5.000 5.153 -0.153 + 65 N 2 5.000 5.289 -0.289 + 66 C 3 4.000 3.788 0.212 + 67 O 1 6.000 6.607 -0.607 + 68 N 2 5.000 5.620 -0.620 + 69 H 4 1.000 0.481 0.519 + 70 H 4 1.000 0.427 0.573 + 71 H 4 1.000 0.489 0.511 + 72 H 4 1.000 0.480 0.520 + 73 O 1 6.000 6.667 -0.667 + 74 N 2 5.000 4.853 0.147 + 75 N 2 5.000 5.155 -0.155 + 76 N 2 5.000 5.150 -0.150 + 77 N 2 5.000 5.293 -0.293 + 78 C 3 4.000 3.783 0.217 + 79 O 1 6.000 6.602 -0.602 + 80 N 2 5.000 5.620 -0.620 + 81 H 4 1.000 0.478 0.522 + 82 H 4 1.000 0.432 0.568 + 83 H 4 1.000 0.486 0.514 + 84 H 4 1.000 0.486 0.514 + 85 O 1 6.000 6.664 -0.664 + 86 N 2 5.000 4.847 0.153 + 87 N 2 5.000 5.155 -0.155 + 88 N 2 5.000 5.152 -0.152 + 89 N 2 5.000 5.290 -0.290 + 90 C 3 4.000 3.788 0.212 + 91 O 1 6.000 6.601 -0.601 + 92 N 2 5.000 5.624 -0.624 + 93 H 4 1.000 0.479 0.521 + 94 H 4 1.000 0.433 0.567 + 95 H 4 1.000 0.488 0.512 + 96 H 4 1.000 0.480 0.520 + 97 O 1 6.000 6.663 -0.663 + 98 N 2 5.000 4.850 0.150 + 99 N 2 5.000 5.153 -0.153 + 100 N 2 5.000 5.154 -0.154 + 101 N 2 5.000 5.289 -0.289 + 102 C 3 4.000 3.785 0.215 + 103 O 1 6.000 6.603 -0.603 + 104 N 2 5.000 5.632 -0.632 + 105 H 4 1.000 0.480 0.520 + 106 H 4 1.000 0.431 0.569 + 107 H 4 1.000 0.481 0.519 + 108 H 4 1.000 0.473 0.527 + 109 O 1 6.000 6.661 -0.661 + 110 N 2 5.000 4.847 0.153 + 111 N 2 5.000 5.159 -0.159 + 112 N 2 5.000 5.147 -0.147 + 113 N 2 5.000 5.293 -0.293 + 114 C 3 4.000 3.790 0.210 + 115 O 1 6.000 6.603 -0.603 + 116 N 2 5.000 5.623 -0.623 + 117 H 4 1.000 0.478 0.522 + 118 H 4 1.000 0.432 0.568 + 119 H 4 1.000 0.487 0.513 + 120 H 4 1.000 0.478 0.522 + 121 O 1 6.000 6.666 -0.666 + 122 N 2 5.000 4.846 0.154 + 123 N 2 5.000 5.156 -0.156 + 124 N 2 5.000 5.151 -0.151 + 125 N 2 5.000 5.291 -0.291 + 126 C 3 4.000 3.790 0.210 + 127 O 1 6.000 6.604 -0.604 + 128 N 2 5.000 5.621 -0.621 + 129 H 4 1.000 0.480 0.520 + 130 H 4 1.000 0.431 0.569 + 131 H 4 1.000 0.488 0.512 + 132 H 4 1.000 0.480 0.520 + 133 O 1 6.000 6.662 -0.662 + 134 N 2 5.000 4.847 0.153 + 135 N 2 5.000 5.158 -0.158 + 136 N 2 5.000 5.149 -0.149 + 137 N 2 5.000 5.291 -0.291 + 138 C 3 4.000 3.789 0.211 + 139 O 1 6.000 6.610 -0.610 + 140 N 2 5.000 5.618 -0.618 + 141 H 4 1.000 0.473 0.527 + 142 H 4 1.000 0.424 0.576 + 143 H 4 1.000 0.491 0.509 + 144 H 4 1.000 0.489 0.511 + 145 O 1 6.000 6.666 -0.666 + 146 N 2 5.000 4.843 0.157 + 147 N 2 5.000 5.159 -0.159 + 148 N 2 5.000 5.153 -0.153 + 149 N 2 5.000 5.286 -0.286 + 150 C 3 4.000 3.789 0.211 + 151 O 1 6.000 6.608 -0.608 + 152 N 2 5.000 5.628 -0.628 + 153 H 4 1.000 0.468 0.532 + 154 H 4 1.000 0.429 0.571 + 155 H 4 1.000 0.482 0.518 + 156 H 4 1.000 0.481 0.519 + 157 O 1 6.000 6.663 -0.663 + 158 N 2 5.000 4.851 0.149 + 159 N 2 5.000 5.157 -0.157 + 160 N 2 5.000 5.152 -0.152 + 161 N 2 5.000 5.288 -0.288 + 162 C 3 4.000 3.788 0.212 + 163 O 1 6.000 6.599 -0.599 + 164 N 2 5.000 5.621 -0.621 + 165 H 4 1.000 0.479 0.521 + 166 H 4 1.000 0.435 0.565 + 167 H 4 1.000 0.492 0.508 + 168 H 4 1.000 0.479 0.521 + 169 O 1 6.000 6.665 -0.665 + 170 N 2 5.000 4.850 0.150 + 171 N 2 5.000 5.161 -0.161 + 172 N 2 5.000 5.149 -0.149 + 173 N 2 5.000 5.284 -0.284 + 174 C 3 4.000 3.788 0.212 + 175 O 1 6.000 6.609 -0.609 + 176 N 2 5.000 5.625 -0.625 + 177 H 4 1.000 0.482 0.518 + 178 H 4 1.000 0.422 0.578 + 179 H 4 1.000 0.491 0.509 + 180 H 4 1.000 0.474 0.526 + 181 O 1 6.000 6.667 -0.667 + 182 N 2 5.000 4.844 0.156 + 183 N 2 5.000 5.158 -0.158 + 184 N 2 5.000 5.152 -0.152 + 185 N 2 5.000 5.288 -0.288 + 186 C 3 4.000 3.789 0.211 + 187 O 1 6.000 6.604 -0.604 + 188 N 2 5.000 5.613 -0.613 + 189 H 4 1.000 0.477 0.523 + 190 H 4 1.000 0.430 0.570 + 191 H 4 1.000 0.498 0.502 + 192 H 4 1.000 0.485 0.515 + + Total Charge -0.000 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1435.565067163109916 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O -0.00347891 0.00865630 0.00199436 + 2 2 N -0.00615465 -0.00156153 -0.02937304 + 3 2 N -0.00926679 -0.00602058 -0.01163318 + 4 2 N 0.00570857 0.00692780 0.01668798 + 5 2 N -0.00471481 -0.00412061 0.00986102 + 6 3 C 0.01650185 0.00902342 0.00722304 + 7 1 O 0.04985489 -0.04641459 -0.00464160 + 8 2 N -0.06486880 0.01360606 0.08255834 + 9 4 H -0.03274742 0.06170446 -0.02549827 + 10 4 H -0.05845897 0.04060834 0.01240741 + 11 4 H 0.04291963 -0.08840339 -0.11623903 + 12 4 H 0.06686520 0.01875725 0.05148208 + 13 1 O -0.00086048 -0.00414321 -0.00251265 + 14 2 N 0.00642867 -0.00782300 0.02281464 + 15 2 N 0.00580602 -0.00641097 0.00826639 + 16 2 N 0.00290297 0.00070081 -0.01320409 + 17 2 N 0.00090712 -0.00016394 -0.01636721 + 18 3 C -0.01767531 0.01329258 0.00437475 + 19 1 O -0.03766202 -0.02184338 0.00578303 + 20 2 N 0.08929142 -0.03076855 -0.03781950 + 21 4 H 0.03674625 0.06814671 0.03280822 + 22 4 H 0.04576905 0.02659877 -0.01189771 + 23 4 H -0.03148780 -0.06316241 0.08653566 + 24 4 H -0.10485690 0.02549496 -0.07526195 + 25 1 O 0.00284009 -0.00974471 -0.00256512 + 26 2 N 0.00864002 0.00398839 0.02773300 + 27 2 N 0.00591326 0.00259885 0.00595567 + 28 2 N 0.00452527 0.00158108 -0.01272887 + 29 2 N -0.00078435 0.00111972 -0.01358161 + 30 3 C -0.02039345 -0.01164317 0.00057113 + 31 1 O -0.08276389 0.05845363 0.01138001 + 32 2 N 0.05382768 0.04953534 -0.08302365 + 33 4 H 0.05405999 -0.10381079 0.04340431 + 34 4 H 0.08724679 -0.06240899 -0.01551764 + 35 4 H -0.03645289 0.07735861 0.10221748 + 36 4 H -0.07905996 -0.02002060 -0.06003248 + 37 1 O -0.00053266 0.00598952 0.00247836 + 38 2 N -0.00580410 0.00792235 -0.02425863 + 39 2 N -0.00770160 0.00778336 -0.00371627 + 40 2 N -0.00199006 -0.00254854 0.01063117 + 41 2 N -0.00047109 0.00260515 0.00330553 + 42 3 C 0.01880913 -0.01522755 0.00700183 + 43 1 O 0.04633883 0.04326159 -0.00503241 + 44 2 N -0.05631428 -0.00848095 0.06827629 + 45 4 H -0.02859326 -0.05553987 -0.02729195 + 46 4 H -0.06073703 -0.03893545 0.01468599 + 47 4 H 0.03842327 0.07463908 -0.10060229 + 48 4 H 0.06480294 -0.01871488 0.04797835 + 49 1 O -0.00053436 0.00700113 -0.00246021 + 50 2 N -0.00598718 -0.00193333 -0.02038510 + 51 2 N -0.00224121 -0.00071818 0.00154947 + 52 2 N 0.00384798 0.00442132 0.00849295 + 53 2 N -0.00983517 -0.00892624 0.01187273 + 54 3 C 0.01225041 0.01022229 -0.00437978 + 55 1 O 0.06642706 -0.05496606 -0.00700822 + 56 2 N -0.06209596 -0.00856275 0.07152487 + 57 4 H -0.03403880 0.06714058 -0.03001340 + 58 4 H -0.07503389 0.05151626 0.01458744 + 59 4 H 0.03548679 -0.07424054 -0.10198636 + 60 4 H 0.07524086 0.02032862 0.05430214 + 61 1 O 0.00154665 -0.00536454 0.00840095 + 62 2 N -0.00053906 -0.00071549 0.00748571 + 63 2 N 0.01380559 -0.01104725 0.00607237 + 64 2 N 0.00069385 0.00133299 -0.01612253 + 65 2 N 0.00729394 -0.00321291 -0.01168235 + 66 3 C -0.02785697 0.01801801 0.01124183 + 67 1 O -0.04203436 -0.04070573 0.00476901 + 68 2 N 0.05538288 -0.03416973 -0.06042070 + 69 4 H 0.04221054 0.08755570 0.03851263 + 70 4 H 0.05858033 0.03708847 -0.01488416 + 71 4 H -0.03461652 -0.07259111 0.09642361 + 72 4 H -0.08295060 0.02706106 -0.06209116 + 73 1 O 0.00275919 -0.00883674 -0.00925214 + 74 2 N 0.00641731 0.00250291 0.03361793 + 75 2 N 0.00798175 0.00623650 0.01084186 + 76 2 N -0.00504886 -0.00694627 -0.01145167 + 77 2 N 0.00398986 0.00557218 -0.02055417 + 78 3 C -0.01306534 -0.01082501 0.00353328 + 79 1 O -0.06336947 0.05500528 0.00375793 + 80 2 N 0.07977586 0.02771308 -0.04431882 + 81 4 H 0.04071368 -0.07388319 0.03691900 + 82 4 H 0.07482701 -0.05048041 -0.01468972 + 83 4 H -0.03406907 0.06790215 0.09235235 + 84 4 H -0.10346066 -0.02655799 -0.07506498 + 85 1 O -0.00329411 0.00476372 0.00156616 + 86 2 N -0.00550411 0.00741529 -0.02769816 + 87 2 N -0.00830252 0.00865587 -0.00119118 + 88 2 N -0.00137828 -0.00182973 0.00783955 + 89 2 N -0.00241167 0.00186896 0.01221455 + 90 3 C 0.02708342 -0.01957687 0.00029516 + 91 1 O 0.06706364 0.04675285 -0.01026826 + 92 2 N -0.06619607 0.02732112 0.06072961 + 93 4 H -0.04296459 -0.07744934 -0.03502308 + 94 4 H -0.07626170 -0.05141736 0.01510542 + 95 4 H 0.03659827 0.07333638 -0.09408076 + 96 4 H 0.08599078 -0.02333389 0.06306227 + 97 1 O 0.00306612 0.01025957 0.00090995 + 98 2 N -0.01114785 -0.00362592 -0.02059165 + 99 2 N -0.00599302 -0.00228020 -0.00085687 + 100 2 N 0.00262584 0.00208656 0.01278200 + 101 2 N -0.01569174 -0.01001339 0.01195763 + 102 3 C 0.03191522 0.01853268 -0.00798495 + 103 1 O 0.05993047 -0.04433654 -0.00669323 + 104 2 N -0.02380894 -0.04538637 0.05977516 + 105 4 H -0.04536047 0.08264185 -0.03886826 + 106 4 H -0.06991239 0.04561947 0.01596924 + 107 4 H 0.02583471 -0.05275527 -0.07386839 + 108 4 H 0.06001552 0.01569587 0.04572178 + 109 1 O 0.00708119 -0.00557457 0.00186155 + 110 2 N -0.00034425 -0.00200413 0.01264517 + 111 2 N 0.02115755 -0.01541321 0.01429979 + 112 2 N -0.00622557 0.00482653 -0.01038362 + 113 2 N 0.00129876 0.00174828 -0.00682375 + 114 3 C -0.02327606 0.01495507 -0.00607506 + 115 1 O -0.06177313 -0.04810538 0.00563551 + 116 2 N 0.05544081 -0.02003448 -0.06414331 + 117 4 H 0.04160890 0.07488375 0.03618569 + 118 4 H 0.07388014 0.04910960 -0.01426542 + 119 4 H -0.03692197 -0.07116350 0.09299536 + 120 4 H -0.07825675 0.02099599 -0.05623778 + 121 1 O 0.00231988 -0.00824537 0.00580789 + 122 2 N -0.00219342 -0.00258502 0.00966131 + 123 2 N 0.01666374 0.01110321 0.01259114 + 124 2 N -0.00305253 -0.00474011 -0.01582215 + 125 2 N -0.00012197 0.00268179 0.00066665 + 126 3 C -0.01625106 -0.01142510 -0.00797863 + 127 1 O -0.06080012 0.04804536 0.00190170 + 128 2 N 0.06230323 0.03088309 -0.06293288 + 129 4 H 0.04234151 -0.08201510 0.03812942 + 130 4 H 0.06963542 -0.04485955 -0.01494636 + 131 4 H -0.03461394 0.07206373 0.09961491 + 132 4 H -0.08433583 -0.02510782 -0.06351771 + 133 1 O -0.00001140 0.00561431 0.00101984 + 134 2 N -0.00599685 0.00449683 -0.02208646 + 135 2 N -0.00751153 0.00853330 -0.00107121 + 136 2 N -0.00237456 -0.00129671 0.01186066 + 137 2 N -0.00332891 0.00274210 -0.00244930 + 138 3 C 0.02495134 -0.01714352 0.00884710 + 139 1 O 0.03895874 0.03090392 -0.00367628 + 140 2 N -0.10854424 0.00598637 0.04419238 + 141 4 H -0.03081105 -0.05649535 -0.02871167 + 142 4 H -0.05044147 -0.03044236 0.01224037 + 143 4 H 0.04033183 0.07941895 -0.10631603 + 144 4 H 0.11381868 -0.03381586 0.08259902 + 145 1 O -0.00133623 0.00961565 -0.00445159 + 146 2 N -0.00490793 -0.00079554 -0.02256141 + 147 2 N -0.01608091 -0.01086677 0.00405343 + 148 2 N -0.00523043 -0.00265525 0.00696067 + 149 2 N -0.00059405 -0.00234887 0.00645516 + 150 3 C 0.03477200 0.02463192 0.00467879 + 151 1 O 0.05321396 -0.04400970 -0.00244633 + 152 2 N -0.06894625 -0.01165586 0.02624938 + 153 4 H -0.02584531 0.04677349 -0.02339680 + 154 4 H -0.06448752 0.04317310 0.01288609 + 155 4 H 0.02536323 -0.05401572 -0.07431950 + 156 4 H 0.08505230 0.02322310 0.06252502 + 157 1 O -0.00301779 -0.00400746 0.00019757 + 158 2 N 0.00743472 -0.00768060 0.01406069 + 159 2 N 0.00743405 -0.00652519 0.00875083 + 160 2 N 0.00173906 0.00082081 -0.01713441 + 161 2 N 0.00463189 -0.00287726 -0.00538061 + 162 3 C -0.02337906 0.01836152 0.00583156 + 163 1 O -0.07386436 -0.05590388 0.00898785 + 164 2 N 0.06415701 -0.01771764 -0.07923717 + 165 4 H 0.04282160 0.08151454 0.03782335 + 166 4 H 0.08255644 0.05784679 -0.01707197 + 167 4 H -0.03874591 -0.08298441 0.11316161 + 168 4 H -0.08137191 0.02110647 -0.06258635 + 169 1 O 0.00104754 -0.00998448 0.00284388 + 170 2 N 0.00977642 0.00685281 0.01617012 + 171 2 N 0.00431418 0.00170823 0.00905505 + 172 2 N 0.00785568 0.00498348 -0.01221885 + 173 2 N -0.00372362 -0.00002332 -0.01194050 + 174 3 C -0.02750075 -0.02108482 0.00216183 + 175 1 O -0.03891090 0.03064606 0.00178878 + 176 2 N 0.04564386 0.02302109 -0.09005170 + 177 4 H 0.04746451 -0.08988755 0.03966987 + 178 4 H 0.04760000 -0.02935182 -0.01125098 + 179 4 H -0.03949251 0.08035803 0.10743758 + 180 4 H -0.06698210 -0.01661902 -0.04982684 + 181 1 O -0.00299401 0.00572252 0.00223065 + 182 2 N 0.00565381 -0.00126258 -0.02291645 + 183 2 N -0.02400636 0.01643369 -0.00040141 + 184 2 N -0.00034747 0.00027052 0.00854862 + 185 2 N -0.00281559 -0.00050714 0.00914507 + 186 3 C 0.02630858 -0.01871884 -0.00411267 + 187 1 O 0.05165751 0.04545784 -0.00059021 + 188 2 N -0.09404358 -0.00387813 0.07714786 + 189 4 H -0.03737211 -0.07141281 -0.03364179 + 190 4 H -0.06986880 -0.04255722 0.01593982 + 191 4 H 0.04855804 0.09865622 -0.13444948 + 192 4 H 0.10479850 -0.02863264 0.07478925 + SUM OF ATOMIC FORCES 0.00424253 0.00906127 0.00079434 0.01003676 + + Centre of mass motion (COM): x = 0.0000000251 + y = 0.0000000504 + z = 0.0000000049 + + ******************************************************************************* + ENSEMBLE TYPE = NPT_F + STEP NUMBER = 2 + TIME [fs] = 1.000000 + CONSERVED QUANTITY [hartree] = -0.142314519127E+04 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 9.51 46.48 + ENERGY DRIFT PER ATOM [K] = -0.524915395287E+02 -0.262457697644E+02 + POTENTIAL ENERGY[hartree] = -0.143556506716E+04 -0.143533881075E+04 + KINETIC ENERGY [hartree] = 0.912615879054E+00 0.696057055534E+00 + TEMPERATURE [K] = 1005.867 767.180 + PRESSURE [bar] = 0.129928910293E+06 0.144946945513E+06 + BAROSTAT TEMP[K] = 0.247329329037E+03 0.258329028101E+03 + VOLUME[bohr^3] = 0.112807448261E+05 0.112804910811E+05 + CELL LNTHS[bohr] = 0.2056247E+02 0.2220947E+02 0.2479885E+02 + AVE. CELL LNTHS[bohr] = 0.2056270E+02 0.2220888E+02 0.2479862E+02 + CELL ANGLS[deg] = 0.9000998E+02 0.9507720E+02 0.9000468E+02 + AVE. CELL ANGLS[deg] = 0.9000748E+02 0.9507568E+02 0.9000351E+02 + ******************************************************************************* + + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 777801 cutoff [a.u.] 150.00 + count for grid 2: 351718 cutoff [a.u.] 50.00 + count for grid 3: 223985 cutoff [a.u.] 16.67 + count for grid 4: 98576 cutoff [a.u.] 5.56 + total gridlevel count : 1452080 + + PW_GRID| Information for grid number 13 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 150.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -60 59 Points: 120 + PW_GRID| Bounds 2 -62 62 Points: 125 + PW_GRID| Bounds 3 -72 71 Points: 144 + PW_GRID| Volume element (a.u.^3) 0.5223E-02 Volume (a.u.^3) 11280.9481 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 60000.0 60000 60000 + PW_GRID| G-Rays 500.0 500 500 + PW_GRID| Real Space Points 60000.0 72000 54000 + + PW_GRID| Information for grid number 14 + PW_GRID| Number of the reference grid 13 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 50.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -36 35 Points: 72 + PW_GRID| Bounds 2 -36 35 Points: 72 + PW_GRID| Bounds 3 -40 39 Points: 80 + PW_GRID| Volume element (a.u.^3) 0.2720E-01 Volume (a.u.^3) 11280.9481 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 11520.0 11592 11448 + PW_GRID| G-Rays 160.0 161 159 + PW_GRID| Real Space Points 11520.0 11520 11520 + + PW_GRID| Information for grid number 15 + PW_GRID| Number of the reference grid 13 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 16.7 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -20 19 Points: 40 + PW_GRID| Bounds 2 -22 22 Points: 45 + PW_GRID| Bounds 3 -22 22 Points: 45 + PW_GRID| Volume element (a.u.^3) 0.1393 Volume (a.u.^3) 11280.9481 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 2250.0 2320 2200 + PW_GRID| G-Rays 56.2 58 55 + PW_GRID| Real Space Points 2250.0 4050 2025 + + PW_GRID| Information for grid number 16 + PW_GRID| Number of the reference grid 13 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 6 6 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 5.6 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -12 11 Points: 24 + PW_GRID| Bounds 2 -12 11 Points: 24 + PW_GRID| Bounds 3 -13 13 Points: 27 + PW_GRID| Volume element (a.u.^3) 0.7254 Volume (a.u.^3) 11280.9481 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 432.0 456 384 + PW_GRID| G-Rays 18.0 19 16 + PW_GRID| Real Space Points 432.0 432 432 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 13 + RS_GRID| Bounds 1 -60 59 Points: 120 + RS_GRID| Bounds 2 -62 62 Points: 125 + RS_GRID| Bounds 3 -72 71 Points: 144 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 23 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 23 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 66.8 67 66 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 70.0 70 70 + + RS_GRID| Information for grid number 14 + RS_GRID| Bounds 1 -36 35 Points: 72 + RS_GRID| Bounds 2 -36 35 Points: 72 + RS_GRID| Bounds 3 -40 39 Points: 80 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 15 + RS_GRID| Bounds 1 -20 19 Points: 40 + RS_GRID| Bounds 2 -22 22 Points: 45 + RS_GRID| Bounds 3 -22 22 Points: 45 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 16 + RS_GRID| Bounds 1 -12 11 Points: 24 + RS_GRID| Bounds 2 -12 11 Points: 24 + RS_GRID| Bounds 3 -13 13 Points: 27 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + Number of electrons: 720 + Number of occupied orbitals: 360 + Number of molecular orbitals: 360 + + Number of orbital functions: 1984 + Number of independent orbital functions: 1984 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 1 + + B(1) = 2.500000 + B(2) = -2.000000 + B(3) = 0.500000 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_ALL : diagonalization, state selective + Precond_solver : DEFAULT + stepsize : 0.15000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.15E+00 1.0 0.00007791 -1435.9488018498 -1.44E+03 + 2 OT DIIS 0.15E+00 1.1 0.00004182 -1435.9491964229 -3.95E-04 + 3 OT DIIS 0.15E+00 1.1 0.00003838 -1435.9492466603 -5.02E-05 + 4 OT DIIS 0.15E+00 1.1 0.00001419 -1435.9492859659 -3.93E-05 + 5 OT DIIS 0.15E+00 1.1 0.00000399 -1435.9492893739 -3.41E-06 + + *** SCF run converged in 5 steps *** + + + Electronic density on regular grids: -719.9999998620 0.0000001380 + Core density on regular grids: 719.9999999717 -0.0000000283 + Total charge density on r-space grids: 0.0000001097 + Total charge density g-space grids: 0.0000001097 + + Overlap energy of the core charge distribution: 0.00001694798799 + Self energy of the core charge distribution: -3620.51859390348045 + Core Hamiltonian energy: 1066.56567970953074 + Hartree energy: 1484.93310051958861 + Exchange-correlation energy: -366.37592044964026 + Dispersion energy: -0.55357219785956 + + Total energy: -1435.94928937387272 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 O 1 6.451104 -0.451104 + 2 N 2 4.828129 0.171871 + 3 N 2 5.107434 -0.107434 + 4 N 2 5.134957 -0.134957 + 5 N 2 5.209819 -0.209819 + 6 C 3 3.947217 0.052783 + 7 O 1 6.211039 -0.211039 + 8 N 2 4.591682 0.408318 + 9 H 4 0.880499 0.119501 + 10 H 4 0.874401 0.125599 + 11 H 4 0.889030 0.110970 + 12 H 4 0.884007 0.115993 + 13 O 1 6.444607 -0.444607 + 14 N 2 4.831239 0.168761 + 15 N 2 5.117244 -0.117244 + 16 N 2 5.137824 -0.137824 + 17 N 2 5.198316 -0.198316 + 18 C 3 3.948828 0.051172 + 19 O 1 6.233501 -0.233501 + 20 N 2 4.575438 0.424562 + 21 H 4 0.882680 0.117320 + 22 H 4 0.862600 0.137400 + 23 H 4 0.876843 0.123157 + 24 H 4 0.896701 0.103299 + 25 O 1 6.450730 -0.450730 + 26 N 2 4.825839 0.174161 + 27 N 2 5.117759 -0.117759 + 28 N 2 5.136695 -0.136695 + 29 N 2 5.194191 -0.194191 + 30 C 3 3.950241 0.049759 + 31 O 1 6.191820 -0.191820 + 32 N 2 4.565254 0.434746 + 33 H 4 0.896508 0.103492 + 34 H 4 0.887291 0.112709 + 35 H 4 0.883583 0.116417 + 36 H 4 0.887217 0.112783 + 37 O 1 6.448561 -0.448561 + 38 N 2 4.823701 0.176299 + 39 N 2 5.117031 -0.117031 + 40 N 2 5.137445 -0.137445 + 41 N 2 5.201061 -0.201061 + 42 C 3 3.950411 0.049589 + 43 O 1 6.207866 -0.207866 + 44 N 2 4.604813 0.395187 + 45 H 4 0.876221 0.123779 + 46 H 4 0.873978 0.126022 + 47 H 4 0.882775 0.117225 + 48 H 4 0.881578 0.118422 + 49 O 1 6.442431 -0.442431 + 50 N 2 4.824962 0.175038 + 51 N 2 5.113006 -0.113006 + 52 N 2 5.147398 -0.147398 + 53 N 2 5.201328 -0.201328 + 54 C 3 3.949183 0.050817 + 55 O 1 6.198760 -0.198760 + 56 N 2 4.588431 0.411569 + 57 H 4 0.880800 0.119200 + 58 H 4 0.882223 0.117777 + 59 H 4 0.882464 0.117536 + 60 H 4 0.883155 0.116845 + 61 O 1 6.433594 -0.433594 + 62 N 2 4.820919 0.179081 + 63 N 2 5.113842 -0.113842 + 64 N 2 5.147422 -0.147422 + 65 N 2 5.205349 -0.205349 + 66 C 3 3.951545 0.048455 + 67 O 1 6.215058 -0.215058 + 68 N 2 4.568240 0.431760 + 69 H 4 0.892117 0.107883 + 70 H 4 0.873148 0.126852 + 71 H 4 0.882412 0.117588 + 72 H 4 0.891138 0.108862 + 73 O 1 6.458618 -0.458618 + 74 N 2 4.831936 0.168064 + 75 N 2 5.108060 -0.108060 + 76 N 2 5.138866 -0.138866 + 77 N 2 5.209568 -0.209568 + 78 C 3 3.942893 0.057107 + 79 O 1 6.199100 -0.199100 + 80 N 2 4.570225 0.429775 + 81 H 4 0.885756 0.114244 + 82 H 4 0.882401 0.117599 + 83 H 4 0.880569 0.119431 + 84 H 4 0.895400 0.104600 + 85 O 1 6.452683 -0.452683 + 86 N 2 4.824352 0.175648 + 87 N 2 5.117191 -0.117191 + 88 N 2 5.143402 -0.143402 + 89 N 2 5.203119 -0.203119 + 90 C 3 3.947960 0.052040 + 91 O 1 6.197121 -0.197121 + 92 N 2 4.577493 0.422507 + 93 H 4 0.887775 0.112225 + 94 H 4 0.881528 0.118472 + 95 H 4 0.881142 0.118858 + 96 H 4 0.889759 0.110241 + 97 O 1 6.445046 -0.445046 + 98 N 2 4.826010 0.173990 + 99 N 2 5.112136 -0.112136 + 100 N 2 5.148007 -0.148007 + 101 N 2 5.202970 -0.202970 + 102 C 3 3.947178 0.052822 + 103 O 1 6.200755 -0.200755 + 104 N 2 4.608337 0.391663 + 105 H 4 0.888524 0.111476 + 106 H 4 0.878276 0.121724 + 107 H 4 0.869758 0.130242 + 108 H 4 0.877417 0.122583 + 109 O 1 6.442328 -0.442328 + 110 N 2 4.824717 0.175283 + 111 N 2 5.115451 -0.115451 + 112 N 2 5.136170 -0.136170 + 113 N 2 5.211276 -0.211276 + 114 C 3 3.954111 0.045889 + 115 O 1 6.198351 -0.198351 + 116 N 2 4.583891 0.416109 + 117 H 4 0.886782 0.113218 + 118 H 4 0.880663 0.119337 + 119 H 4 0.880256 0.119744 + 120 H 4 0.885035 0.114965 + 121 O 1 6.436472 -0.436472 + 122 N 2 4.823127 0.176873 + 123 N 2 5.111458 -0.111458 + 124 N 2 5.139413 -0.139413 + 125 N 2 5.209912 -0.209912 + 126 C 3 3.954777 0.045223 + 127 O 1 6.204675 -0.204675 + 128 N 2 4.569766 0.430234 + 129 H 4 0.889472 0.110528 + 130 H 4 0.879124 0.120876 + 131 H 4 0.881358 0.118642 + 132 H 4 0.890610 0.109390 + 133 O 1 6.444491 -0.444491 + 134 N 2 4.821480 0.178520 + 135 N 2 5.119428 -0.119428 + 136 N 2 5.136953 -0.136953 + 137 N 2 5.205090 -0.205090 + 138 C 3 3.953243 0.046757 + 139 O 1 6.227246 -0.227246 + 140 N 2 4.564065 0.435935 + 141 H 4 0.879234 0.120766 + 142 H 4 0.866022 0.133978 + 143 H 4 0.885766 0.114234 + 144 H 4 0.899506 0.100494 + 145 O 1 6.443346 -0.443346 + 146 N 2 4.812857 0.187143 + 147 N 2 5.124275 -0.124275 + 148 N 2 5.145239 -0.145239 + 149 N 2 5.196728 -0.196728 + 150 C 3 3.953240 0.046760 + 151 O 1 6.206333 -0.206333 + 152 N 2 4.615108 0.384892 + 153 H 4 0.869767 0.130233 + 154 H 4 0.876408 0.123592 + 155 H 4 0.870377 0.129623 + 156 H 4 0.888362 0.111638 + 157 O 1 6.444612 -0.444612 + 158 N 2 4.829914 0.170086 + 159 N 2 5.115128 -0.115128 + 160 N 2 5.138865 -0.138865 + 161 N 2 5.203648 -0.203648 + 162 C 3 3.952576 0.047424 + 163 O 1 6.192092 -0.192092 + 164 N 2 4.569342 0.430658 + 165 H 4 0.889442 0.110558 + 166 H 4 0.888211 0.111789 + 167 H 4 0.886453 0.113547 + 168 H 4 0.889810 0.110190 + 169 O 1 6.442092 -0.442092 + 170 N 2 4.833202 0.166798 + 171 N 2 5.127977 -0.127977 + 172 N 2 5.132409 -0.132409 + 173 N 2 5.194836 -0.194836 + 174 C 3 3.951373 0.048627 + 175 O 1 6.227671 -0.227671 + 176 N 2 4.574112 0.425888 + 177 H 4 0.892249 0.107751 + 178 H 4 0.864688 0.135312 + 179 H 4 0.886882 0.113118 + 180 H 4 0.882644 0.117356 + 181 O 1 6.449696 -0.449696 + 182 N 2 4.811916 0.188084 + 183 N 2 5.111328 -0.111328 + 184 N 2 5.148801 -0.148801 + 185 N 2 5.203102 -0.203102 + 186 C 3 3.952759 0.047241 + 187 O 1 6.208729 -0.208729 + 188 N 2 4.546479 0.453521 + 189 H 4 0.886801 0.113199 + 190 H 4 0.876742 0.123258 + 191 H 4 0.893354 0.106646 + 192 H 4 0.898340 0.101660 + # Total charge 720.000000 0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Net charge + 1 O 1 6.000 6.680 -0.680 + 2 N 2 5.000 4.852 0.148 + 3 N 2 5.000 5.154 -0.154 + 4 N 2 5.000 5.147 -0.147 + 5 N 2 5.000 5.292 -0.292 + 6 C 3 4.000 3.783 0.217 + 7 O 1 6.000 6.621 -0.621 + 8 N 2 5.000 5.649 -0.649 + 9 H 4 1.000 0.466 0.534 + 10 H 4 1.000 0.417 0.583 + 11 H 4 1.000 0.479 0.521 + 12 H 4 1.000 0.460 0.540 + 13 O 1 6.000 6.672 -0.672 + 14 N 2 5.000 4.854 0.146 + 15 N 2 5.000 5.158 -0.158 + 16 N 2 5.000 5.150 -0.150 + 17 N 2 5.000 5.285 -0.285 + 18 C 3 4.000 3.784 0.216 + 19 O 1 6.000 6.628 -0.628 + 20 N 2 5.000 5.646 -0.646 + 21 H 4 1.000 0.467 0.533 + 22 H 4 1.000 0.412 0.588 + 23 H 4 1.000 0.468 0.532 + 24 H 4 1.000 0.472 0.528 + 25 O 1 6.000 6.675 -0.675 + 26 N 2 5.000 4.850 0.150 + 27 N 2 5.000 5.158 -0.158 + 28 N 2 5.000 5.149 -0.149 + 29 N 2 5.000 5.282 -0.282 + 30 C 3 4.000 3.784 0.216 + 31 O 1 6.000 6.612 -0.612 + 32 N 2 5.000 5.646 -0.646 + 33 H 4 1.000 0.477 0.523 + 34 H 4 1.000 0.429 0.571 + 35 H 4 1.000 0.473 0.527 + 36 H 4 1.000 0.463 0.537 + 37 O 1 6.000 6.675 -0.675 + 38 N 2 5.000 4.849 0.151 + 39 N 2 5.000 5.157 -0.157 + 40 N 2 5.000 5.150 -0.150 + 41 N 2 5.000 5.290 -0.290 + 42 C 3 4.000 3.785 0.215 + 43 O 1 6.000 6.624 -0.624 + 44 N 2 5.000 5.650 -0.650 + 45 H 4 1.000 0.465 0.535 + 46 H 4 1.000 0.420 0.580 + 47 H 4 1.000 0.474 0.526 + 48 H 4 1.000 0.460 0.540 + 49 O 1 6.000 6.672 -0.672 + 50 N 2 5.000 4.849 0.151 + 51 N 2 5.000 5.154 -0.154 + 52 N 2 5.000 5.157 -0.157 + 53 N 2 5.000 5.288 -0.288 + 54 C 3 4.000 3.784 0.216 + 55 O 1 6.000 6.621 -0.621 + 56 N 2 5.000 5.646 -0.646 + 57 H 4 1.000 0.466 0.534 + 58 H 4 1.000 0.425 0.575 + 59 H 4 1.000 0.472 0.528 + 60 H 4 1.000 0.463 0.537 + 61 O 1 6.000 6.672 -0.672 + 62 N 2 5.000 4.846 0.154 + 63 N 2 5.000 5.156 -0.156 + 64 N 2 5.000 5.155 -0.155 + 65 N 2 5.000 5.289 -0.289 + 66 C 3 4.000 3.786 0.214 + 67 O 1 6.000 6.622 -0.622 + 68 N 2 5.000 5.641 -0.641 + 69 H 4 1.000 0.473 0.527 + 70 H 4 1.000 0.418 0.582 + 71 H 4 1.000 0.474 0.526 + 72 H 4 1.000 0.467 0.533 + 73 O 1 6.000 6.678 -0.678 + 74 N 2 5.000 4.856 0.144 + 75 N 2 5.000 5.155 -0.155 + 76 N 2 5.000 5.149 -0.149 + 77 N 2 5.000 5.295 -0.295 + 78 C 3 4.000 3.780 0.220 + 79 O 1 6.000 6.617 -0.617 + 80 N 2 5.000 5.641 -0.641 + 81 H 4 1.000 0.469 0.531 + 82 H 4 1.000 0.424 0.576 + 83 H 4 1.000 0.470 0.530 + 84 H 4 1.000 0.473 0.527 + 85 O 1 6.000 6.673 -0.673 + 86 N 2 5.000 4.847 0.153 + 87 N 2 5.000 5.155 -0.155 + 88 N 2 5.000 5.154 -0.154 + 89 N 2 5.000 5.290 -0.290 + 90 C 3 4.000 3.786 0.214 + 91 O 1 6.000 6.615 -0.615 + 92 N 2 5.000 5.647 -0.647 + 93 H 4 1.000 0.470 0.530 + 94 H 4 1.000 0.425 0.575 + 95 H 4 1.000 0.472 0.528 + 96 H 4 1.000 0.466 0.534 + 97 O 1 6.000 6.671 -0.671 + 98 N 2 5.000 4.851 0.149 + 99 N 2 5.000 5.153 -0.153 + 100 N 2 5.000 5.156 -0.156 + 101 N 2 5.000 5.289 -0.289 + 102 C 3 4.000 3.782 0.218 + 103 O 1 6.000 6.617 -0.617 + 104 N 2 5.000 5.655 -0.655 + 105 H 4 1.000 0.471 0.529 + 106 H 4 1.000 0.424 0.576 + 107 H 4 1.000 0.465 0.535 + 108 H 4 1.000 0.459 0.541 + 109 O 1 6.000 6.668 -0.668 + 110 N 2 5.000 4.846 0.154 + 111 N 2 5.000 5.161 -0.161 + 112 N 2 5.000 5.146 -0.146 + 113 N 2 5.000 5.296 -0.296 + 114 C 3 4.000 3.790 0.210 + 115 O 1 6.000 6.618 -0.618 + 116 N 2 5.000 5.645 -0.645 + 117 H 4 1.000 0.470 0.530 + 118 H 4 1.000 0.424 0.576 + 119 H 4 1.000 0.471 0.529 + 120 H 4 1.000 0.465 0.535 + 121 O 1 6.000 6.674 -0.674 + 122 N 2 5.000 4.846 0.154 + 123 N 2 5.000 5.157 -0.157 + 124 N 2 5.000 5.151 -0.151 + 125 N 2 5.000 5.291 -0.291 + 126 C 3 4.000 3.790 0.210 + 127 O 1 6.000 6.619 -0.619 + 128 N 2 5.000 5.642 -0.642 + 129 H 4 1.000 0.472 0.528 + 130 H 4 1.000 0.423 0.577 + 131 H 4 1.000 0.472 0.528 + 132 H 4 1.000 0.466 0.534 + 133 O 1 6.000 6.669 -0.669 + 134 N 2 5.000 4.847 0.153 + 135 N 2 5.000 5.160 -0.160 + 136 N 2 5.000 5.148 -0.148 + 137 N 2 5.000 5.292 -0.292 + 138 C 3 4.000 3.788 0.212 + 139 O 1 6.000 6.627 -0.627 + 140 N 2 5.000 5.639 -0.639 + 141 H 4 1.000 0.464 0.536 + 142 H 4 1.000 0.414 0.586 + 143 H 4 1.000 0.475 0.525 + 144 H 4 1.000 0.477 0.523 + 145 O 1 6.000 6.675 -0.675 + 146 N 2 5.000 4.840 0.160 + 147 N 2 5.000 5.161 -0.161 + 148 N 2 5.000 5.154 -0.154 + 149 N 2 5.000 5.285 -0.285 + 150 C 3 4.000 3.789 0.211 + 151 O 1 6.000 6.624 -0.624 + 152 N 2 5.000 5.648 -0.648 + 153 H 4 1.000 0.458 0.542 + 154 H 4 1.000 0.420 0.580 + 155 H 4 1.000 0.467 0.533 + 156 H 4 1.000 0.467 0.533 + 157 O 1 6.000 6.671 -0.671 + 158 N 2 5.000 4.852 0.148 + 159 N 2 5.000 5.158 -0.158 + 160 N 2 5.000 5.153 -0.153 + 161 N 2 5.000 5.287 -0.287 + 162 C 3 4.000 3.786 0.214 + 163 O 1 6.000 6.612 -0.612 + 164 N 2 5.000 5.644 -0.644 + 165 H 4 1.000 0.471 0.529 + 166 H 4 1.000 0.428 0.572 + 167 H 4 1.000 0.476 0.524 + 168 H 4 1.000 0.465 0.535 + 169 O 1 6.000 6.674 -0.674 + 170 N 2 5.000 4.851 0.149 + 171 N 2 5.000 5.165 -0.165 + 172 N 2 5.000 5.148 -0.148 + 173 N 2 5.000 5.282 -0.282 + 174 C 3 4.000 3.788 0.212 + 175 O 1 6.000 6.625 -0.625 + 176 N 2 5.000 5.648 -0.648 + 177 H 4 1.000 0.475 0.525 + 178 H 4 1.000 0.413 0.587 + 179 H 4 1.000 0.476 0.524 + 180 H 4 1.000 0.460 0.540 + 181 O 1 6.000 6.677 -0.677 + 182 N 2 5.000 4.843 0.157 + 183 N 2 5.000 5.159 -0.159 + 184 N 2 5.000 5.154 -0.154 + 185 N 2 5.000 5.288 -0.288 + 186 C 3 4.000 3.788 0.212 + 187 O 1 6.000 6.618 -0.618 + 188 N 2 5.000 5.635 -0.635 + 189 H 4 1.000 0.469 0.531 + 190 H 4 1.000 0.422 0.578 + 191 H 4 1.000 0.482 0.518 + 192 H 4 1.000 0.472 0.528 + + Total Charge -0.000 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1435.949289652335210 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O -0.00467063 0.00752719 0.00140049 + 2 2 N -0.00610810 -0.00104118 -0.02955432 + 3 2 N -0.00859744 -0.00606804 -0.01519725 + 4 2 N 0.00827407 0.00934704 0.01786227 + 5 2 N -0.00464652 -0.00358333 0.01056628 + 6 3 C 0.01212540 0.00478999 0.00887755 + 7 1 O 0.02557564 -0.03023070 0.00011835 + 8 2 N -0.01667264 0.01846270 0.03547118 + 9 4 H -0.01556798 0.02738456 -0.01017975 + 10 4 H -0.03425625 0.02240031 0.00822923 + 11 4 H 0.01926609 -0.04531749 -0.05572256 + 12 4 H 0.02494963 0.00664846 0.02268891 + 13 1 O -0.00186604 -0.00347732 -0.00195879 + 14 2 N 0.00655077 -0.00818677 0.01969094 + 15 2 N 0.00358121 -0.00512039 0.00986583 + 16 2 N 0.00429111 -0.00023958 -0.01242162 + 17 2 N -0.00083592 0.00105084 -0.02015513 + 18 3 C -0.01384448 0.01081008 0.00794826 + 19 1 O -0.01456462 -0.00095018 0.00391035 + 20 2 N 0.04560599 -0.02715617 -0.00427478 + 21 4 H 0.01977019 0.03291391 0.02043626 + 22 4 H 0.02170905 0.00662552 -0.01028009 + 23 4 H -0.01211171 -0.01937893 0.03221434 + 24 4 H -0.06169943 0.01152363 -0.04281073 + 25 1 O 0.00409176 -0.00932261 -0.00199194 + 26 2 N 0.00971321 0.00460660 0.02703049 + 27 2 N 0.00371273 0.00110005 0.00667657 + 28 2 N 0.00688275 0.00332473 -0.01180768 + 29 2 N -0.00346308 -0.00094123 -0.01596047 + 30 3 C -0.01783793 -0.00864626 0.00247544 + 31 1 O -0.06268756 0.03856580 0.00941199 + 32 2 N 0.00752269 0.04951994 -0.04447999 + 33 4 H 0.03800952 -0.06995081 0.02989342 + 34 4 H 0.06505076 -0.04485804 -0.01251011 + 35 4 H -0.01410314 0.03375489 0.04559045 + 36 4 H -0.03653435 -0.00804134 -0.03059784 + 37 1 O -0.00026741 0.00662139 0.00227920 + 38 2 N -0.00561640 0.00829633 -0.02201473 + 39 2 N -0.00620233 0.00701411 -0.00338051 + 40 2 N -0.00313009 -0.00232010 0.00871025 + 41 2 N 0.00155248 0.00255814 0.00094449 + 42 3 C 0.01550284 -0.01363313 0.00838303 + 43 1 O 0.02062943 0.02631436 0.00035661 + 44 2 N -0.00970763 -0.01431323 0.02672953 + 45 4 H -0.00957627 -0.02109938 -0.01429264 + 46 4 H -0.03764130 -0.01878099 0.01141634 + 47 4 H 0.01549193 0.03135359 -0.04394002 + 48 4 H 0.02448744 -0.00625659 0.01762843 + 49 1 O -0.00063384 0.00476680 -0.00526726 + 50 2 N -0.00600644 -0.00169281 -0.01632165 + 51 2 N 0.00178601 0.00170377 0.00429191 + 52 2 N 0.00554010 0.00561377 0.00569440 + 53 2 N -0.01227217 -0.01075753 0.01355228 + 54 3 C 0.00583060 0.00659487 -0.00815248 + 55 1 O 0.04380893 -0.03704053 -0.00350284 + 56 2 N -0.01563170 -0.00520739 0.03422594 + 57 4 H -0.01579098 0.03211476 -0.01756945 + 58 4 H -0.05195089 0.03281970 0.01136870 + 59 4 H 0.01288435 -0.03073849 -0.04529941 + 60 4 H 0.03368476 0.00948094 0.02299323 + 61 1 O 0.00168575 -0.00537575 0.01456203 + 62 2 N -0.00367208 0.00222085 -0.00288514 + 63 2 N 0.01539973 -0.01193252 0.00655875 + 64 2 N 0.00090663 0.00071952 -0.01676303 + 65 2 N 0.00875141 -0.00356476 -0.01305536 + 66 3 C -0.02915381 0.01792643 0.01811289 + 67 1 O -0.01596536 -0.02309492 -0.00090690 + 68 2 N 0.00453530 -0.03246078 -0.02073290 + 69 4 H 0.02327667 0.05420336 0.02470812 + 70 4 H 0.03595065 0.01651569 -0.01140392 + 71 4 H -0.01141361 -0.02954591 0.04169040 + 72 4 H -0.03936628 0.01791271 -0.03072202 + 73 1 O 0.00410459 -0.00766021 -0.01184872 + 74 2 N 0.00649390 0.00242154 0.03556321 + 75 2 N 0.00675076 0.00638376 0.01381719 + 76 2 N -0.00744912 -0.00939284 -0.00987943 + 77 2 N 0.00366120 0.00585256 -0.02652636 + 78 3 C -0.00701887 -0.00745067 0.00685758 + 79 1 O -0.03929116 0.03775671 -0.00049631 + 80 2 N 0.02993709 0.02090461 -0.00912464 + 81 4 H 0.02435536 -0.03854063 0.02503644 + 82 4 H 0.05184807 -0.03154972 -0.01217541 + 83 4 H -0.01258452 0.02358489 0.03821661 + 84 4 H -0.06040177 -0.01198404 -0.04318350 + 85 1 O -0.00479780 0.00438561 0.00083477 + 86 2 N -0.00508797 0.00760884 -0.02701154 + 87 2 N -0.00706368 0.00831965 0.00027491 + 88 2 N -0.00221574 -0.00131577 0.00459298 + 89 2 N -0.00121906 0.00134938 0.01430846 + 90 3 C 0.02769749 -0.02001304 -0.00146348 + 91 1 O 0.04453542 0.02712162 -0.00808891 + 92 2 N -0.01880560 0.02385480 0.02228598 + 93 4 H -0.02677135 -0.04277529 -0.02034129 + 94 4 H -0.05362853 -0.03234958 0.01281390 + 95 4 H 0.01519358 0.03013967 -0.03824700 + 96 4 H 0.04382087 -0.01000415 0.03184934 + 97 1 O 0.00474128 0.01002405 -0.00046045 + 98 2 N -0.01347909 -0.00406822 -0.01621128 + 99 2 N -0.00372843 -0.00051910 0.00099527 + 100 2 N 0.00375561 0.00213058 0.01171736 + 101 2 N -0.02108588 -0.01240403 0.01358919 + 102 3 C 0.03494115 0.01887695 -0.01368970 + 103 1 O 0.03714550 -0.02280038 -0.00280838 + 104 2 N 0.02300526 -0.04048864 0.02567776 + 105 4 H -0.02858108 0.04745451 -0.02646145 + 106 4 H -0.04728099 0.02565289 0.01271502 + 107 4 H 0.00370103 -0.01109683 -0.02287197 + 108 4 H 0.01951914 0.00337713 0.01662335 + 109 1 O 0.01007819 -0.00543830 0.00406405 + 110 2 N -0.00346513 0.00040926 0.00488759 + 111 2 N 0.02595175 -0.01837969 0.01906722 + 112 2 N -0.00905201 0.00573640 -0.00849433 + 113 2 N -0.00050715 0.00402533 -0.00616998 + 114 3 C -0.02223655 0.01324375 -0.00709597 + 115 1 O -0.03725203 -0.02988289 0.00118257 + 116 2 N 0.00735573 -0.01386251 -0.02641283 + 117 4 H 0.02462885 0.04004124 0.02287511 + 118 4 H 0.05073046 0.03011402 -0.01148720 + 119 4 H -0.01516473 -0.02752972 0.03772325 + 120 4 H -0.03705901 0.00669952 -0.02451255 + 121 1 O 0.00305646 -0.00717705 0.01025265 + 122 2 N -0.00611878 -0.00500005 0.00042639 + 123 2 N 0.01935286 0.01356160 0.01645066 + 124 2 N -0.00444562 -0.00611920 -0.01632997 + 125 2 N -0.00237139 0.00157911 0.00492638 + 126 3 C -0.01187043 -0.00844987 -0.00996703 + 127 1 O -0.03762698 0.02910989 -0.00294268 + 128 2 N 0.01506135 0.02736718 -0.02380031 + 129 4 H 0.02265552 -0.04769054 0.02607848 + 130 4 H 0.04640783 -0.02511557 -0.01286350 + 131 4 H -0.01187329 0.02825222 0.04464083 + 132 4 H -0.04054184 -0.01288632 -0.03396199 + 133 1 O 0.00054218 0.00593177 -0.00037752 + 134 2 N -0.00586514 0.00307711 -0.01853135 + 135 2 N -0.00609567 0.00826250 0.00065789 + 136 2 N -0.00343498 -0.00071215 0.01058455 + 137 2 N -0.00286275 0.00284774 -0.00765890 + 138 3 C 0.02468239 -0.01652096 0.01139367 + 139 1 O 0.01359985 0.01285265 0.00054353 + 140 2 N -0.05986954 0.00239405 0.00729266 + 141 4 H -0.01229857 -0.02188260 -0.01574263 + 142 4 H -0.02630041 -0.01099259 0.00965523 + 143 4 H 0.01796540 0.03443766 -0.04953050 + 144 4 H 0.06968512 -0.02027194 0.04939759 + 145 1 O -0.00164575 0.00926015 -0.00849084 + 146 2 N -0.00415917 0.00018809 -0.01923048 + 147 2 N -0.01882312 -0.01342779 0.00809324 + 148 2 N -0.00788458 -0.00484177 0.00326575 + 149 2 N 0.00150081 -0.00093986 0.00527689 + 150 3 C 0.03909823 0.02786298 0.00532882 + 151 1 O 0.02830260 -0.02490324 0.00198590 + 152 2 N -0.02089617 -0.00637577 -0.00865567 + 153 4 H -0.00924580 0.01196327 -0.00956278 + 154 4 H -0.04028514 0.02450805 0.00967109 + 155 4 H 0.00491085 -0.01187045 -0.02272007 + 156 4 H 0.04171377 0.01150028 0.03161959 + 157 1 O -0.00479279 -0.00346047 0.00183973 + 158 2 N 0.00813861 -0.00807513 0.00706390 + 159 2 N 0.00588262 -0.00518185 0.01082317 + 160 2 N 0.00274788 -0.00020134 -0.01837400 + 161 2 N 0.00458316 -0.00284673 -0.00399984 + 162 3 C -0.02225020 0.01830494 0.01044855 + 163 1 O -0.05181558 -0.03793095 0.00482088 + 164 2 N 0.01404183 -0.01700798 -0.03824725 + 165 4 H 0.02574781 0.04645537 0.02577715 + 166 4 H 0.06049157 0.03915236 -0.01442936 + 167 4 H -0.01528719 -0.03661973 0.05674649 + 168 4 H -0.03768016 0.00859507 -0.03423530 + 169 1 O 0.00114614 -0.00831562 0.00597612 + 170 2 N 0.01134181 0.00871994 0.01001876 + 171 2 N 0.00127684 -0.00029701 0.01104692 + 172 2 N 0.01217824 0.00852233 -0.01084771 + 173 2 N -0.00811319 -0.00281632 -0.01358911 + 174 3 C -0.02826063 -0.02256362 0.00497390 + 175 1 O -0.01500217 0.01126499 -0.00251109 + 176 2 N -0.00086319 0.02028176 -0.04947795 + 177 4 H 0.03069483 -0.05539159 0.02684230 + 178 4 H 0.02320861 -0.01017937 -0.00804146 + 179 4 H -0.01688296 0.03566240 0.05011065 + 180 4 H -0.02608184 -0.00392163 -0.02047757 + 181 1 O -0.00406224 0.00612107 0.00138897 + 182 2 N 0.01189131 -0.00565155 -0.02027214 + 183 2 N -0.03052594 0.02040857 0.00214727 + 184 2 N -0.00046816 0.00168178 0.00563841 + 185 2 N -0.00206903 -0.00200861 0.00921275 + 186 3 C 0.02676548 -0.01895109 -0.00756126 + 187 1 O 0.02439006 0.02817641 0.00530474 + 188 2 N -0.04208017 -0.00302879 0.03177567 + 189 4 H -0.01913890 -0.03703521 -0.02119063 + 190 4 H -0.04705625 -0.02212497 0.01524205 + 191 4 H 0.02654749 0.04909589 -0.07459323 + 192 4 H 0.06077728 -0.01544694 0.04358168 + SUM OF ATOMIC FORCES 0.00648731 0.01591020 0.00106595 0.01721499 + + Centre of mass motion (COM): x = 0.0000000573 + y = 0.0000001253 + z = 0.0000000104 + + ******************************************************************************* + ENSEMBLE TYPE = NPT_F + STEP NUMBER = 3 + TIME [fs] = 1.500000 + CONSERVED QUANTITY [hartree] = -0.142315333772E+04 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 8.37 33.78 + ENERGY DRIFT PER ATOM [K] = -0.658896650300E+02 -0.394604015196E+02 + POTENTIAL ENERGY[hartree] = -0.143594928965E+04 -0.143554230372E+04 + KINETIC ENERGY [hartree] = 0.128859582170E+01 0.893569977588E+00 + TEMPERATURE [K] = 1420.265 984.875 + PRESSURE [bar] = 0.911612776728E+05 0.127018389567E+06 + BAROSTAT TEMP[K] = 0.236093965112E+03 0.250917340438E+03 + VOLUME[bohr^3] = 0.112809480875E+05 0.112806434166E+05 + CELL LNTHS[bohr] = 0.2056184E+02 0.2221045E+02 0.2479909E+02 + AVE. CELL LNTHS[bohr] = 0.2056241E+02 0.2220940E+02 0.2479878E+02 + CELL ANGLS[deg] = 0.9001497E+02 0.9508014E+02 0.9000704E+02 + AVE. CELL ANGLS[deg] = 0.9000998E+02 0.9507717E+02 0.9000468E+02 + ******************************************************************************* + + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 777874 cutoff [a.u.] 150.00 + count for grid 2: 351671 cutoff [a.u.] 50.00 + count for grid 3: 224021 cutoff [a.u.] 16.67 + count for grid 4: 98559 cutoff [a.u.] 5.56 + total gridlevel count : 1452125 + + PW_GRID| Information for grid number 17 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 150.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -60 59 Points: 120 + PW_GRID| Bounds 2 -62 62 Points: 125 + PW_GRID| Bounds 3 -72 71 Points: 144 + PW_GRID| Volume element (a.u.^3) 0.5223E-02 Volume (a.u.^3) 11280.7778 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 60000.0 60000 60000 + PW_GRID| G-Rays 500.0 500 500 + PW_GRID| Real Space Points 60000.0 72000 54000 + + PW_GRID| Information for grid number 18 + PW_GRID| Number of the reference grid 17 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 50.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -36 35 Points: 72 + PW_GRID| Bounds 2 -36 35 Points: 72 + PW_GRID| Bounds 3 -40 39 Points: 80 + PW_GRID| Volume element (a.u.^3) 0.2720E-01 Volume (a.u.^3) 11280.7778 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 11520.0 11592 11448 + PW_GRID| G-Rays 160.0 161 159 + PW_GRID| Real Space Points 11520.0 11520 11520 + + PW_GRID| Information for grid number 19 + PW_GRID| Number of the reference grid 17 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 16.7 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -20 19 Points: 40 + PW_GRID| Bounds 2 -22 22 Points: 45 + PW_GRID| Bounds 3 -22 22 Points: 45 + PW_GRID| Volume element (a.u.^3) 0.1393 Volume (a.u.^3) 11280.7778 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 2250.0 2320 2200 + PW_GRID| G-Rays 56.2 58 55 + PW_GRID| Real Space Points 2250.0 4050 2025 + + PW_GRID| Information for grid number 20 + PW_GRID| Number of the reference grid 17 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 6 6 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 5.6 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -12 11 Points: 24 + PW_GRID| Bounds 2 -12 11 Points: 24 + PW_GRID| Bounds 3 -13 13 Points: 27 + PW_GRID| Volume element (a.u.^3) 0.7254 Volume (a.u.^3) 11280.7778 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 432.0 456 384 + PW_GRID| G-Rays 18.0 19 16 + PW_GRID| Real Space Points 432.0 432 432 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 17 + RS_GRID| Bounds 1 -60 59 Points: 120 + RS_GRID| Bounds 2 -62 62 Points: 125 + RS_GRID| Bounds 3 -72 71 Points: 144 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 23 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 23 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 66.8 67 66 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 70.0 70 70 + + RS_GRID| Information for grid number 18 + RS_GRID| Bounds 1 -36 35 Points: 72 + RS_GRID| Bounds 2 -36 35 Points: 72 + RS_GRID| Bounds 3 -40 39 Points: 80 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 19 + RS_GRID| Bounds 1 -20 19 Points: 40 + RS_GRID| Bounds 2 -22 22 Points: 45 + RS_GRID| Bounds 3 -22 22 Points: 45 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 20 + RS_GRID| Bounds 1 -12 11 Points: 24 + RS_GRID| Bounds 2 -12 11 Points: 24 + RS_GRID| Bounds 3 -13 13 Points: 27 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + Number of electrons: 720 + Number of occupied orbitals: 360 + Number of molecular orbitals: 360 + + Number of orbital functions: 1984 + Number of independent orbital functions: 1984 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 2 + + B(1) = 2.800000 + B(2) = -2.800000 + B(3) = 1.200000 + B(4) = -0.200000 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_ALL : diagonalization, state selective + Precond_solver : DEFAULT + stepsize : 0.15000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.15E+00 1.0 0.00005446 -1436.1057045111 -1.44E+03 + 2 OT DIIS 0.15E+00 1.2 0.00003929 -1436.1058649906 -1.60E-04 + 3 OT DIIS 0.15E+00 1.1 0.00002670 -1436.1058996705 -3.47E-05 + 4 OT DIIS 0.15E+00 1.1 0.00001840 -1436.1059162348 -1.66E-05 + 5 OT DIIS 0.15E+00 1.1 0.00000206 -1436.1059222538 -6.02E-06 + + *** SCF run converged in 5 steps *** + + + Electronic density on regular grids: -719.9999998297 0.0000001703 + Core density on regular grids: 719.9999999720 -0.0000000280 + Total charge density on r-space grids: 0.0000001423 + Total charge density g-space grids: 0.0000001423 + + Overlap energy of the core charge distribution: 0.00000604160151 + Self energy of the core charge distribution: -3620.51859390348045 + Core Hamiltonian energy: 1062.82075577085061 + Hartree energy: 1487.42695712375053 + Exchange-correlation energy: -365.28092450642913 + Dispersion energy: -0.55412278009796 + + Total energy: -1436.10592225380492 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 O 1 6.443828 -0.443828 + 2 N 2 4.824441 0.175559 + 3 N 2 5.100716 -0.100716 + 4 N 2 5.129883 -0.129883 + 5 N 2 5.205897 -0.205897 + 6 C 3 3.945317 0.054683 + 7 O 1 6.225744 -0.225744 + 8 N 2 4.690209 0.309791 + 9 H 4 0.862181 0.137819 + 10 H 4 0.859889 0.140111 + 11 H 4 0.862693 0.137307 + 12 H 4 0.862080 0.137920 + 13 O 1 6.435806 -0.435806 + 14 N 2 4.828640 0.171360 + 15 N 2 5.113602 -0.113602 + 16 N 2 5.133954 -0.133954 + 17 N 2 5.190569 -0.190569 + 18 C 3 3.947334 0.052666 + 19 O 1 6.252808 -0.252808 + 20 N 2 4.670733 0.329267 + 21 H 4 0.863822 0.136178 + 22 H 4 0.846457 0.153543 + 23 H 4 0.847084 0.152916 + 24 H 4 0.876797 0.123203 + 25 O 1 6.443964 -0.443964 + 26 N 2 4.821339 0.178661 + 27 N 2 5.113912 -0.113912 + 28 N 2 5.132129 -0.132129 + 29 N 2 5.185383 -0.185383 + 30 C 3 3.949273 0.050727 + 31 O 1 6.204900 -0.204900 + 32 N 2 4.658781 0.341219 + 33 H 4 0.879550 0.120450 + 34 H 4 0.873344 0.126656 + 35 H 4 0.855481 0.144519 + 36 H 4 0.865279 0.134721 + 37 O 1 6.441479 -0.441479 + 38 N 2 4.818796 0.181204 + 39 N 2 5.113304 -0.113304 + 40 N 2 5.133220 -0.133220 + 41 N 2 5.194423 -0.194423 + 42 C 3 3.949438 0.050562 + 43 O 1 6.221226 -0.221226 + 44 N 2 4.705024 0.294976 + 45 H 4 0.856800 0.143200 + 46 H 4 0.859166 0.140834 + 47 H 4 0.854952 0.145048 + 48 H 4 0.859435 0.140565 + 49 O 1 6.433225 -0.433225 + 50 N 2 4.820350 0.179650 + 51 N 2 5.108036 -0.108036 + 52 N 2 5.146186 -0.146186 + 53 N 2 5.194548 -0.194548 + 54 C 3 3.947663 0.052337 + 55 O 1 6.212044 -0.212044 + 56 N 2 4.685283 0.314717 + 57 H 4 0.861460 0.138540 + 58 H 4 0.868045 0.131955 + 59 H 4 0.854023 0.145977 + 60 H 4 0.860643 0.139357 + 61 O 1 6.421367 -0.421367 + 62 N 2 4.815334 0.184666 + 63 N 2 5.109463 -0.109463 + 64 N 2 5.146469 -0.146469 + 65 N 2 5.199972 -0.199972 + 66 C 3 3.950626 0.049374 + 67 O 1 6.229385 -0.229385 + 68 N 2 4.662785 0.337215 + 69 H 4 0.874285 0.125715 + 70 H 4 0.858380 0.141620 + 71 H 4 0.855039 0.144961 + 72 H 4 0.870442 0.129558 + 73 O 1 6.454318 -0.454318 + 74 N 2 4.829467 0.170533 + 75 N 2 5.101402 -0.101402 + 76 N 2 5.134865 -0.134865 + 77 N 2 5.205608 -0.205608 + 78 C 3 3.939299 0.060701 + 79 O 1 6.211526 -0.211526 + 80 N 2 4.664123 0.335877 + 81 H 4 0.867616 0.132384 + 82 H 4 0.868515 0.131485 + 83 H 4 0.851671 0.148329 + 84 H 4 0.875689 0.124311 + 85 O 1 6.447485 -0.447485 + 86 N 2 4.819563 0.180437 + 87 N 2 5.113643 -0.113643 + 88 N 2 5.141239 -0.141239 + 89 N 2 5.196959 -0.196959 + 90 C 3 3.946174 0.053826 + 91 O 1 6.209975 -0.209975 + 92 N 2 4.672690 0.327310 + 93 H 4 0.869776 0.130224 + 94 H 4 0.867280 0.132720 + 95 H 4 0.852898 0.147102 + 96 H 4 0.868434 0.131566 + 97 O 1 6.437130 -0.437130 + 98 N 2 4.821576 0.178424 + 99 N 2 5.106929 -0.106929 + 100 N 2 5.147079 -0.147079 + 101 N 2 5.196809 -0.196809 + 102 C 3 3.945196 0.054804 + 103 O 1 6.214806 -0.214806 + 104 N 2 4.707764 0.292236 + 105 H 4 0.870466 0.129534 + 106 H 4 0.863544 0.136456 + 107 H 4 0.839602 0.160398 + 108 H 4 0.854720 0.145280 + 109 O 1 6.433186 -0.433186 + 110 N 2 4.820136 0.179864 + 111 N 2 5.111098 -0.111098 + 112 N 2 5.131430 -0.131430 + 113 N 2 5.207836 -0.207836 + 114 C 3 3.954162 0.045838 + 115 O 1 6.210638 -0.210638 + 116 N 2 4.680105 0.319895 + 117 H 4 0.868868 0.131132 + 118 H 4 0.866217 0.133783 + 119 H 4 0.851489 0.148511 + 120 H 4 0.862906 0.137094 + 121 O 1 6.425253 -0.425253 + 122 N 2 4.818119 0.181881 + 123 N 2 5.106168 -0.106168 + 124 N 2 5.135662 -0.135662 + 125 N 2 5.206058 -0.206058 + 126 C 3 3.954920 0.045080 + 127 O 1 6.217906 -0.217906 + 128 N 2 4.664225 0.335775 + 129 H 4 0.871269 0.128731 + 130 H 4 0.864824 0.135176 + 131 H 4 0.852938 0.147062 + 132 H 4 0.869466 0.130534 + 133 O 1 6.436206 -0.436206 + 134 N 2 4.815863 0.184137 + 135 N 2 5.116537 -0.116537 + 136 N 2 5.132567 -0.132567 + 137 N 2 5.199321 -0.199321 + 138 C 3 3.953071 0.046929 + 139 O 1 6.244033 -0.244033 + 140 N 2 4.657489 0.342511 + 141 H 4 0.859862 0.140138 + 142 H 4 0.850082 0.149918 + 143 H 4 0.857917 0.142083 + 144 H 4 0.880085 0.119915 + 145 O 1 6.434235 -0.434235 + 146 N 2 4.804308 0.195692 + 147 N 2 5.123068 -0.123068 + 148 N 2 5.143280 -0.143280 + 149 N 2 5.188365 -0.188365 + 150 C 3 3.953270 0.046730 + 151 O 1 6.221457 -0.221457 + 152 N 2 4.715284 0.284716 + 153 H 4 0.848734 0.151266 + 154 H 4 0.861593 0.138407 + 155 H 4 0.841098 0.158902 + 156 H 4 0.867426 0.132574 + 157 O 1 6.436190 -0.436190 + 158 N 2 4.826851 0.173149 + 159 N 2 5.110488 -0.110488 + 160 N 2 5.135249 -0.135249 + 161 N 2 5.197479 -0.197479 + 162 C 3 3.952090 0.047910 + 163 O 1 6.203990 -0.203990 + 164 N 2 4.664073 0.335927 + 165 H 4 0.871467 0.128533 + 166 H 4 0.875420 0.124580 + 167 H 4 0.858841 0.141159 + 168 H 4 0.868989 0.131011 + 169 O 1 6.432749 -0.432749 + 170 N 2 4.831335 0.168665 + 171 N 2 5.127498 -0.127498 + 172 N 2 5.126343 -0.126343 + 173 N 2 5.186367 -0.186367 + 174 C 3 3.950730 0.049270 + 175 O 1 6.244753 -0.244753 + 176 N 2 4.669852 0.330148 + 177 H 4 0.874919 0.125081 + 178 H 4 0.848672 0.151328 + 179 H 4 0.859645 0.140355 + 180 H 4 0.860349 0.139651 + 181 O 1 6.442260 -0.442260 + 182 N 2 4.803075 0.196925 + 183 N 2 5.106117 -0.106117 + 184 N 2 5.148219 -0.148219 + 185 N 2 5.196663 -0.196663 + 186 C 3 3.952524 0.047476 + 187 O 1 6.221295 -0.221295 + 188 N 2 4.637969 0.362031 + 189 H 4 0.868413 0.131587 + 190 H 4 0.861640 0.138360 + 191 H 4 0.866945 0.133055 + 192 H 4 0.878538 0.121462 + # Total charge 720.000000 0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Net charge + 1 O 1 6.000 6.690 -0.690 + 2 N 2 5.000 4.854 0.146 + 3 N 2 5.000 5.154 -0.154 + 4 N 2 5.000 5.146 -0.146 + 5 N 2 5.000 5.294 -0.294 + 6 C 3 4.000 3.780 0.220 + 7 O 1 6.000 6.637 -0.637 + 8 N 2 5.000 5.670 -0.670 + 9 H 4 1.000 0.459 0.541 + 10 H 4 1.000 0.407 0.593 + 11 H 4 1.000 0.465 0.535 + 12 H 4 1.000 0.447 0.553 + 13 O 1 6.000 6.681 -0.681 + 14 N 2 5.000 4.856 0.144 + 15 N 2 5.000 5.159 -0.159 + 16 N 2 5.000 5.149 -0.149 + 17 N 2 5.000 5.284 -0.284 + 18 C 3 4.000 3.782 0.218 + 19 O 1 6.000 6.645 -0.645 + 20 N 2 5.000 5.666 -0.666 + 21 H 4 1.000 0.459 0.541 + 22 H 4 1.000 0.403 0.597 + 23 H 4 1.000 0.453 0.547 + 24 H 4 1.000 0.458 0.542 + 25 O 1 6.000 6.686 -0.686 + 26 N 2 5.000 4.851 0.149 + 27 N 2 5.000 5.159 -0.159 + 28 N 2 5.000 5.149 -0.149 + 29 N 2 5.000 5.280 -0.280 + 30 C 3 4.000 3.781 0.219 + 31 O 1 6.000 6.629 -0.629 + 32 N 2 5.000 5.668 -0.668 + 33 H 4 1.000 0.467 0.533 + 34 H 4 1.000 0.419 0.581 + 35 H 4 1.000 0.459 0.541 + 36 H 4 1.000 0.449 0.551 + 37 O 1 6.000 6.686 -0.686 + 38 N 2 5.000 4.849 0.151 + 39 N 2 5.000 5.157 -0.157 + 40 N 2 5.000 5.149 -0.149 + 41 N 2 5.000 5.290 -0.290 + 42 C 3 4.000 3.783 0.217 + 43 O 1 6.000 6.639 -0.639 + 44 N 2 5.000 5.669 -0.669 + 45 H 4 1.000 0.457 0.543 + 46 H 4 1.000 0.411 0.589 + 47 H 4 1.000 0.459 0.541 + 48 H 4 1.000 0.448 0.552 + 49 O 1 6.000 6.681 -0.681 + 50 N 2 5.000 4.850 0.150 + 51 N 2 5.000 5.154 -0.154 + 52 N 2 5.000 5.159 -0.159 + 53 N 2 5.000 5.287 -0.287 + 54 C 3 4.000 3.782 0.218 + 55 O 1 6.000 6.638 -0.638 + 56 N 2 5.000 5.665 -0.665 + 57 H 4 1.000 0.458 0.542 + 58 H 4 1.000 0.416 0.584 + 59 H 4 1.000 0.457 0.543 + 60 H 4 1.000 0.450 0.550 + 61 O 1 6.000 6.681 -0.681 + 62 N 2 5.000 4.846 0.154 + 63 N 2 5.000 5.156 -0.156 + 64 N 2 5.000 5.156 -0.156 + 65 N 2 5.000 5.289 -0.289 + 66 C 3 4.000 3.785 0.215 + 67 O 1 6.000 6.638 -0.638 + 68 N 2 5.000 5.661 -0.661 + 69 H 4 1.000 0.464 0.536 + 70 H 4 1.000 0.409 0.591 + 71 H 4 1.000 0.460 0.540 + 72 H 4 1.000 0.454 0.546 + 73 O 1 6.000 6.690 -0.690 + 74 N 2 5.000 4.859 0.141 + 75 N 2 5.000 5.155 -0.155 + 76 N 2 5.000 5.149 -0.149 + 77 N 2 5.000 5.297 -0.297 + 78 C 3 4.000 3.777 0.223 + 79 O 1 6.000 6.633 -0.633 + 80 N 2 5.000 5.661 -0.661 + 81 H 4 1.000 0.460 0.540 + 82 H 4 1.000 0.415 0.585 + 83 H 4 1.000 0.455 0.545 + 84 H 4 1.000 0.460 0.540 + 85 O 1 6.000 6.684 -0.684 + 86 N 2 5.000 4.847 0.153 + 87 N 2 5.000 5.156 -0.156 + 88 N 2 5.000 5.155 -0.155 + 89 N 2 5.000 5.290 -0.290 + 90 C 3 4.000 3.785 0.215 + 91 O 1 6.000 6.630 -0.630 + 92 N 2 5.000 5.668 -0.668 + 93 H 4 1.000 0.461 0.539 + 94 H 4 1.000 0.416 0.584 + 95 H 4 1.000 0.458 0.542 + 96 H 4 1.000 0.452 0.548 + 97 O 1 6.000 6.680 -0.680 + 98 N 2 5.000 4.853 0.147 + 99 N 2 5.000 5.153 -0.153 + 100 N 2 5.000 5.158 -0.158 + 101 N 2 5.000 5.289 -0.289 + 102 C 3 4.000 3.780 0.220 + 103 O 1 6.000 6.633 -0.633 + 104 N 2 5.000 5.675 -0.675 + 105 H 4 1.000 0.462 0.538 + 106 H 4 1.000 0.415 0.585 + 107 H 4 1.000 0.451 0.549 + 108 H 4 1.000 0.447 0.553 + 109 O 1 6.000 6.676 -0.676 + 110 N 2 5.000 4.846 0.154 + 111 N 2 5.000 5.163 -0.163 + 112 N 2 5.000 5.144 -0.144 + 113 N 2 5.000 5.298 -0.298 + 114 C 3 4.000 3.789 0.211 + 115 O 1 6.000 6.634 -0.634 + 116 N 2 5.000 5.664 -0.664 + 117 H 4 1.000 0.461 0.539 + 118 H 4 1.000 0.415 0.585 + 119 H 4 1.000 0.456 0.544 + 120 H 4 1.000 0.452 0.548 + 121 O 1 6.000 6.683 -0.683 + 122 N 2 5.000 4.846 0.154 + 123 N 2 5.000 5.158 -0.158 + 124 N 2 5.000 5.151 -0.151 + 125 N 2 5.000 5.292 -0.292 + 126 C 3 4.000 3.790 0.210 + 127 O 1 6.000 6.636 -0.636 + 128 N 2 5.000 5.662 -0.662 + 129 H 4 1.000 0.463 0.537 + 130 H 4 1.000 0.414 0.586 + 131 H 4 1.000 0.458 0.542 + 132 H 4 1.000 0.452 0.548 + 133 O 1 6.000 6.678 -0.678 + 134 N 2 5.000 4.847 0.153 + 135 N 2 5.000 5.162 -0.162 + 136 N 2 5.000 5.148 -0.148 + 137 N 2 5.000 5.292 -0.292 + 138 C 3 4.000 3.787 0.213 + 139 O 1 6.000 6.644 -0.644 + 140 N 2 5.000 5.658 -0.658 + 141 H 4 1.000 0.456 0.544 + 142 H 4 1.000 0.405 0.595 + 143 H 4 1.000 0.460 0.540 + 144 H 4 1.000 0.463 0.537 + 145 O 1 6.000 6.685 -0.685 + 146 N 2 5.000 4.838 0.162 + 147 N 2 5.000 5.164 -0.164 + 148 N 2 5.000 5.155 -0.155 + 149 N 2 5.000 5.283 -0.283 + 150 C 3 4.000 3.788 0.212 + 151 O 1 6.000 6.642 -0.642 + 152 N 2 5.000 5.666 -0.666 + 153 H 4 1.000 0.449 0.551 + 154 H 4 1.000 0.411 0.589 + 155 H 4 1.000 0.454 0.546 + 156 H 4 1.000 0.454 0.546 + 157 O 1 6.000 6.680 -0.680 + 158 N 2 5.000 4.854 0.146 + 159 N 2 5.000 5.159 -0.159 + 160 N 2 5.000 5.154 -0.154 + 161 N 2 5.000 5.286 -0.286 + 162 C 3 4.000 3.785 0.215 + 163 O 1 6.000 6.628 -0.628 + 164 N 2 5.000 5.666 -0.666 + 165 H 4 1.000 0.462 0.538 + 166 H 4 1.000 0.419 0.581 + 167 H 4 1.000 0.461 0.539 + 168 H 4 1.000 0.451 0.549 + 169 O 1 6.000 6.684 -0.684 + 170 N 2 5.000 4.852 0.148 + 171 N 2 5.000 5.168 -0.168 + 172 N 2 5.000 5.146 -0.146 + 173 N 2 5.000 5.280 -0.280 + 174 C 3 4.000 3.787 0.213 + 175 O 1 6.000 6.642 -0.642 + 176 N 2 5.000 5.669 -0.669 + 177 H 4 1.000 0.466 0.534 + 178 H 4 1.000 0.404 0.596 + 179 H 4 1.000 0.461 0.539 + 180 H 4 1.000 0.447 0.553 + 181 O 1 6.000 6.687 -0.687 + 182 N 2 5.000 4.841 0.159 + 183 N 2 5.000 5.160 -0.160 + 184 N 2 5.000 5.155 -0.155 + 185 N 2 5.000 5.287 -0.287 + 186 C 3 4.000 3.787 0.213 + 187 O 1 6.000 6.635 -0.635 + 188 N 2 5.000 5.655 -0.655 + 189 H 4 1.000 0.460 0.540 + 190 H 4 1.000 0.413 0.587 + 191 H 4 1.000 0.466 0.534 + 192 H 4 1.000 0.458 0.542 + + Total Charge -0.000 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1436.105922340675761 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O -0.00553906 0.00605489 0.00012908 + 2 2 N -0.00598873 -0.00044410 -0.02831036 + 3 2 N -0.00780259 -0.00602765 -0.01846682 + 4 2 N 0.01081656 0.01167345 0.01849761 + 5 2 N -0.00447846 -0.00298895 0.01085151 + 6 3 C 0.00741890 0.00036066 0.01046861 + 7 1 O 0.00315457 -0.01592454 0.00515070 + 8 2 N 0.01934016 0.02371100 -0.00626611 + 9 4 H -0.00099872 -0.00180618 0.00320531 + 10 4 H -0.01224910 0.00621899 0.00400459 + 11 4 H 0.00006652 -0.01101291 -0.00586431 + 12 4 H -0.00628979 -0.00234548 0.00126258 + 13 1 O -0.00293268 -0.00275506 -0.00106469 + 14 2 N 0.00665291 -0.00844804 0.01558594 + 15 2 N 0.00124022 -0.00375671 0.01145687 + 16 2 N 0.00582938 -0.00134273 -0.01129806 + 17 2 N -0.00280066 0.00242351 -0.02379097 + 18 3 C -0.00961040 0.00803292 0.01151575 + 19 1 O 0.00385349 0.01568062 0.00308197 + 20 2 N 0.01058769 -0.01745444 0.01627897 + 21 4 H 0.00462065 0.00121175 0.00928178 + 22 4 H 0.00204680 -0.00934812 -0.00962947 + 23 4 H 0.00148936 0.01297796 -0.00760814 + 24 4 H -0.02305406 -0.00060836 -0.01329234 + 25 1 O 0.00527815 -0.00860492 -0.00075853 + 26 2 N 0.01065061 0.00512711 0.02494782 + 27 2 N 0.00138419 -0.00043229 0.00732470 + 28 2 N 0.00928367 0.00518003 -0.01034792 + 29 2 N -0.00627501 -0.00318176 -0.01798683 + 30 3 C -0.01482770 -0.00536767 0.00441766 + 31 1 O -0.03763615 0.01575847 0.00684356 + 32 2 N -0.02354411 0.03837520 -0.01051052 + 33 4 H 0.02039911 -0.03201383 0.01476698 + 34 4 H 0.03813001 -0.02411339 -0.00932437 + 35 4 H 0.00302443 -0.00018746 0.00139095 + 36 4 H -0.00282021 0.00087822 -0.00724841 + 37 1 O 0.00005444 0.00741853 0.00132546 + 38 2 N -0.00532148 0.00848045 -0.01860230 + 39 2 N -0.00472677 0.00625420 -0.00291689 + 40 2 N -0.00405648 -0.00213334 0.00646583 + 41 2 N 0.00347172 0.00257586 -0.00170754 + 42 3 C 0.01178966 -0.01173757 0.00978146 + 43 1 O -0.00311069 0.01076839 0.00592421 + 44 2 N 0.02370579 -0.02109893 -0.00730991 + 45 4 H 0.00667041 0.00728060 -0.00336104 + 46 4 H -0.01645451 -0.00010559 0.00783426 + 47 4 H -0.00271648 -0.00183375 -0.00004414 + 48 4 H -0.00479086 0.00326270 -0.00522708 + 49 1 O -0.00066555 0.00208091 -0.00867463 + 50 2 N -0.00604069 -0.00146081 -0.01108601 + 51 2 N 0.00575242 0.00408601 0.00690945 + 52 2 N 0.00721396 0.00673654 0.00259349 + 53 2 N -0.01449095 -0.01244642 0.01475187 + 54 3 C -0.00085051 0.00278731 -0.01163752 + 55 1 O 0.01959260 -0.01809803 0.00029633 + 56 2 N 0.01795051 0.00115324 0.00475275 + 57 4 H 0.00036909 0.00097370 -0.00705420 + 58 4 H -0.02724654 0.01334416 0.00798014 + 59 4 H -0.00435485 0.00247329 -0.00114492 + 60 4 H 0.00169093 0.00183374 -0.00172352 + 61 1 O 0.00174902 -0.00537454 0.02110593 + 62 2 N -0.00668788 0.00504811 -0.01370293 + 63 2 N 0.01670839 -0.01261882 0.00703215 + 64 2 N 0.00116720 -0.00002350 -0.01704761 + 65 2 N 0.00996120 -0.00377508 -0.01424683 + 66 3 C -0.02996462 0.01750498 0.02472270 + 67 1 O 0.00714898 -0.00722521 -0.00679828 + 68 2 N -0.03261792 -0.02318548 0.01136422 + 69 4 H 0.00439367 0.02101478 0.01033064 + 70 4 H 0.01602890 -0.00220282 -0.00746880 + 71 4 H 0.00652081 0.00330387 0.00023947 + 72 4 H -0.00384836 0.01113838 -0.00471329 + 73 1 O 0.00554348 -0.00591991 -0.01375089 + 74 2 N 0.00650041 0.00228691 0.03592851 + 75 2 N 0.00533424 0.00635903 0.01658140 + 76 2 N -0.00970290 -0.01157768 -0.00780265 + 77 2 N 0.00311189 0.00597510 -0.03206537 + 78 3 C -0.00069141 -0.00384301 0.01011182 + 79 1 O -0.01366793 0.01997172 -0.00447708 + 80 2 N -0.01076317 0.00717561 0.01462479 + 81 4 H 0.00922639 -0.00557078 0.01366569 + 82 4 H 0.02732337 -0.01199922 -0.00992503 + 83 4 H 0.00354969 -0.01003523 -0.00199117 + 84 4 H -0.02223822 0.00116742 -0.01446867 + 85 1 O -0.00641410 0.00392289 -0.00073115 + 86 2 N -0.00443322 0.00763237 -0.02494804 + 87 2 N -0.00581675 0.00798755 0.00173996 + 88 2 N -0.00282390 -0.00092060 0.00109228 + 89 2 N -0.00002557 0.00084808 0.01592116 + 90 3 C 0.02765651 -0.01998627 -0.00295562 + 91 1 O 0.02030119 0.00696562 -0.00606386 + 92 2 N 0.01652161 0.01429629 -0.00786821 + 93 4 H -0.01148097 -0.01007146 -0.00557198 + 94 4 H -0.02917906 -0.01227953 0.01079938 + 95 4 H -0.00119747 -0.00301129 0.00399027 + 96 4 H 0.00948241 0.00120764 0.00589251 + 97 1 O 0.00640494 0.00942138 -0.00242902 + 98 2 N -0.01559294 -0.00436523 -0.01071577 + 99 2 N -0.00144447 0.00121247 0.00268844 + 100 2 N 0.00472247 0.00201605 0.01034065 + 101 2 N -0.02600788 -0.01453178 0.01502725 + 102 3 C 0.03725705 0.01878748 -0.01931456 + 103 1 O 0.01416629 -0.00122893 0.00149835 + 104 2 N 0.05175735 -0.02696655 -0.00035333 + 105 4 H -0.01191903 0.01287962 -0.01409538 + 106 4 H -0.02465493 0.00579404 0.00871471 + 107 4 H -0.01220319 0.01811405 0.01231428 + 108 4 H -0.00944884 -0.00553169 -0.00459379 + 109 1 O 0.01259817 -0.00520946 0.00687303 + 110 2 N -0.00651273 0.00281815 -0.00387583 + 111 2 N 0.03028724 -0.02117730 0.02332891 + 112 2 N -0.01194304 0.00665493 -0.00619710 + 113 2 N -0.00232835 0.00623314 -0.00509478 + 114 3 C -0.02080716 0.01123968 -0.00821494 + 115 1 O -0.01150581 -0.01156859 -0.00301402 + 116 2 N -0.02694748 -0.00229251 0.00338487 + 117 4 H 0.00856005 0.00783740 0.00978943 + 118 4 H 0.02628511 0.01095714 -0.00891094 + 119 4 H 0.00161054 0.00557421 -0.00356974 + 120 4 H -0.00521333 -0.00523718 0.00092349 + 121 1 O 0.00363880 -0.00591493 0.01531989 + 122 2 N -0.00986779 -0.00732414 -0.00943494 + 123 2 N 0.02179205 0.01587934 0.02004054 + 124 2 N -0.00588463 -0.00744607 -0.01645648 + 125 2 N -0.00455132 0.00052472 0.00915181 + 126 3 C -0.00724356 -0.00532113 -0.01191221 + 127 1 O -0.01395530 0.01048245 -0.00727900 + 128 2 N -0.01853122 0.01701801 0.00737326 + 129 4 H 0.00268486 -0.01477633 0.01448655 + 130 4 H 0.02292685 -0.00585155 -0.01112304 + 131 4 H 0.00547816 -0.00520775 0.00253930 + 132 4 H -0.00465846 -0.00271210 -0.01015091 + 133 1 O 0.00118936 0.00633494 -0.00223527 + 134 2 N -0.00567836 0.00149682 -0.01381416 + 135 2 N -0.00445824 0.00783196 0.00225623 + 136 2 N -0.00455956 -0.00003120 0.00898428 + 137 2 N -0.00226624 0.00283923 -0.01266522 + 138 3 C 0.02389906 -0.01552101 0.01345786 + 139 1 O -0.00804687 -0.00155504 0.00409292 + 140 2 N -0.01627338 -0.00413801 -0.01681771 + 141 4 H 0.00359630 0.00663169 -0.00462297 + 142 4 H -0.00580232 0.00487503 0.00764551 + 143 4 H 0.00017734 -0.00113953 -0.00498174 + 144 4 H 0.02860109 -0.00682337 0.01774697 + 145 1 O -0.00180645 0.00871066 -0.01316985 + 146 2 N -0.00320589 0.00131208 -0.01478230 + 147 2 N -0.02145922 -0.01593394 0.01175795 + 148 2 N -0.01049878 -0.00703195 -0.00052434 + 149 2 N 0.00375874 0.00061387 0.00396567 + 150 3 C 0.04260997 0.03050758 0.00592197 + 151 1 O 0.00415847 -0.00701150 0.00590835 + 152 2 N 0.01669081 0.00097359 -0.03045179 + 153 4 H 0.00348973 -0.01545152 0.00172224 + 154 4 H -0.01673186 0.00717099 0.00678331 + 155 4 H -0.00917999 0.01796833 0.01307226 + 156 4 H 0.00618919 0.00244260 0.00621119 + 157 1 O -0.00644505 -0.00310222 0.00433554 + 158 2 N 0.00878198 -0.00838684 -0.00093988 + 159 2 N 0.00431385 -0.00381801 0.01259039 + 160 2 N 0.00356056 -0.00114670 -0.01904068 + 161 2 N 0.00449309 -0.00278829 -0.00212347 + 162 3 C -0.02056076 0.01788163 0.01462002 + 163 1 O -0.02651713 -0.01779656 -0.00002320 + 164 2 N -0.02326062 -0.01116000 -0.00319182 + 165 4 H 0.00934701 0.01242462 0.01415939 + 166 4 H 0.03529154 0.01786596 -0.01113469 + 167 4 H 0.00312579 0.00087233 0.01170425 + 168 4 H -0.00239772 -0.00104894 -0.01203255 + 169 1 O 0.00110841 -0.00523353 0.00998508 + 170 2 N 0.01259387 0.01026923 0.00294422 + 171 2 N -0.00160279 -0.00217753 0.01276733 + 172 2 N 0.01651764 0.01203679 -0.00906913 + 173 2 N -0.01264856 -0.00577840 -0.01487021 + 174 3 C -0.02832632 -0.02354000 0.00754781 + 175 1 O 0.00475727 -0.00440098 -0.00621690 + 176 2 N -0.03144900 0.01085396 -0.01306666 + 177 4 H 0.01361541 -0.02015911 0.01368891 + 178 4 H 0.00293414 0.00516670 -0.00540172 + 179 4 H 0.00093557 0.00025688 0.00465444 + 180 4 H 0.00410407 0.00543135 0.00135540 + 181 1 O -0.00510758 0.00662910 0.00008254 + 182 2 N 0.01826625 -0.01017729 -0.01682152 + 183 2 N -0.03657113 0.02433945 0.00477115 + 184 2 N -0.00070810 0.00320620 0.00250459 + 185 2 N -0.00114492 -0.00361260 0.00905732 + 186 3 C 0.02671872 -0.01883619 -0.01097957 + 187 1 O -0.00250048 0.01171267 0.01028621 + 188 2 N 0.00215562 -0.00395586 -0.00726768 + 189 4 H -0.00223793 -0.00593901 -0.00980858 + 190 4 H -0.02420013 -0.00264277 0.01531017 + 191 4 H 0.00881831 0.00598690 -0.02319502 + 192 4 H 0.02108276 -0.00367930 0.01609734 + SUM OF ATOMIC FORCES 0.00871599 0.02368829 0.00116519 0.02526779 + + Centre of mass motion (COM): x = 0.0000001030 + y = 0.0000002442 + z = 0.0000000172 + + ******************************************************************************* + ENSEMBLE TYPE = NPT_F + STEP NUMBER = 4 + TIME [fs] = 2.000000 + CONSERVED QUANTITY [hartree] = -0.142315051173E+04 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 8.40 27.44 + ENERGY DRIFT PER ATOM [K] = -0.612418721343E+02 -0.449057691733E+02 + POTENTIAL ENERGY[hartree] = -0.143610592234E+04 -0.143568320837E+04 + KINETIC ENERGY [hartree] = 0.144804895685E+01 0.103218972240E+01 + TEMPERATURE [K] = 1596.011 1137.659 + PRESSURE [bar] = 0.521309003597E+05 0.108296517265E+06 + BAROSTAT TEMP[K] = 0.244240660819E+03 0.249248170533E+03 + VOLUME[bohr^3] = 0.112807778387E+05 0.112806770221E+05 + CELL LNTHS[bohr] = 0.2056098E+02 0.2221116E+02 0.2479906E+02 + AVE. CELL LNTHS[bohr] = 0.2056205E+02 0.2220984E+02 0.2479885E+02 + CELL ANGLS[deg] = 0.9001997E+02 0.9508304E+02 0.9000942E+02 + AVE. CELL ANGLS[deg] = 0.9001248E+02 0.9507864E+02 0.9000587E+02 + ******************************************************************************* + + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 777795 cutoff [a.u.] 150.00 + count for grid 2: 351612 cutoff [a.u.] 50.00 + count for grid 3: 224141 cutoff [a.u.] 16.67 + count for grid 4: 98542 cutoff [a.u.] 5.56 + total gridlevel count : 1452090 + + PW_GRID| Information for grid number 21 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 150.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -60 59 Points: 120 + PW_GRID| Bounds 2 -62 62 Points: 125 + PW_GRID| Bounds 3 -72 71 Points: 144 + PW_GRID| Volume element (a.u.^3) 0.5222E-02 Volume (a.u.^3) 11280.1644 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 60000.0 60000 60000 + PW_GRID| G-Rays 500.0 500 500 + PW_GRID| Real Space Points 60000.0 72000 54000 + + PW_GRID| Information for grid number 22 + PW_GRID| Number of the reference grid 21 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 50.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -36 35 Points: 72 + PW_GRID| Bounds 2 -36 35 Points: 72 + PW_GRID| Bounds 3 -40 39 Points: 80 + PW_GRID| Volume element (a.u.^3) 0.2720E-01 Volume (a.u.^3) 11280.1644 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 11520.0 11592 11448 + PW_GRID| G-Rays 160.0 161 159 + PW_GRID| Real Space Points 11520.0 11520 11520 + + PW_GRID| Information for grid number 23 + PW_GRID| Number of the reference grid 21 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 16.7 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -20 19 Points: 40 + PW_GRID| Bounds 2 -22 22 Points: 45 + PW_GRID| Bounds 3 -22 22 Points: 45 + PW_GRID| Volume element (a.u.^3) 0.1393 Volume (a.u.^3) 11280.1644 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 2250.0 2320 2200 + PW_GRID| G-Rays 56.2 58 55 + PW_GRID| Real Space Points 2250.0 4050 2025 + + PW_GRID| Information for grid number 24 + PW_GRID| Number of the reference grid 21 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 6 6 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 5.6 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -12 11 Points: 24 + PW_GRID| Bounds 2 -12 11 Points: 24 + PW_GRID| Bounds 3 -13 13 Points: 27 + PW_GRID| Volume element (a.u.^3) 0.7253 Volume (a.u.^3) 11280.1644 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 432.0 456 384 + PW_GRID| G-Rays 18.0 19 16 + PW_GRID| Real Space Points 432.0 432 432 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 21 + RS_GRID| Bounds 1 -60 59 Points: 120 + RS_GRID| Bounds 2 -62 62 Points: 125 + RS_GRID| Bounds 3 -72 71 Points: 144 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 23 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 23 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 66.8 67 66 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 70.0 70 70 + + RS_GRID| Information for grid number 22 + RS_GRID| Bounds 1 -36 35 Points: 72 + RS_GRID| Bounds 2 -36 35 Points: 72 + RS_GRID| Bounds 3 -40 39 Points: 80 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 23 + RS_GRID| Bounds 1 -20 19 Points: 40 + RS_GRID| Bounds 2 -22 22 Points: 45 + RS_GRID| Bounds 3 -22 22 Points: 45 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 24 + RS_GRID| Bounds 1 -12 11 Points: 24 + RS_GRID| Bounds 2 -12 11 Points: 24 + RS_GRID| Bounds 3 -13 13 Points: 27 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + Number of electrons: 720 + Number of occupied orbitals: 360 + Number of molecular orbitals: 360 + + Number of orbital functions: 1984 + Number of independent orbital functions: 1984 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_ALL : diagonalization, state selective + Precond_solver : DEFAULT + stepsize : 0.15000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.15E+00 1.0 0.00004020 -1436.0414398572 -1.44E+03 + 2 OT DIIS 0.15E+00 1.1 0.00002660 -1436.0415343789 -9.45E-05 + 3 OT DIIS 0.15E+00 1.1 0.00002418 -1436.0415475612 -1.32E-05 + 4 OT DIIS 0.15E+00 1.2 0.00001294 -1436.0415589812 -1.14E-05 + 5 OT DIIS 0.15E+00 1.2 0.00000171 -1436.0415622290 -3.25E-06 + + *** SCF run converged in 5 steps *** + + + Electronic density on regular grids: -719.9999998078 0.0000001922 + Core density on regular grids: 719.9999999720 -0.0000000280 + Total charge density on r-space grids: 0.0000001642 + Total charge density g-space grids: 0.0000001642 + + Overlap energy of the core charge distribution: 0.00000393849619 + Self energy of the core charge distribution: -3620.51859390348045 + Core Hamiltonian energy: 1059.57319029433415 + Hartree energy: 1489.73655493605452 + Exchange-correlation energy: -364.27791190141977 + Dispersion energy: -0.55480559295994 + + Total energy: -1436.04156222897473 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 O 1 6.432908 -0.432908 + 2 N 2 4.820209 0.179791 + 3 N 2 5.093498 -0.093498 + 4 N 2 5.124554 -0.124554 + 5 N 2 5.201166 -0.201166 + 6 C 3 3.943534 0.056466 + 7 O 1 6.243627 -0.243627 + 8 N 2 4.790987 0.209013 + 9 H 4 0.844862 0.155138 + 10 H 4 0.845249 0.154751 + 11 H 4 0.834907 0.165093 + 12 H 4 0.840884 0.159116 + 13 O 1 6.423825 -0.423825 + 14 N 2 4.825680 0.174320 + 15 N 2 5.109352 -0.109352 + 16 N 2 5.129605 -0.129605 + 17 N 2 5.181943 -0.181943 + 18 C 3 3.945851 0.054149 + 19 O 1 6.273188 -0.273188 + 20 N 2 4.769702 0.230298 + 21 H 4 0.845187 0.154813 + 22 H 4 0.831540 0.168460 + 23 H 4 0.818169 0.181831 + 24 H 4 0.855065 0.144935 + 25 O 1 6.433796 -0.433796 + 26 N 2 4.816351 0.183649 + 27 N 2 5.109302 -0.109302 + 28 N 2 5.127036 -0.127036 + 29 N 2 5.176010 -0.176010 + 30 C 3 3.948331 0.051669 + 31 O 1 6.224437 -0.224437 + 32 N 2 4.758554 0.241446 + 33 H 4 0.860114 0.139886 + 34 H 4 0.856755 0.143245 + 35 H 4 0.826790 0.173210 + 36 H 4 0.842971 0.157029 + 37 O 1 6.431386 -0.431386 + 38 N 2 4.813474 0.186526 + 39 N 2 5.108961 -0.108961 + 40 N 2 5.128563 -0.128563 + 41 N 2 5.187256 -0.187256 + 42 C 3 3.948471 0.051529 + 43 O 1 6.237236 -0.237236 + 44 N 2 4.804681 0.195319 + 45 H 4 0.838911 0.161089 + 46 H 4 0.844064 0.155936 + 47 H 4 0.827022 0.172978 + 48 H 4 0.838450 0.161550 + 49 O 1 6.421125 -0.421125 + 50 N 2 4.815403 0.184597 + 51 N 2 5.102560 -0.102560 + 52 N 2 5.144364 -0.144364 + 53 N 2 5.187009 -0.187009 + 54 C 3 3.946077 0.053923 + 55 O 1 6.229873 -0.229873 + 56 N 2 4.783661 0.216339 + 57 H 4 0.842693 0.157307 + 58 H 4 0.852237 0.147763 + 59 H 4 0.825214 0.174786 + 60 H 4 0.838492 0.161508 + 61 O 1 6.406607 -0.406607 + 62 N 2 4.809610 0.190390 + 63 N 2 5.104640 -0.104640 + 64 N 2 5.144780 -0.144780 + 65 N 2 5.193799 -0.193799 + 66 C 3 3.949640 0.050360 + 67 O 1 6.245765 -0.245765 + 68 N 2 4.762194 0.237806 + 69 H 4 0.855247 0.144753 + 70 H 4 0.843571 0.156429 + 71 H 4 0.827701 0.172299 + 72 H 4 0.849188 0.150812 + 73 O 1 6.446392 -0.446392 + 74 N 2 4.826442 0.173558 + 75 N 2 5.094175 -0.094175 + 76 N 2 5.130146 -0.130146 + 77 N 2 5.200710 -0.200710 + 78 C 3 3.935738 0.064262 + 79 O 1 6.228404 -0.228404 + 80 N 2 4.762867 0.237133 + 81 H 4 0.849249 0.150751 + 82 H 4 0.853189 0.146811 + 83 H 4 0.823010 0.176990 + 84 H 4 0.854215 0.145785 + 85 O 1 6.439292 -0.439292 + 86 N 2 4.814280 0.185720 + 87 N 2 5.109415 -0.109415 + 88 N 2 5.138648 -0.138648 + 89 N 2 5.190056 -0.190056 + 90 C 3 3.944479 0.055521 + 91 O 1 6.227844 -0.227844 + 92 N 2 4.771554 0.228446 + 93 H 4 0.851163 0.148837 + 94 H 4 0.851521 0.148479 + 95 H 4 0.824820 0.175180 + 96 H 4 0.846467 0.153533 + 97 O 1 6.426489 -0.426489 + 98 N 2 4.816719 0.183281 + 99 N 2 5.101060 -0.101060 + 100 N 2 5.145461 -0.145461 + 101 N 2 5.189890 -0.189890 + 102 C 3 3.943296 0.056704 + 103 O 1 6.232601 -0.232601 + 104 N 2 4.805742 0.194258 + 105 H 4 0.851567 0.148433 + 106 H 4 0.847754 0.152246 + 107 H 4 0.811622 0.188378 + 108 H 4 0.833560 0.166440 + 109 O 1 6.420953 -0.420953 + 110 N 2 4.815061 0.184939 + 111 N 2 5.106063 -0.106063 + 112 N 2 5.126345 -0.126345 + 113 N 2 5.203615 -0.203615 + 114 C 3 3.954089 0.045911 + 115 O 1 6.227083 -0.227083 + 116 N 2 4.778543 0.221457 + 117 H 4 0.850611 0.149389 + 118 H 4 0.850293 0.149707 + 119 H 4 0.822927 0.177073 + 120 H 4 0.840900 0.159100 + 121 O 1 6.411393 -0.411393 + 122 N 2 4.812828 0.187172 + 123 N 2 5.100422 -0.100422 + 124 N 2 5.131344 -0.131344 + 125 N 2 5.201450 -0.201450 + 126 C 3 3.954873 0.045127 + 127 O 1 6.234728 -0.234728 + 128 N 2 4.763239 0.236761 + 129 H 4 0.852333 0.147667 + 130 H 4 0.849505 0.150495 + 131 H 4 0.824368 0.175632 + 132 H 4 0.847524 0.152476 + 133 O 1 6.425079 -0.425079 + 134 N 2 4.809928 0.190072 + 135 N 2 5.113110 -0.113110 + 136 N 2 5.127650 -0.127650 + 137 N 2 5.192628 -0.192628 + 138 C 3 3.952825 0.047175 + 139 O 1 6.262062 -0.262062 + 140 N 2 4.756739 0.243261 + 141 H 4 0.841527 0.158473 + 142 H 4 0.834736 0.165264 + 143 H 4 0.829155 0.170845 + 144 H 4 0.857948 0.142052 + 145 O 1 6.422230 -0.422230 + 146 N 2 4.795372 0.204628 + 147 N 2 5.121225 -0.121225 + 148 N 2 5.140731 -0.140731 + 149 N 2 5.179292 -0.179292 + 150 C 3 3.953344 0.046656 + 151 O 1 6.239811 -0.239811 + 152 N 2 4.813131 0.186869 + 153 H 4 0.829701 0.170299 + 154 H 4 0.846073 0.153927 + 155 H 4 0.814084 0.185916 + 156 H 4 0.846264 0.153736 + 157 O 1 6.424678 -0.424678 + 158 N 2 4.823329 0.176671 + 159 N 2 5.105149 -0.105149 + 160 N 2 5.131189 -0.131189 + 161 N 2 5.190422 -0.190422 + 162 C 3 3.951493 0.048507 + 163 O 1 6.221727 -0.221727 + 164 N 2 4.764507 0.235493 + 165 H 4 0.852717 0.147283 + 166 H 4 0.860536 0.139464 + 167 H 4 0.830033 0.169967 + 168 H 4 0.847648 0.152352 + 169 O 1 6.420544 -0.420544 + 170 N 2 4.829011 0.170989 + 171 N 2 5.125998 -0.125998 + 172 N 2 5.119922 -0.119922 + 173 N 2 5.177384 -0.177384 + 174 C 3 3.950093 0.049907 + 175 O 1 6.262830 -0.262830 + 176 N 2 4.769903 0.230097 + 177 H 4 0.856170 0.143830 + 178 H 4 0.833489 0.166511 + 179 H 4 0.831569 0.168431 + 180 H 4 0.838787 0.161213 + 181 O 1 6.431535 -0.431535 + 182 N 2 4.794019 0.205981 + 183 N 2 5.100683 -0.100683 + 184 N 2 5.146915 -0.146915 + 185 N 2 5.189259 -0.189259 + 186 C 3 3.952253 0.047747 + 187 O 1 6.236843 -0.236843 + 188 N 2 4.739045 0.260955 + 189 H 4 0.849846 0.150154 + 190 H 4 0.845541 0.154459 + 191 H 4 0.837691 0.162309 + 192 H 4 0.856403 0.143597 + # Total charge 720.000000 0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Net charge + 1 O 1 6.000 6.700 -0.700 + 2 N 2 5.000 4.856 0.144 + 3 N 2 5.000 5.153 -0.153 + 4 N 2 5.000 5.143 -0.143 + 5 N 2 5.000 5.295 -0.295 + 6 C 3 4.000 3.777 0.223 + 7 O 1 6.000 6.652 -0.652 + 8 N 2 5.000 5.686 -0.686 + 9 H 4 1.000 0.452 0.548 + 10 H 4 1.000 0.399 0.601 + 11 H 4 1.000 0.453 0.547 + 12 H 4 1.000 0.437 0.563 + 13 O 1 6.000 6.689 -0.689 + 14 N 2 5.000 4.858 0.142 + 15 N 2 5.000 5.160 -0.160 + 16 N 2 5.000 5.148 -0.148 + 17 N 2 5.000 5.282 -0.282 + 18 C 3 4.000 3.780 0.220 + 19 O 1 6.000 6.662 -0.662 + 20 N 2 5.000 5.682 -0.682 + 21 H 4 1.000 0.451 0.549 + 22 H 4 1.000 0.396 0.604 + 23 H 4 1.000 0.442 0.558 + 24 H 4 1.000 0.445 0.555 + 25 O 1 6.000 6.695 -0.695 + 26 N 2 5.000 4.851 0.149 + 27 N 2 5.000 5.159 -0.159 + 28 N 2 5.000 5.147 -0.147 + 29 N 2 5.000 5.278 -0.278 + 30 C 3 4.000 3.779 0.221 + 31 O 1 6.000 6.646 -0.646 + 32 N 2 5.000 5.687 -0.687 + 33 H 4 1.000 0.457 0.543 + 34 H 4 1.000 0.409 0.591 + 35 H 4 1.000 0.447 0.553 + 36 H 4 1.000 0.438 0.562 + 37 O 1 6.000 6.695 -0.695 + 38 N 2 5.000 4.849 0.151 + 39 N 2 5.000 5.157 -0.157 + 40 N 2 5.000 5.148 -0.148 + 41 N 2 5.000 5.290 -0.290 + 42 C 3 4.000 3.781 0.219 + 43 O 1 6.000 6.653 -0.653 + 44 N 2 5.000 5.684 -0.684 + 45 H 4 1.000 0.452 0.548 + 46 H 4 1.000 0.403 0.597 + 47 H 4 1.000 0.448 0.552 + 48 H 4 1.000 0.437 0.563 + 49 O 1 6.000 6.689 -0.689 + 50 N 2 5.000 4.851 0.149 + 51 N 2 5.000 5.153 -0.153 + 52 N 2 5.000 5.160 -0.160 + 53 N 2 5.000 5.286 -0.286 + 54 C 3 4.000 3.779 0.221 + 55 O 1 6.000 6.654 -0.654 + 56 N 2 5.000 5.680 -0.680 + 57 H 4 1.000 0.451 0.549 + 58 H 4 1.000 0.407 0.593 + 59 H 4 1.000 0.445 0.555 + 60 H 4 1.000 0.439 0.561 + 61 O 1 6.000 6.688 -0.688 + 62 N 2 5.000 4.845 0.155 + 63 N 2 5.000 5.157 -0.157 + 64 N 2 5.000 5.156 -0.156 + 65 N 2 5.000 5.289 -0.289 + 66 C 3 4.000 3.783 0.217 + 67 O 1 6.000 6.653 -0.653 + 68 N 2 5.000 5.676 -0.676 + 69 H 4 1.000 0.456 0.544 + 70 H 4 1.000 0.401 0.599 + 71 H 4 1.000 0.450 0.550 + 72 H 4 1.000 0.444 0.556 + 73 O 1 6.000 6.700 -0.700 + 74 N 2 5.000 4.861 0.139 + 75 N 2 5.000 5.155 -0.155 + 76 N 2 5.000 5.147 -0.147 + 77 N 2 5.000 5.299 -0.299 + 78 C 3 4.000 3.773 0.227 + 79 O 1 6.000 6.649 -0.649 + 80 N 2 5.000 5.677 -0.677 + 81 H 4 1.000 0.453 0.547 + 82 H 4 1.000 0.406 0.594 + 83 H 4 1.000 0.444 0.556 + 84 H 4 1.000 0.448 0.552 + 85 O 1 6.000 6.695 -0.695 + 86 N 2 5.000 4.847 0.153 + 87 N 2 5.000 5.156 -0.156 + 88 N 2 5.000 5.155 -0.155 + 89 N 2 5.000 5.290 -0.290 + 90 C 3 4.000 3.783 0.217 + 91 O 1 6.000 6.646 -0.646 + 92 N 2 5.000 5.685 -0.685 + 93 H 4 1.000 0.453 0.547 + 94 H 4 1.000 0.406 0.594 + 95 H 4 1.000 0.447 0.553 + 96 H 4 1.000 0.441 0.559 + 97 O 1 6.000 6.689 -0.689 + 98 N 2 5.000 4.855 0.145 + 99 N 2 5.000 5.153 -0.153 + 100 N 2 5.000 5.159 -0.159 + 101 N 2 5.000 5.289 -0.289 + 102 C 3 4.000 3.777 0.223 + 103 O 1 6.000 6.648 -0.648 + 104 N 2 5.000 5.691 -0.691 + 105 H 4 1.000 0.453 0.547 + 106 H 4 1.000 0.407 0.593 + 107 H 4 1.000 0.441 0.559 + 108 H 4 1.000 0.437 0.563 + 109 O 1 6.000 6.684 -0.684 + 110 N 2 5.000 4.847 0.153 + 111 N 2 5.000 5.164 -0.164 + 112 N 2 5.000 5.141 -0.141 + 113 N 2 5.000 5.300 -0.300 + 114 C 3 4.000 3.788 0.212 + 115 O 1 6.000 6.650 -0.650 + 116 N 2 5.000 5.680 -0.680 + 117 H 4 1.000 0.454 0.546 + 118 H 4 1.000 0.406 0.594 + 119 H 4 1.000 0.445 0.555 + 120 H 4 1.000 0.442 0.558 + 121 O 1 6.000 6.691 -0.691 + 122 N 2 5.000 4.845 0.155 + 123 N 2 5.000 5.158 -0.158 + 124 N 2 5.000 5.150 -0.150 + 125 N 2 5.000 5.293 -0.293 + 126 C 3 4.000 3.789 0.211 + 127 O 1 6.000 6.652 -0.652 + 128 N 2 5.000 5.678 -0.678 + 129 H 4 1.000 0.456 0.544 + 130 H 4 1.000 0.406 0.594 + 131 H 4 1.000 0.447 0.553 + 132 H 4 1.000 0.441 0.559 + 133 O 1 6.000 6.685 -0.685 + 134 N 2 5.000 4.847 0.153 + 135 N 2 5.000 5.164 -0.164 + 136 N 2 5.000 5.146 -0.146 + 137 N 2 5.000 5.293 -0.293 + 138 C 3 4.000 3.786 0.214 + 139 O 1 6.000 6.660 -0.660 + 140 N 2 5.000 5.674 -0.674 + 141 H 4 1.000 0.449 0.551 + 142 H 4 1.000 0.398 0.602 + 143 H 4 1.000 0.447 0.553 + 144 H 4 1.000 0.450 0.550 + 145 O 1 6.000 6.694 -0.694 + 146 N 2 5.000 4.836 0.164 + 147 N 2 5.000 5.166 -0.166 + 148 N 2 5.000 5.156 -0.156 + 149 N 2 5.000 5.281 -0.281 + 150 C 3 4.000 3.787 0.213 + 151 O 1 6.000 6.659 -0.659 + 152 N 2 5.000 5.680 -0.680 + 153 H 4 1.000 0.441 0.559 + 154 H 4 1.000 0.402 0.598 + 155 H 4 1.000 0.444 0.556 + 156 H 4 1.000 0.442 0.558 + 157 O 1 6.000 6.689 -0.689 + 158 N 2 5.000 4.856 0.144 + 159 N 2 5.000 5.159 -0.159 + 160 N 2 5.000 5.154 -0.154 + 161 N 2 5.000 5.285 -0.285 + 162 C 3 4.000 3.783 0.217 + 163 O 1 6.000 6.644 -0.644 + 164 N 2 5.000 5.683 -0.683 + 165 H 4 1.000 0.454 0.546 + 166 H 4 1.000 0.409 0.591 + 167 H 4 1.000 0.448 0.552 + 168 H 4 1.000 0.439 0.561 + 169 O 1 6.000 6.692 -0.692 + 170 N 2 5.000 4.853 0.147 + 171 N 2 5.000 5.170 -0.170 + 172 N 2 5.000 5.144 -0.144 + 173 N 2 5.000 5.278 -0.278 + 174 C 3 4.000 3.785 0.215 + 175 O 1 6.000 6.657 -0.657 + 176 N 2 5.000 5.686 -0.686 + 177 H 4 1.000 0.458 0.542 + 178 H 4 1.000 0.396 0.604 + 179 H 4 1.000 0.450 0.550 + 180 H 4 1.000 0.436 0.564 + 181 O 1 6.000 6.696 -0.696 + 182 N 2 5.000 4.840 0.160 + 183 N 2 5.000 5.161 -0.161 + 184 N 2 5.000 5.155 -0.155 + 185 N 2 5.000 5.287 -0.287 + 186 C 3 4.000 3.786 0.214 + 187 O 1 6.000 6.651 -0.651 + 188 N 2 5.000 5.672 -0.672 + 189 H 4 1.000 0.453 0.547 + 190 H 4 1.000 0.404 0.596 + 191 H 4 1.000 0.453 0.547 + 192 H 4 1.000 0.446 0.554 + + Total Charge -0.000 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1436.041562293078641 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O -0.00608896 0.00432901 -0.00142358 + 2 2 N -0.00583392 0.00018795 -0.02622332 + 3 2 N -0.00693495 -0.00593348 -0.02149763 + 4 2 N 0.01315775 0.01380610 0.01880820 + 5 2 N -0.00414808 -0.00229352 0.01104496 + 6 3 C 0.00250701 -0.00417572 0.01183620 + 7 1 O -0.01434565 -0.00544821 0.00960906 + 8 2 N 0.04192080 0.02994451 -0.03598139 + 9 4 H 0.00992511 -0.02381418 0.01361192 + 10 4 H 0.00476806 -0.00585202 0.00032497 + 11 4 H -0.01284967 0.01153404 0.02785140 + 12 4 H -0.02674780 -0.00812180 -0.01287430 + 13 1 O -0.00398823 -0.00193585 0.00018856 + 14 2 N 0.00674306 -0.00859495 0.01068868 + 15 2 N -0.00104210 -0.00243158 0.01279082 + 16 2 N 0.00730049 -0.00241751 -0.00985197 + 17 2 N -0.00479968 0.00379904 -0.02694284 + 18 3 C -0.00507204 0.00505337 0.01471295 + 19 1 O 0.01657380 0.02740686 0.00306337 + 20 2 N -0.01205911 -0.00656787 0.02710887 + 21 4 H -0.00703976 -0.02349553 0.00053554 + 22 4 H -0.01237593 -0.02053857 -0.00963864 + 23 4 H 0.01006452 0.03357788 -0.03275760 + 24 4 H 0.00502892 -0.00914202 0.00872728 + 25 1 O 0.00633210 -0.00763648 0.00101758 + 26 2 N 0.01141705 0.00554919 0.02194941 + 27 2 N -0.00084191 -0.00183801 0.00788394 + 28 2 N 0.01165267 0.00703880 -0.00860663 + 29 2 N -0.00914956 -0.00553383 -0.01969599 + 30 3 C -0.01147338 -0.00190910 0.00622048 + 31 1 O -0.01493714 -0.00433763 0.00459222 + 32 2 N -0.04057442 0.02351053 0.01402562 + 33 4 H 0.00530445 0.00110852 0.00148049 + 34 4 H 0.01366791 -0.00592916 -0.00668078 + 35 4 H 0.01428629 -0.02255582 -0.02784657 + 36 4 H 0.02014435 0.00650597 0.00882338 + 37 1 O 0.00036369 0.00836197 0.00016589 + 38 2 N -0.00498407 0.00852332 -0.01450228 + 39 2 N -0.00318319 0.00544472 -0.00247187 + 40 2 N -0.00500864 -0.00185098 0.00406100 + 41 2 N 0.00541728 0.00252232 -0.00428952 + 42 3 C 0.00774445 -0.00957335 0.01087826 + 43 1 O -0.02182609 -0.00093110 0.01091455 + 44 2 N 0.04401037 -0.02849664 -0.03070504 + 45 4 H 0.01894295 0.02799025 0.00484776 + 46 4 H 0.00004723 0.01447960 0.00448809 + 47 4 H -0.01503617 -0.02325471 0.02863158 + 48 4 H -0.02336671 0.00960174 -0.02048575 + 49 1 O -0.00058106 -0.00090605 -0.01233948 + 50 2 N -0.00608583 -0.00125798 -0.00529896 + 51 2 N 0.00949500 0.00634631 0.00929040 + 52 2 N 0.00873584 0.00773866 -0.00050478 + 53 2 N -0.01643332 -0.01394651 0.01572530 + 54 3 C -0.00761827 -0.00109455 -0.01485000 + 55 1 O -0.00104607 -0.00210391 0.00357520 + 56 2 N 0.03835073 0.00891781 -0.01457553 + 57 4 H 0.01286673 -0.02316377 0.00077668 + 58 4 H -0.00603830 -0.00280065 0.00502349 + 59 4 H -0.01565470 0.02397284 0.02795761 + 60 4 H -0.01966667 -0.00271288 -0.01882318 + 61 1 O 0.00178922 -0.00533945 0.02792581 + 62 2 N -0.00953180 0.00771082 -0.02457878 + 63 2 N 0.01782710 -0.01315760 0.00722007 + 64 2 N 0.00131230 -0.00073966 -0.01694799 + 65 2 N 0.01105457 -0.00395628 -0.01503690 + 66 3 C -0.03029245 0.01678503 0.03065708 + 67 1 O 0.02478280 0.00464203 -0.01214520 + 68 2 N -0.05550597 -0.01127971 0.03381716 + 69 4 H -0.01112222 -0.00610967 -0.00191787 + 70 4 H 0.00107989 -0.01661613 -0.00369448 + 71 4 H 0.01840899 0.02467330 -0.02660777 + 72 4 H 0.02074062 0.00694277 0.01380187 + 73 1 O 0.00702061 -0.00359501 -0.01507743 + 74 2 N 0.00643265 0.00212672 0.03515812 + 75 2 N 0.00393873 0.00629553 0.01903905 + 76 2 N -0.01182895 -0.01354474 -0.00544005 + 77 2 N 0.00242822 0.00599004 -0.03710338 + 78 3 C 0.00573390 -0.00012075 0.01307627 + 79 1 O 0.00825318 0.00552796 -0.00766497 + 80 2 N -0.03825944 -0.00789095 0.02879072 + 81 4 H -0.00272137 0.02063752 0.00438335 + 82 4 H 0.00630470 0.00411150 -0.00828949 + 83 4 H 0.01419980 -0.03173793 -0.02764317 + 84 4 H 0.00544667 0.01077443 0.00694242 + 85 1 O -0.00810350 0.00339669 -0.00262034 + 86 2 N -0.00363368 0.00755292 -0.02197093 + 87 2 N -0.00445436 0.00758596 0.00306687 + 88 2 N -0.00345858 -0.00050067 -0.00252133 + 89 2 N 0.00130540 0.00025326 0.01734854 + 90 3 C 0.02697584 -0.01949452 -0.00445011 + 91 1 O -0.00029755 -0.00961808 -0.00463400 + 92 2 N 0.03851127 0.00321645 -0.02812409 + 93 4 H 0.00063912 0.01580626 0.00691153 + 94 4 H -0.00808695 0.00450717 0.00937321 + 95 4 H -0.01212518 -0.02468202 0.03123979 + 96 4 H -0.01413958 0.00915058 -0.01255856 + 97 1 O 0.00804899 0.00848524 -0.00483849 + 98 2 N -0.01748784 -0.00451709 -0.00436358 + 99 2 N 0.00078000 0.00286895 0.00437333 + 100 2 N 0.00560092 0.00183914 0.00866150 + 101 2 N -0.03043322 -0.01643650 0.01608502 + 102 3 C 0.03886128 0.01828298 -0.02458042 + 103 1 O -0.00506247 0.01670890 0.00529203 + 104 2 N 0.06660862 -0.01182708 -0.01766465 + 105 4 H 0.00177846 -0.01528506 -0.00388758 + 106 4 H -0.00599576 -0.01036336 0.00470224 + 107 4 H -0.02239030 0.03602726 0.03373688 + 108 4 H -0.02779690 -0.01122968 -0.01847787 + 109 1 O 0.01447504 -0.00500845 0.00972125 + 110 2 N -0.00939671 0.00513271 -0.01294250 + 111 2 N 0.03407534 -0.02373866 0.02721953 + 112 2 N -0.01459279 0.00742379 -0.00374071 + 113 2 N -0.00429609 0.00847658 -0.00401929 + 114 3 C -0.01904995 0.00897871 -0.00913316 + 115 1 O 0.01046073 0.00326072 -0.00638450 + 116 2 N -0.04776225 0.01058153 0.02361765 + 117 4 H -0.00439256 -0.01752079 -0.00117185 + 118 4 H 0.00541687 -0.00460768 -0.00691505 + 119 4 H 0.01287652 0.02709358 -0.03002002 + 120 4 H 0.01612067 -0.01379906 0.01880004 + 121 1 O 0.00411277 -0.00449569 0.02051566 + 122 2 N -0.01330420 -0.00946758 -0.01944207 + 123 2 N 0.02385522 0.01793316 0.02327846 + 124 2 N -0.00721088 -0.00863739 -0.01618982 + 125 2 N -0.00667994 -0.00049391 0.01312608 + 126 3 C -0.00246754 -0.00210358 -0.01363222 + 127 1 O 0.00600156 -0.00465473 -0.01065307 + 128 2 N -0.03812076 0.00461257 0.02858976 + 129 4 H -0.01412289 0.01166893 0.00516427 + 130 4 H 0.00331007 0.00961285 -0.00996677 + 131 4 H 0.01687893 -0.02695247 -0.02498520 + 132 4 H 0.02030263 0.00446038 0.00630311 + 133 1 O 0.00190702 0.00678502 -0.00450400 + 134 2 N -0.00542247 -0.00021465 -0.00828920 + 135 2 N -0.00279862 0.00737729 0.00380154 + 136 2 N -0.00562626 0.00059974 0.00723057 + 137 2 N -0.00165856 0.00280363 -0.01754890 + 138 3 C 0.02265341 -0.01420452 0.01524526 + 139 1 O -0.02424392 -0.01148369 0.00675941 + 140 2 N 0.01457010 -0.01193356 -0.03026358 + 141 4 H 0.01570491 0.02769205 0.00397266 + 142 4 H 0.00958799 0.01616132 0.00623903 + 143 4 H -0.01194055 -0.02468295 0.02441179 + 144 4 H -0.00194514 0.00367360 -0.00656120 + 145 1 O -0.00180970 0.00800096 -0.01821748 + 146 2 N -0.00208206 0.00254609 -0.00948687 + 147 2 N -0.02393592 -0.01831419 0.01509802 + 148 2 N -0.01302315 -0.00915369 -0.00436113 + 149 2 N 0.00610951 0.00225965 0.00251930 + 150 3 C 0.04526522 0.03253366 0.00647647 + 151 1 O -0.01545691 0.00701635 0.00889296 + 152 2 N 0.04167314 0.00819886 -0.04261770 + 153 4 H 0.01226937 -0.03484430 0.01008349 + 154 4 H 0.00252851 -0.00615918 0.00455902 + 155 4 H -0.01790721 0.03649041 0.03488489 + 156 4 H -0.01841212 -0.00337190 -0.01167606 + 157 1 O -0.00795524 -0.00302470 0.00720790 + 158 2 N 0.00940850 -0.00866278 -0.00927510 + 159 2 N 0.00272964 -0.00243883 0.01416838 + 160 2 N 0.00439095 -0.00211542 -0.01933785 + 161 2 N 0.00423617 -0.00260788 -0.00014044 + 162 3 C -0.01836006 0.01710677 0.01849796 + 163 1 O -0.00423650 -0.00048481 -0.00455401 + 164 2 N -0.04633004 -0.00253089 0.02153516 + 165 4 H -0.00394958 -0.01538642 0.00467178 + 166 4 H 0.01301810 -0.00080322 -0.00800315 + 167 4 H 0.01531748 0.02610082 -0.01836086 + 168 4 H 0.02208769 -0.00734129 0.00296012 + 169 1 O 0.00099790 -0.00159223 0.01441960 + 170 2 N 0.01358651 0.01154716 -0.00461053 + 171 2 N -0.00437282 -0.00398040 0.01423546 + 172 2 N 0.02093453 0.01552401 -0.00695726 + 173 2 N -0.01736295 -0.00892117 -0.01592185 + 174 3 C -0.02770842 -0.02401319 0.00997104 + 175 1 O 0.01907466 -0.01564747 -0.00901939 + 176 2 N -0.04812375 -0.00128350 0.01330843 + 177 4 H -0.00063621 0.00935094 0.00257480 + 178 4 H -0.01204743 0.01588417 -0.00342291 + 179 4 H 0.01288705 -0.02321762 -0.02559420 + 180 4 H 0.02371272 0.01144865 0.01577120 + 181 1 O -0.00608989 0.00721574 -0.00166822 + 182 2 N 0.02466488 -0.01473433 -0.01288643 + 183 2 N -0.04238502 0.02826453 0.00754942 + 184 2 N -0.00092280 0.00468099 -0.00069570 + 185 2 N -0.00020993 -0.00519514 0.00857761 + 186 3 C 0.02620297 -0.01841512 -0.01403630 + 187 1 O -0.02472399 -0.00100040 0.01410451 + 188 2 N 0.03250426 -0.00813732 -0.03459733 + 189 4 H 0.01132416 0.01846401 -0.00070029 + 190 4 H -0.00522314 0.01273060 0.01604730 + 191 4 H -0.00284937 -0.02390552 0.01202756 + 192 4 H -0.00823280 0.00484817 -0.00392240 + SUM OF ATOMIC FORCES 0.01092763 0.03177130 0.00083939 0.03360853 + + Centre of mass motion (COM): x = 0.0000001619 + y = 0.0000004106 + z = 0.0000000232 + + ******************************************************************************* + ENSEMBLE TYPE = NPT_F + STEP NUMBER = 5 + TIME [fs] = 2.500000 + CONSERVED QUANTITY [hartree] = -0.142314375336E+04 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 8.44 23.64 + ENERGY DRIFT PER ATOM [K] = -0.501266622016E+02 -0.459499477789E+02 + POTENTIAL ENERGY[hartree] = -0.143604156229E+04 -0.143575487916E+04 + KINETIC ENERGY [hartree] = 0.139045755810E+01 0.110384328954E+01 + TEMPERATURE [K] = 1532.535 1216.634 + PRESSURE [bar] = 0.178497789315E+05 0.902071695981E+05 + BAROSTAT TEMP[K] = 0.282614674132E+03 0.255921471253E+03 + VOLUME[bohr^3] = 0.112801643528E+05 0.112805744882E+05 + CELL LNTHS[bohr] = 0.2055986E+02 0.2221157E+02 0.2479872E+02 + AVE. CELL LNTHS[bohr] = 0.2056162E+02 0.2221019E+02 0.2479882E+02 + CELL ANGLS[deg] = 0.9002497E+02 0.9508593E+02 0.9001183E+02 + AVE. CELL ANGLS[deg] = 0.9001498E+02 0.9508010E+02 0.9000706E+02 + ******************************************************************************* + + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 777802 cutoff [a.u.] 150.00 + count for grid 2: 351455 cutoff [a.u.] 50.00 + count for grid 3: 224248 cutoff [a.u.] 16.67 + count for grid 4: 98525 cutoff [a.u.] 5.56 + total gridlevel count : 1452030 + + PW_GRID| Information for grid number 25 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 150.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -60 59 Points: 120 + PW_GRID| Bounds 2 -62 62 Points: 125 + PW_GRID| Bounds 3 -72 71 Points: 144 + PW_GRID| Volume element (a.u.^3) 0.5222E-02 Volume (a.u.^3) 11279.0465 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 60000.0 60000 60000 + PW_GRID| G-Rays 500.0 500 500 + PW_GRID| Real Space Points 60000.0 72000 54000 + + PW_GRID| Information for grid number 26 + PW_GRID| Number of the reference grid 25 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 50.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -36 35 Points: 72 + PW_GRID| Bounds 2 -36 35 Points: 72 + PW_GRID| Bounds 3 -40 39 Points: 80 + PW_GRID| Volume element (a.u.^3) 0.2720E-01 Volume (a.u.^3) 11279.0465 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 11520.0 11592 11448 + PW_GRID| G-Rays 160.0 161 159 + PW_GRID| Real Space Points 11520.0 11520 11520 + + PW_GRID| Information for grid number 27 + PW_GRID| Number of the reference grid 25 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 16.7 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -20 19 Points: 40 + PW_GRID| Bounds 2 -22 22 Points: 45 + PW_GRID| Bounds 3 -22 22 Points: 45 + PW_GRID| Volume element (a.u.^3) 0.1392 Volume (a.u.^3) 11279.0465 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 2250.0 2320 2200 + PW_GRID| G-Rays 56.2 58 55 + PW_GRID| Real Space Points 2250.0 4050 2025 + + PW_GRID| Information for grid number 28 + PW_GRID| Number of the reference grid 25 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 6 6 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 5.6 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -12 11 Points: 24 + PW_GRID| Bounds 2 -12 11 Points: 24 + PW_GRID| Bounds 3 -13 13 Points: 27 + PW_GRID| Volume element (a.u.^3) 0.7252 Volume (a.u.^3) 11279.0465 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 432.0 456 384 + PW_GRID| G-Rays 18.0 19 16 + PW_GRID| Real Space Points 432.0 432 432 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 25 + RS_GRID| Bounds 1 -60 59 Points: 120 + RS_GRID| Bounds 2 -62 62 Points: 125 + RS_GRID| Bounds 3 -72 71 Points: 144 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 23 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 23 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 66.8 67 66 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 70.0 70 70 + + RS_GRID| Information for grid number 26 + RS_GRID| Bounds 1 -36 35 Points: 72 + RS_GRID| Bounds 2 -36 35 Points: 72 + RS_GRID| Bounds 3 -40 39 Points: 80 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 27 + RS_GRID| Bounds 1 -20 19 Points: 40 + RS_GRID| Bounds 2 -22 22 Points: 45 + RS_GRID| Bounds 3 -22 22 Points: 45 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 28 + RS_GRID| Bounds 1 -12 11 Points: 24 + RS_GRID| Bounds 2 -12 11 Points: 24 + RS_GRID| Bounds 3 -13 13 Points: 27 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + Number of electrons: 720 + Number of occupied orbitals: 360 + Number of molecular orbitals: 360 + + Number of orbital functions: 1984 + Number of independent orbital functions: 1984 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_ALL : diagonalization, state selective + Precond_solver : DEFAULT + stepsize : 0.15000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.15E+00 1.0 0.00004013 -1435.8360677890 -1.44E+03 + 2 OT DIIS 0.15E+00 1.1 0.00002151 -1435.8361714121 -1.04E-04 + 3 OT DIIS 0.15E+00 1.1 0.00002166 -1435.8361834487 -1.20E-05 + 4 OT DIIS 0.15E+00 1.2 0.00001063 -1435.8361935450 -1.01E-05 + 5 OT DIIS 0.15E+00 1.1 0.00000219 -1435.8361955527 -2.01E-06 + + *** SCF run converged in 5 steps *** + + + Electronic density on regular grids: -719.9999997978 0.0000002022 + Core density on regular grids: 719.9999999722 -0.0000000278 + Total charge density on r-space grids: 0.0000001743 + Total charge density g-space grids: 0.0000001743 + + Overlap energy of the core charge distribution: 0.00000358941668 + Self energy of the core charge distribution: -3620.51859390348045 + Core Hamiltonian energy: 1056.97637972719895 + Hartree energy: 1491.69372292415846 + Exchange-correlation energy: -363.43200013744644 + Dispersion energy: -0.55570775253956 + + Total energy: -1435.83619555269229 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 O 1 6.419089 -0.419089 + 2 N 2 4.816043 0.183957 + 3 N 2 5.086403 -0.086403 + 4 N 2 5.119475 -0.119475 + 5 N 2 5.196090 -0.196090 + 6 C 3 3.941901 0.058099 + 7 O 1 6.262494 -0.262494 + 8 N 2 4.881760 0.118240 + 9 H 4 0.830661 0.169339 + 10 H 4 0.832214 0.167786 + 11 H 4 0.810471 0.189529 + 12 H 4 0.823025 0.176975 + 13 O 1 6.409179 -0.409179 + 14 N 2 4.822898 0.177102 + 15 N 2 5.104997 -0.104997 + 16 N 2 5.125327 -0.125327 + 17 N 2 5.173097 -0.173097 + 18 C 3 3.944449 0.055551 + 19 O 1 6.292752 -0.292752 + 20 N 2 4.860219 0.139781 + 21 H 4 0.829153 0.170847 + 22 H 4 0.819123 0.180877 + 23 H 4 0.794052 0.205948 + 24 H 4 0.835026 0.164974 + 25 O 1 6.420744 -0.420744 + 26 N 2 4.811429 0.188571 + 27 N 2 5.104522 -0.104522 + 28 N 2 5.121973 -0.121973 + 29 N 2 5.166705 -0.166705 + 30 C 3 3.947463 0.052537 + 31 O 1 6.247434 -0.247434 + 32 N 2 4.851660 0.148340 + 33 H 4 0.841316 0.158684 + 34 H 4 0.839989 0.160011 + 35 H 4 0.802063 0.197937 + 36 H 4 0.823365 0.176635 + 37 O 1 6.418922 -0.418922 + 38 N 2 4.808425 0.191575 + 39 N 2 5.104542 -0.104542 + 40 N 2 5.123926 -0.123926 + 41 N 2 5.180060 -0.180060 + 42 C 3 3.947596 0.052404 + 43 O 1 6.253658 -0.253658 + 44 N 2 4.892713 0.107287 + 45 H 4 0.824495 0.175505 + 46 H 4 0.830371 0.169629 + 47 H 4 0.803182 0.196818 + 48 H 4 0.820974 0.179026 + 49 O 1 6.406862 -0.406862 + 50 N 2 4.810683 0.189317 + 51 N 2 5.097152 -0.097152 + 52 N 2 5.142412 -0.142412 + 53 N 2 5.179280 -0.179280 + 54 C 3 3.944507 0.055493 + 55 O 1 6.249482 -0.249482 + 56 N 2 4.871884 0.128116 + 57 H 4 0.826829 0.173171 + 58 H 4 0.836916 0.163084 + 59 H 4 0.800382 0.199618 + 60 H 4 0.819457 0.180543 + 61 O 1 6.390173 -0.390173 + 62 N 2 4.804262 0.195738 + 63 N 2 5.099896 -0.099896 + 64 N 2 5.142926 -0.142926 + 65 N 2 5.187420 -0.187420 + 66 C 3 3.948665 0.051335 + 67 O 1 6.262188 -0.262188 + 68 N 2 4.853579 0.146421 + 69 H 4 0.837861 0.162139 + 70 H 4 0.830394 0.169606 + 71 H 4 0.804537 0.195463 + 72 H 4 0.830529 0.169471 + 73 O 1 6.435232 -0.435232 + 74 N 2 4.823397 0.176603 + 75 N 2 5.086965 -0.086965 + 76 N 2 5.125300 -0.125300 + 77 N 2 5.195400 -0.195400 + 78 C 3 3.932322 0.067678 + 79 O 1 6.247227 -0.247227 + 80 N 2 4.853837 0.146163 + 81 H 4 0.833163 0.166837 + 82 H 4 0.838559 0.161441 + 83 H 4 0.798810 0.201190 + 84 H 4 0.834452 0.165548 + 85 O 1 6.428594 -0.428594 + 86 N 2 4.809182 0.190818 + 87 N 2 5.105106 -0.105106 + 88 N 2 5.136034 -0.136034 + 89 N 2 5.182865 -0.182865 + 90 C 3 3.942917 0.057083 + 91 O 1 6.248038 -0.248038 + 92 N 2 4.861862 0.138138 + 93 H 4 0.834527 0.165473 + 94 H 4 0.836420 0.163580 + 95 H 4 0.801114 0.198886 + 96 H 4 0.826996 0.173004 + 97 O 1 6.413706 -0.413706 + 98 N 2 4.812051 0.187949 + 99 N 2 5.095108 -0.095108 + 100 N 2 5.143640 -0.143640 + 101 N 2 5.182856 -0.182856 + 102 C 3 3.941588 0.058412 + 103 O 1 6.251366 -0.251366 + 104 N 2 4.892153 0.107847 + 105 H 4 0.834364 0.165636 + 106 H 4 0.832850 0.167150 + 107 H 4 0.788995 0.211005 + 108 H 4 0.816073 0.183927 + 109 O 1 6.406274 -0.406274 + 110 N 2 4.810137 0.189863 + 111 N 2 5.100934 -0.100934 + 112 N 2 5.121417 -0.121417 + 113 N 2 5.199030 -0.199030 + 114 C 3 3.953904 0.046096 + 115 O 1 6.245056 -0.245056 + 116 N 2 4.867326 0.132674 + 117 H 4 0.834476 0.165524 + 118 H 4 0.834978 0.165022 + 119 H 4 0.798712 0.201288 + 120 H 4 0.821883 0.178117 + 121 O 1 6.395775 -0.395775 + 122 N 2 4.807869 0.192131 + 123 N 2 5.094793 -0.094793 + 124 N 2 5.126970 -0.126970 + 125 N 2 5.196576 -0.196576 + 126 C 3 3.954684 0.045316 + 127 O 1 6.252714 -0.252714 + 128 N 2 4.854141 0.145859 + 129 H 4 0.835450 0.164550 + 130 H 4 0.835131 0.164869 + 131 H 4 0.799949 0.200051 + 132 H 4 0.827958 0.172042 + 133 O 1 6.411765 -0.411765 + 134 N 2 4.804265 0.195735 + 135 N 2 5.109678 -0.109678 + 136 N 2 5.122769 -0.122769 + 137 N 2 5.185580 -0.185580 + 138 C 3 3.952579 0.047421 + 139 O 1 6.279503 -0.279503 + 140 N 2 4.848436 0.151564 + 141 H 4 0.826467 0.173533 + 142 H 4 0.821407 0.178593 + 143 H 4 0.804189 0.195811 + 144 H 4 0.836951 0.163049 + 145 O 1 6.408071 -0.408071 + 146 N 2 4.786722 0.213278 + 147 N 2 5.119325 -0.119325 + 148 N 2 5.138087 -0.138087 + 149 N 2 5.170118 -0.170118 + 150 C 3 3.953512 0.046488 + 151 O 1 6.258702 -0.258702 + 152 N 2 4.898725 0.101275 + 153 H 4 0.814400 0.185600 + 154 H 4 0.831712 0.168288 + 155 H 4 0.792382 0.207618 + 156 H 4 0.827726 0.172274 + 157 O 1 6.410714 -0.410714 + 158 N 2 4.819954 0.180046 + 159 N 2 5.099711 -0.099711 + 160 N 2 5.127145 -0.127145 + 161 N 2 5.183053 -0.183053 + 162 C 3 3.950833 0.049167 + 163 O 1 6.242546 -0.242546 + 164 N 2 4.857544 0.142456 + 165 H 4 0.835967 0.164033 + 166 H 4 0.845915 0.154085 + 167 H 4 0.804903 0.195097 + 168 H 4 0.828891 0.171109 + 169 O 1 6.406224 -0.406224 + 170 N 2 4.826813 0.173187 + 171 N 2 5.124056 -0.124056 + 172 N 2 5.113684 -0.113684 + 173 N 2 5.168442 -0.168442 + 174 C 3 3.949477 0.050523 + 175 O 1 6.280020 -0.280020 + 176 N 2 4.861685 0.138315 + 177 H 4 0.838796 0.161204 + 178 H 4 0.820483 0.179517 + 179 H 4 0.807254 0.192746 + 180 H 4 0.820520 0.179480 + 181 O 1 6.418181 -0.418181 + 182 N 2 4.785365 0.214635 + 183 N 2 5.095507 -0.095507 + 184 N 2 5.145400 -0.145400 + 185 N 2 5.181535 -0.181535 + 186 C 3 3.952036 0.047964 + 187 O 1 6.253242 -0.253242 + 188 N 2 4.834839 0.165161 + 189 H 4 0.833789 0.166211 + 190 H 4 0.830457 0.169543 + 191 H 4 0.811305 0.188695 + 192 H 4 0.835731 0.164269 + # Total charge 720.000000 -0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Net charge + 1 O 1 6.000 6.707 -0.707 + 2 N 2 5.000 4.857 0.143 + 3 N 2 5.000 5.152 -0.152 + 4 N 2 5.000 5.140 -0.140 + 5 N 2 5.000 5.295 -0.295 + 6 C 3 4.000 3.774 0.226 + 7 O 1 6.000 6.665 -0.665 + 8 N 2 5.000 5.698 -0.698 + 9 H 4 1.000 0.448 0.552 + 10 H 4 1.000 0.392 0.608 + 11 H 4 1.000 0.445 0.555 + 12 H 4 1.000 0.429 0.571 + 13 O 1 6.000 6.695 -0.695 + 14 N 2 5.000 4.861 0.139 + 15 N 2 5.000 5.160 -0.160 + 16 N 2 5.000 5.146 -0.146 + 17 N 2 5.000 5.280 -0.280 + 18 C 3 4.000 3.777 0.223 + 19 O 1 6.000 6.676 -0.676 + 20 N 2 5.000 5.695 -0.695 + 21 H 4 1.000 0.446 0.554 + 22 H 4 1.000 0.390 0.610 + 23 H 4 1.000 0.433 0.567 + 24 H 4 1.000 0.434 0.566 + 25 O 1 6.000 6.703 -0.703 + 26 N 2 5.000 4.852 0.148 + 27 N 2 5.000 5.158 -0.158 + 28 N 2 5.000 5.146 -0.146 + 29 N 2 5.000 5.276 -0.276 + 30 C 3 4.000 3.776 0.224 + 31 O 1 6.000 6.661 -0.661 + 32 N 2 5.000 5.702 -0.702 + 33 H 4 1.000 0.450 0.550 + 34 H 4 1.000 0.400 0.600 + 35 H 4 1.000 0.439 0.561 + 36 H 4 1.000 0.428 0.572 + 37 O 1 6.000 6.703 -0.703 + 38 N 2 5.000 4.850 0.150 + 39 N 2 5.000 5.157 -0.157 + 40 N 2 5.000 5.147 -0.147 + 41 N 2 5.000 5.290 -0.290 + 42 C 3 4.000 3.779 0.221 + 43 O 1 6.000 6.665 -0.665 + 44 N 2 5.000 5.694 -0.694 + 45 H 4 1.000 0.448 0.552 + 46 H 4 1.000 0.396 0.604 + 47 H 4 1.000 0.440 0.560 + 48 H 4 1.000 0.430 0.570 + 49 O 1 6.000 6.695 -0.695 + 50 N 2 5.000 4.852 0.148 + 51 N 2 5.000 5.152 -0.152 + 52 N 2 5.000 5.160 -0.160 + 53 N 2 5.000 5.285 -0.285 + 54 C 3 4.000 3.777 0.223 + 55 O 1 6.000 6.669 -0.669 + 56 N 2 5.000 5.692 -0.692 + 57 H 4 1.000 0.446 0.554 + 58 H 4 1.000 0.399 0.601 + 59 H 4 1.000 0.436 0.564 + 60 H 4 1.000 0.431 0.569 + 61 O 1 6.000 6.694 -0.694 + 62 N 2 5.000 4.845 0.155 + 63 N 2 5.000 5.157 -0.157 + 64 N 2 5.000 5.156 -0.156 + 65 N 2 5.000 5.289 -0.289 + 66 C 3 4.000 3.782 0.218 + 67 O 1 6.000 6.666 -0.666 + 68 N 2 5.000 5.687 -0.687 + 69 H 4 1.000 0.449 0.551 + 70 H 4 1.000 0.394 0.606 + 71 H 4 1.000 0.443 0.557 + 72 H 4 1.000 0.435 0.565 + 73 O 1 6.000 6.710 -0.710 + 74 N 2 5.000 4.864 0.136 + 75 N 2 5.000 5.154 -0.154 + 76 N 2 5.000 5.146 -0.146 + 77 N 2 5.000 5.300 -0.300 + 78 C 3 4.000 3.769 0.231 + 79 O 1 6.000 6.663 -0.663 + 80 N 2 5.000 5.690 -0.690 + 81 H 4 1.000 0.447 0.553 + 82 H 4 1.000 0.398 0.602 + 83 H 4 1.000 0.436 0.564 + 84 H 4 1.000 0.439 0.561 + 85 O 1 6.000 6.703 -0.703 + 86 N 2 5.000 4.848 0.152 + 87 N 2 5.000 5.155 -0.155 + 88 N 2 5.000 5.155 -0.155 + 89 N 2 5.000 5.290 -0.290 + 90 C 3 4.000 3.781 0.219 + 91 O 1 6.000 6.660 -0.660 + 92 N 2 5.000 5.699 -0.699 + 93 H 4 1.000 0.446 0.554 + 94 H 4 1.000 0.398 0.602 + 95 H 4 1.000 0.438 0.562 + 96 H 4 1.000 0.431 0.569 + 97 O 1 6.000 6.695 -0.695 + 98 N 2 5.000 4.857 0.143 + 99 N 2 5.000 5.152 -0.152 + 100 N 2 5.000 5.159 -0.159 + 101 N 2 5.000 5.288 -0.288 + 102 C 3 4.000 3.774 0.226 + 103 O 1 6.000 6.661 -0.661 + 104 N 2 5.000 5.702 -0.702 + 105 H 4 1.000 0.446 0.554 + 106 H 4 1.000 0.400 0.600 + 107 H 4 1.000 0.434 0.566 + 108 H 4 1.000 0.430 0.570 + 109 O 1 6.000 6.689 -0.689 + 110 N 2 5.000 4.847 0.153 + 111 N 2 5.000 5.164 -0.164 + 112 N 2 5.000 5.138 -0.138 + 113 N 2 5.000 5.302 -0.302 + 114 C 3 4.000 3.788 0.212 + 115 O 1 6.000 6.663 -0.663 + 116 N 2 5.000 5.691 -0.691 + 117 H 4 1.000 0.448 0.552 + 118 H 4 1.000 0.399 0.601 + 119 H 4 1.000 0.436 0.564 + 120 H 4 1.000 0.435 0.565 + 121 O 1 6.000 6.697 -0.697 + 122 N 2 5.000 4.846 0.154 + 123 N 2 5.000 5.158 -0.158 + 124 N 2 5.000 5.149 -0.149 + 125 N 2 5.000 5.293 -0.293 + 126 C 3 4.000 3.788 0.212 + 127 O 1 6.000 6.665 -0.665 + 128 N 2 5.000 5.690 -0.690 + 129 H 4 1.000 0.450 0.550 + 130 H 4 1.000 0.398 0.602 + 131 H 4 1.000 0.438 0.562 + 132 H 4 1.000 0.432 0.568 + 133 O 1 6.000 6.691 -0.691 + 134 N 2 5.000 4.848 0.152 + 135 N 2 5.000 5.165 -0.165 + 136 N 2 5.000 5.145 -0.145 + 137 N 2 5.000 5.292 -0.292 + 138 C 3 4.000 3.785 0.215 + 139 O 1 6.000 6.675 -0.675 + 140 N 2 5.000 5.686 -0.686 + 141 H 4 1.000 0.444 0.556 + 142 H 4 1.000 0.392 0.608 + 143 H 4 1.000 0.439 0.561 + 144 H 4 1.000 0.440 0.560 + 145 O 1 6.000 6.701 -0.701 + 146 N 2 5.000 4.834 0.166 + 147 N 2 5.000 5.167 -0.167 + 148 N 2 5.000 5.156 -0.156 + 149 N 2 5.000 5.279 -0.279 + 150 C 3 4.000 3.786 0.214 + 151 O 1 6.000 6.674 -0.674 + 152 N 2 5.000 5.691 -0.691 + 153 H 4 1.000 0.436 0.564 + 154 H 4 1.000 0.395 0.605 + 155 H 4 1.000 0.437 0.563 + 156 H 4 1.000 0.433 0.567 + 157 O 1 6.000 6.695 -0.695 + 158 N 2 5.000 4.858 0.142 + 159 N 2 5.000 5.159 -0.159 + 160 N 2 5.000 5.154 -0.154 + 161 N 2 5.000 5.283 -0.283 + 162 C 3 4.000 3.781 0.219 + 163 O 1 6.000 6.659 -0.659 + 164 N 2 5.000 5.697 -0.697 + 165 H 4 1.000 0.448 0.552 + 166 H 4 1.000 0.400 0.600 + 167 H 4 1.000 0.439 0.561 + 168 H 4 1.000 0.430 0.570 + 169 O 1 6.000 6.699 -0.699 + 170 N 2 5.000 4.855 0.145 + 171 N 2 5.000 5.172 -0.172 + 172 N 2 5.000 5.142 -0.142 + 173 N 2 5.000 5.276 -0.276 + 174 C 3 4.000 3.784 0.216 + 175 O 1 6.000 6.671 -0.671 + 176 N 2 5.000 5.698 -0.698 + 177 H 4 1.000 0.451 0.549 + 178 H 4 1.000 0.390 0.610 + 179 H 4 1.000 0.442 0.558 + 180 H 4 1.000 0.428 0.572 + 181 O 1 6.000 6.704 -0.704 + 182 N 2 5.000 4.839 0.161 + 183 N 2 5.000 5.161 -0.161 + 184 N 2 5.000 5.155 -0.155 + 185 N 2 5.000 5.286 -0.286 + 186 C 3 4.000 3.785 0.215 + 187 O 1 6.000 6.665 -0.665 + 188 N 2 5.000 5.685 -0.685 + 189 H 4 1.000 0.449 0.551 + 190 H 4 1.000 0.397 0.603 + 191 H 4 1.000 0.443 0.557 + 192 H 4 1.000 0.436 0.564 + + Total Charge -0.000 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1435.836195656730524 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O -0.00637271 0.00248840 -0.00304691 + 2 2 N -0.00564307 0.00085812 -0.02355114 + 3 2 N -0.00605397 -0.00582091 -0.02418240 + 4 2 N 0.01532310 0.01577891 0.01882225 + 5 2 N -0.00369370 -0.00153401 0.01110067 + 6 3 C -0.00247582 -0.00872287 0.01304620 + 7 1 O -0.02652497 0.00122861 0.01315812 + 8 2 N 0.05434331 0.03588512 -0.05470543 + 9 4 H 0.01748166 -0.03908478 0.02114109 + 10 4 H 0.01664012 -0.01383261 -0.00263983 + 11 4 H -0.02071880 0.02482190 0.04813344 + 12 4 H -0.03894387 -0.01142206 -0.02151302 + 13 1 O -0.00492862 -0.00095872 0.00142639 + 14 2 N 0.00682288 -0.00863152 0.00544857 + 15 2 N -0.00320157 -0.00118636 0.01394024 + 16 2 N 0.00879946 -0.00349977 -0.00827912 + 17 2 N -0.00689132 0.00522152 -0.02969121 + 18 3 C -0.00034308 0.00194950 0.01756038 + 19 1 O 0.02442220 0.03501188 0.00350507 + 20 2 N -0.02452480 0.00269082 0.03220443 + 21 4 H -0.01523544 -0.04122144 -0.00584902 + 22 4 H -0.02232985 -0.02765727 -0.00995253 + 23 4 H 0.01535750 0.04539397 -0.04721168 + 24 4 H 0.02302983 -0.01432942 0.02336104 + 25 1 O 0.00722137 -0.00648829 0.00297922 + 26 2 N 0.01200540 0.00586195 0.01835808 + 27 2 N -0.00293973 -0.00310389 0.00837604 + 28 2 N 0.01401617 0.00888234 -0.00670476 + 29 2 N -0.01211773 -0.00800032 -0.02111890 + 30 3 C -0.00789006 0.00164639 0.00790638 + 31 1 O 0.00218502 -0.01949011 0.00299773 + 32 2 N -0.04817142 0.01011494 0.02974352 + 33 4 H -0.00594647 0.02606022 -0.00866751 + 34 4 H -0.00523601 0.00739044 -0.00478580 + 35 4 H 0.02117268 -0.03584186 -0.04540104 + 36 4 H 0.03429271 0.00959980 0.01898291 + 37 1 O 0.00059162 0.00938643 -0.00107186 + 38 2 N -0.00459139 0.00842193 -0.01003064 + 39 2 N -0.00172514 0.00469175 -0.00197832 + 40 2 N -0.00589161 -0.00158145 0.00163640 + 41 2 N 0.00729920 0.00244942 -0.00683404 + 42 3 C 0.00348217 -0.00723449 0.01184263 + 43 1 O -0.03517544 -0.00859546 0.01517506 + 44 2 N 0.05494315 -0.03539599 -0.04541827 + 45 4 H 0.02755165 0.04216196 0.01069012 + 46 4 H 0.01166986 0.02465975 0.00156790 + 47 4 H -0.02279650 -0.03582167 0.04557075 + 48 4 H -0.03416346 0.01346895 -0.03003556 + 49 1 O -0.00035119 -0.00399791 -0.01606340 + 50 2 N -0.00612376 -0.00107497 0.00073037 + 51 2 N 0.01291360 0.00843699 0.01150007 + 52 2 N 0.01013633 0.00866664 -0.00351290 + 53 2 N -0.01812726 -0.01528285 0.01639663 + 54 3 C -0.01429360 -0.00492925 -0.01764611 + 55 1 O -0.01630588 0.00971265 0.00597391 + 56 2 N 0.04916186 0.01617664 -0.02583418 + 57 4 H 0.02170404 -0.04031524 0.00619363 + 58 4 H 0.00992426 -0.01432558 0.00268258 + 59 4 H -0.02252773 0.03641923 0.04529644 + 60 4 H -0.03267189 -0.00502158 -0.02976592 + 61 1 O 0.00187753 -0.00526857 0.03450619 + 62 2 N -0.01217961 0.01019131 -0.03492770 + 63 2 N 0.01875405 -0.01354969 0.00722641 + 64 2 N 0.00144778 -0.00146795 -0.01665440 + 65 2 N 0.01192735 -0.00403535 -0.01555951 + 66 3 C -0.03013726 0.01577399 0.03589400 + 67 1 O 0.03699497 0.01240489 -0.01688303 + 68 2 N -0.06809435 -0.00017494 0.04839724 + 69 4 H -0.02242948 -0.02585323 -0.01123649 + 70 4 H -0.00905216 -0.02663412 -0.00031272 + 71 4 H 0.02573078 0.03737406 -0.04245872 + 72 4 H 0.03617933 0.00464607 0.02589792 + 73 1 O 0.00844213 -0.00072729 -0.01616420 + 74 2 N 0.00631418 0.00196237 0.03356631 + 75 2 N 0.00257983 0.00619916 0.02116794 + 76 2 N -0.01374954 -0.01526201 -0.00288991 + 77 2 N 0.00158562 0.00586627 -0.04158033 + 78 3 C 0.01209633 0.00361080 0.01572572 + 79 1 O 0.02470471 -0.00452341 -0.00998801 + 80 2 N -0.05471022 -0.02085916 0.03664251 + 81 4 H -0.01130583 0.03950685 -0.00257662 + 82 4 H -0.00958518 0.01564173 -0.00723847 + 83 4 H 0.02088882 -0.04449772 -0.04245087 + 84 4 H 0.02323975 0.01689163 0.02129085 + 85 1 O -0.00978713 0.00282585 -0.00470646 + 86 2 N -0.00266595 0.00733588 -0.01838305 + 87 2 N -0.00313875 0.00722585 0.00429568 + 88 2 N -0.00402643 -0.00015722 -0.00607552 + 89 2 N 0.00270194 -0.00037605 0.01845128 + 90 3 C 0.02570349 -0.01858994 -0.00573305 + 91 1 O -0.01546122 -0.02146792 -0.00381978 + 92 2 N 0.05048938 -0.00641340 -0.04054611 + 93 4 H 0.00932072 0.03434367 0.01648145 + 94 4 H 0.00793273 0.01667418 0.00848169 + 95 4 H -0.01903293 -0.03761093 0.04718494 + 96 4 H -0.02877502 0.01419546 -0.02453657 + 97 1 O 0.00964181 0.00727349 -0.00735788 + 98 2 N -0.01913201 -0.00451610 0.00236340 + 99 2 N 0.00284126 0.00437608 0.00597194 + 100 2 N 0.00635202 0.00161704 0.00690067 + 101 2 N -0.03425200 -0.01807233 0.01681090 + 102 3 C 0.03976708 0.01738751 -0.02935376 + 103 1 O -0.01942337 0.02985250 0.00811852 + 104 2 N 0.07292683 0.00106221 -0.02823163 + 105 4 H 0.01187105 -0.03577615 0.00373001 + 106 4 H 0.00768344 -0.02188999 0.00104131 + 107 4 H -0.02861126 0.04615619 0.04579644 + 108 4 H -0.03857040 -0.01461092 -0.02703586 + 109 1 O 0.01563299 -0.00489946 0.01247421 + 110 2 N -0.01208970 0.00732892 -0.02195316 + 111 2 N 0.03741657 -0.02610394 0.03060434 + 112 2 N -0.01705929 0.00811648 -0.00120404 + 113 2 N -0.00631065 0.01069410 -0.00286644 + 114 3 C -0.01705317 0.00653678 -0.01000786 + 115 1 O 0.02688768 0.01366423 -0.00878576 + 116 2 N -0.05892119 0.02181516 0.03615968 + 117 4 H -0.01380798 -0.03555353 -0.00954608 + 118 4 H -0.01025693 -0.01553549 -0.00549107 + 119 4 H 0.01998316 0.03970019 -0.04528716 + 120 4 H 0.02912023 -0.01940369 0.03044830 + 121 1 O 0.00453466 -0.00299427 0.02557317 + 122 2 N -0.01639532 -0.01140096 -0.02910475 + 123 2 N 0.02564001 0.01976441 0.02606980 + 124 2 N -0.00843448 -0.00973356 -0.01566123 + 125 2 N -0.00869757 -0.00142458 0.01679737 + 126 3 C 0.00234143 0.00111230 -0.01522999 + 127 1 O 0.02094136 -0.01550335 -0.01305109 + 128 2 N -0.04768635 -0.00646771 0.04178369 + 129 4 H -0.02672278 0.03075464 -0.00159567 + 130 4 H -0.01131517 0.02047609 -0.00930124 + 131 4 H 0.02384253 -0.03964655 -0.04133407 + 132 4 H 0.03588674 0.00901378 0.01663720 + 133 1 O 0.00264981 0.00723796 -0.00680012 + 134 2 N -0.00510564 -0.00202756 -0.00234781 + 135 2 N -0.00112716 0.00690475 0.00520175 + 136 2 N -0.00673948 0.00121951 0.00546276 + 137 2 N -0.00096846 0.00267850 -0.02216488 + 138 3 C 0.02100120 -0.01261165 0.01664034 + 139 1 O -0.03530701 -0.01754373 0.00862359 + 140 2 N 0.03337148 -0.01898148 -0.03697905 + 141 4 H 0.02416971 0.04219428 0.01023738 + 142 4 H 0.02031791 0.02337656 0.00524664 + 143 4 H -0.01963508 -0.03867709 0.04177958 + 144 4 H -0.02160191 0.01073313 -0.02296045 + 145 1 O -0.00167488 0.00717662 -0.02330264 + 146 2 N -0.00077139 0.00388825 -0.00377650 + 147 2 N -0.02627452 -0.02056304 0.01803373 + 148 2 N -0.01547589 -0.01118519 -0.00802152 + 149 2 N 0.00856219 0.00400490 0.00106787 + 150 3 C 0.04706395 0.03393924 0.00697028 + 151 1 O -0.02965912 0.01681689 0.01089925 + 152 2 N 0.05664338 0.01405925 -0.04893416 + 153 4 H 0.01789947 -0.04782725 0.01603931 + 154 4 H 0.01666335 -0.01513206 0.00299242 + 155 4 H -0.02311397 0.04704590 0.04705706 + 156 4 H -0.03379959 -0.00660753 -0.02317975 + 157 1 O -0.00931061 -0.00324073 0.01030100 + 158 2 N 0.00998135 -0.00888247 -0.01762348 + 159 2 N 0.00124786 -0.00112163 0.01542944 + 160 2 N 0.00515338 -0.00301329 -0.01932388 + 161 2 N 0.00387334 -0.00236419 0.00204556 + 162 3 C -0.01571744 0.01603580 0.02184229 + 163 1 O 0.01243434 0.01207457 -0.00825985 + 164 2 N -0.05862192 0.00596965 0.03716265 + 165 4 H -0.01361667 -0.03582661 -0.00235370 + 166 4 H -0.00386976 -0.01471528 -0.00540339 + 167 4 H 0.02269744 0.04126164 -0.03634575 + 168 4 H 0.03743543 -0.01092773 0.01216598 + 169 1 O 0.00089889 0.00176847 0.01901738 + 170 2 N 0.01427940 0.01253655 -0.01221517 + 171 2 N -0.00689113 -0.00561330 0.01547038 + 172 2 N 0.02531113 0.01886490 -0.00473022 + 173 2 N -0.02218948 -0.01217151 -0.01673129 + 174 3 C -0.02644617 -0.02401622 0.01209128 + 175 1 O 0.02849528 -0.02309756 -0.01092400 + 176 2 N -0.05561552 -0.01252215 0.03031227 + 177 4 H -0.01117430 0.03117328 -0.00581273 + 178 4 H -0.02233043 0.02260747 -0.00196218 + 179 4 H 0.02032235 -0.03711147 -0.04370330 + 180 4 H 0.03529552 0.01492926 0.02454275 + 181 1 O -0.00699614 0.00782817 -0.00348817 + 182 2 N 0.03089519 -0.01918367 -0.00877669 + 183 2 N -0.04798412 0.03205931 0.01033989 + 184 2 N -0.00121878 0.00613739 -0.00383549 + 185 2 N 0.00078390 -0.00679403 0.00792659 + 186 3 C 0.02525670 -0.01771158 -0.01678178 + 187 1 O -0.04115342 -0.00935483 0.01694095 + 188 2 N 0.05068947 -0.01383632 -0.05180161 + 189 4 H 0.02115871 0.03593904 0.00601391 + 190 4 H 0.00889795 0.02334343 0.01709086 + 191 4 H -0.00984276 -0.04194353 0.03308316 + 192 4 H -0.02728622 0.01018872 -0.01687120 + SUM OF ATOMIC FORCES 0.01284597 0.03889387 -0.00005487 0.04096041 + + Centre of mass motion (COM): x = 0.0000002333 + y = 0.0000006227 + z = 0.0000000256 + + ******************************************************************************* + ENSEMBLE TYPE = NPT_F + STEP NUMBER = 6 + TIME [fs] = 3.000000 + CONSERVED QUANTITY [hartree] = -0.142313754739E+04 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 8.43 21.10 + ENERGY DRIFT PER ATOM [K] = -0.399199514285E+02 -0.449449483872E+02 + POTENTIAL ENERGY[hartree] = -0.143583619566E+04 -0.143576843191E+04 + KINETIC ENERGY [hartree] = 0.119124369473E+01 0.111841002374E+01 + TEMPERATURE [K] = 1312.965 1232.689 + PRESSURE [bar] = -0.982388307051E+04 0.735353274867E+05 + BAROSTAT TEMP[K] = 0.361761279351E+03 0.273561439269E+03 + VOLUME[bohr^3] = 0.112790464594E+05 0.112803198168E+05 + CELL LNTHS[bohr] = 0.2055845E+02 0.2221163E+02 0.2479802E+02 + AVE. CELL LNTHS[bohr] = 0.2056109E+02 0.2221043E+02 0.2479869E+02 + CELL ANGLS[deg] = 0.9002996E+02 0.9508887E+02 0.9001428E+02 + AVE. CELL ANGLS[deg] = 0.9001747E+02 0.9508156E+02 0.9000826E+02 + ******************************************************************************* + + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 777835 cutoff [a.u.] 150.00 + count for grid 2: 351380 cutoff [a.u.] 50.00 + count for grid 3: 224278 cutoff [a.u.] 16.67 + count for grid 4: 98482 cutoff [a.u.] 5.56 + total gridlevel count : 1451975 + + PW_GRID| Information for grid number 29 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 150.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -60 59 Points: 120 + PW_GRID| Bounds 2 -62 62 Points: 125 + PW_GRID| Bounds 3 -72 71 Points: 144 + PW_GRID| Volume element (a.u.^3) 0.5221E-02 Volume (a.u.^3) 11277.3749 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 60000.0 60000 60000 + PW_GRID| G-Rays 500.0 500 500 + PW_GRID| Real Space Points 60000.0 72000 54000 + + PW_GRID| Information for grid number 30 + PW_GRID| Number of the reference grid 29 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 50.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -36 35 Points: 72 + PW_GRID| Bounds 2 -36 35 Points: 72 + PW_GRID| Bounds 3 -40 39 Points: 80 + PW_GRID| Volume element (a.u.^3) 0.2719E-01 Volume (a.u.^3) 11277.3749 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 11520.0 11592 11448 + PW_GRID| G-Rays 160.0 161 159 + PW_GRID| Real Space Points 11520.0 11520 11520 + + PW_GRID| Information for grid number 31 + PW_GRID| Number of the reference grid 29 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 16.7 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -20 19 Points: 40 + PW_GRID| Bounds 2 -22 22 Points: 45 + PW_GRID| Bounds 3 -22 22 Points: 45 + PW_GRID| Volume element (a.u.^3) 0.1392 Volume (a.u.^3) 11277.3749 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 2250.0 2320 2200 + PW_GRID| G-Rays 56.2 58 55 + PW_GRID| Real Space Points 2250.0 4050 2025 + + PW_GRID| Information for grid number 32 + PW_GRID| Number of the reference grid 29 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 6 6 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 5.6 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -12 11 Points: 24 + PW_GRID| Bounds 2 -12 11 Points: 24 + PW_GRID| Bounds 3 -13 13 Points: 27 + PW_GRID| Volume element (a.u.^3) 0.7251 Volume (a.u.^3) 11277.3749 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 432.0 456 384 + PW_GRID| G-Rays 18.0 19 16 + PW_GRID| Real Space Points 432.0 432 432 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 29 + RS_GRID| Bounds 1 -60 59 Points: 120 + RS_GRID| Bounds 2 -62 62 Points: 125 + RS_GRID| Bounds 3 -72 71 Points: 144 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 23 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 23 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 66.8 67 66 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 70.0 70 70 + + RS_GRID| Information for grid number 30 + RS_GRID| Bounds 1 -36 35 Points: 72 + RS_GRID| Bounds 2 -36 35 Points: 72 + RS_GRID| Bounds 3 -40 39 Points: 80 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 31 + RS_GRID| Bounds 1 -20 19 Points: 40 + RS_GRID| Bounds 2 -22 22 Points: 45 + RS_GRID| Bounds 3 -22 22 Points: 45 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 32 + RS_GRID| Bounds 1 -12 11 Points: 24 + RS_GRID| Bounds 2 -12 11 Points: 24 + RS_GRID| Bounds 3 -13 13 Points: 27 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + Number of electrons: 720 + Number of occupied orbitals: 360 + Number of molecular orbitals: 360 + + Number of orbital functions: 1984 + Number of independent orbital functions: 1984 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_ALL : diagonalization, state selective + Precond_solver : DEFAULT + stepsize : 0.15000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.15E+00 1.0 0.00004008 -1435.5728540526 -1.44E+03 + 2 OT DIIS 0.15E+00 1.1 0.00001872 -1435.5729597567 -1.06E-04 + 3 OT DIIS 0.15E+00 1.2 0.00001624 -1435.5729744407 -1.47E-05 + 4 OT DIIS 0.15E+00 1.1 0.00001072 -1435.5729800864 -5.65E-06 + 5 OT DIIS 0.15E+00 1.2 0.00000185 -1435.5729821232 -2.04E-06 + + *** SCF run converged in 5 steps *** + + + Electronic density on regular grids: -719.9999997923 0.0000002077 + Core density on regular grids: 719.9999999717 -0.0000000283 + Total charge density on r-space grids: 0.0000001793 + Total charge density g-space grids: 0.0000001793 + + Overlap energy of the core charge distribution: 0.00000355819007 + Self energy of the core charge distribution: -3620.51859390348045 + Core Hamiltonian energy: 1055.01356701921941 + Hartree energy: 1493.24874873695717 + Exchange-correlation energy: -362.75969034105344 + Dispersion energy: -0.55701719301543 + + Total energy: -1435.57298212318256 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 O 1 6.403460 -0.403460 + 2 N 2 4.812385 0.187615 + 3 N 2 5.079901 -0.079901 + 4 N 2 5.114930 -0.114930 + 5 N 2 5.191159 -0.191159 + 6 C 3 3.940522 0.059478 + 7 O 1 6.280663 -0.280663 + 8 N 2 4.956772 0.043228 + 9 H 4 0.820356 0.179644 + 10 H 4 0.821692 0.178308 + 11 H 4 0.791398 0.208602 + 12 H 4 0.809260 0.190740 + 13 O 1 6.392846 -0.392846 + 14 N 2 4.820688 0.179312 + 15 N 2 5.100897 -0.100897 + 16 N 2 5.121416 -0.121416 + 17 N 2 5.164620 -0.164620 + 18 C 3 3.943264 0.056736 + 19 O 1 6.310284 -0.310284 + 20 N 2 4.936207 0.063793 + 21 H 4 0.816814 0.183186 + 22 H 4 0.809619 0.190381 + 23 H 4 0.775888 0.224112 + 24 H 4 0.818492 0.181508 + 25 O 1 6.405817 -0.405817 + 26 N 2 4.807057 0.192943 + 27 N 2 5.100014 -0.100014 + 28 N 2 5.117240 -0.117240 + 29 N 2 5.158020 -0.158020 + 30 C 3 3.946790 0.053210 + 31 O 1 6.270975 -0.270975 + 32 N 2 4.931109 0.068891 + 33 H 4 0.825281 0.174719 + 34 H 4 0.824940 0.175060 + 35 H 4 0.783028 0.216972 + 36 H 4 0.807697 0.192303 + 37 O 1 6.405079 -0.405079 + 38 N 2 4.804054 0.195946 + 39 N 2 5.100431 -0.100431 + 40 N 2 5.119674 -0.119674 + 41 N 2 5.173396 -0.173396 + 42 C 3 3.946924 0.053076 + 43 O 1 6.268819 -0.268819 + 44 N 2 4.964445 0.035555 + 45 H 4 0.814139 0.185861 + 46 H 4 0.819002 0.180998 + 47 H 4 0.784902 0.215098 + 48 H 4 0.807583 0.192417 + 49 O 1 6.391455 -0.391455 + 50 N 2 4.806539 0.193461 + 51 N 2 5.092216 -0.092216 + 52 N 2 5.140702 -0.140702 + 53 N 2 5.171975 -0.171975 + 54 C 3 3.943062 0.056938 + 55 O 1 6.268478 -0.268478 + 56 N 2 4.944647 0.055353 + 57 H 4 0.814831 0.185169 + 58 H 4 0.823508 0.176492 + 59 H 4 0.781104 0.218896 + 60 H 4 0.804469 0.195531 + 61 O 1 6.373340 -0.373340 + 62 N 2 4.799681 0.200319 + 63 N 2 5.095636 -0.095636 + 64 N 2 5.141189 -0.141189 + 65 N 2 5.181331 -0.181331 + 66 C 3 3.947813 0.052187 + 67 O 1 6.277220 -0.277220 + 68 N 2 4.930306 0.069694 + 69 H 4 0.823724 0.176276 + 70 H 4 0.819689 0.180311 + 71 H 4 0.786967 0.213033 + 72 H 4 0.815768 0.184232 + 73 O 1 6.421770 -0.421770 + 74 N 2 4.820770 0.179230 + 75 N 2 5.080306 -0.080306 + 76 N 2 5.120727 -0.120727 + 77 N 2 5.190156 -0.190156 + 78 C 3 3.929214 0.070786 + 79 O 1 6.265787 -0.265787 + 80 N 2 4.930467 0.069533 + 81 H 4 0.820617 0.179383 + 82 H 4 0.826034 0.173966 + 83 H 4 0.780465 0.219535 + 84 H 4 0.818186 0.181814 + 85 O 1 6.416290 -0.416290 + 86 N 2 4.804698 0.195302 + 87 N 2 5.101131 -0.101131 + 88 N 2 5.133688 -0.133688 + 89 N 2 5.175923 -0.175923 + 90 C 3 3.941605 0.058395 + 91 O 1 6.268158 -0.268158 + 92 N 2 4.937542 0.062458 + 93 H 4 0.821226 0.178774 + 94 H 4 0.823437 0.176563 + 95 H 4 0.783184 0.216816 + 96 H 4 0.811345 0.188655 + 97 O 1 6.399805 -0.399805 + 98 N 2 4.808039 0.191961 + 99 N 2 5.089513 -0.089513 + 100 N 2 5.141918 -0.141918 + 101 N 2 5.176284 -0.176284 + 102 C 3 3.940202 0.059798 + 103 O 1 6.268926 -0.268926 + 104 N 2 4.962763 0.037237 + 105 H 4 0.820249 0.179751 + 106 H 4 0.820028 0.179972 + 107 H 4 0.772331 0.227669 + 108 H 4 0.802698 0.197302 + 109 O 1 6.390135 -0.390135 + 110 N 2 4.805806 0.194194 + 111 N 2 5.096129 -0.096129 + 112 N 2 5.116956 -0.116956 + 113 N 2 5.194565 -0.194565 + 114 C 3 3.953744 0.046256 + 115 O 1 6.262362 -0.262362 + 116 N 2 4.940823 0.059177 + 117 H 4 0.821688 0.178312 + 118 H 4 0.821638 0.178362 + 119 H 4 0.780206 0.219794 + 120 H 4 0.806894 0.193106 + 121 O 1 6.379544 -0.379544 + 122 N 2 4.803607 0.196393 + 123 N 2 5.089705 -0.089705 + 124 N 2 5.122939 -0.122939 + 125 N 2 5.191934 -0.191934 + 126 C 3 3.954442 0.045558 + 127 O 1 6.269880 -0.269880 + 128 N 2 4.930518 0.069482 + 129 H 4 0.822079 0.177921 + 130 H 4 0.822899 0.177101 + 131 H 4 0.781208 0.218792 + 132 H 4 0.812134 0.187866 + 133 O 1 6.397343 -0.397343 + 134 N 2 4.799401 0.200599 + 135 N 2 5.106645 -0.106645 + 136 N 2 5.118212 -0.118212 + 137 N 2 5.178683 -0.178683 + 138 C 3 3.952438 0.047562 + 139 O 1 6.295149 -0.295149 + 140 N 2 4.925500 0.074500 + 141 H 4 0.815481 0.184519 + 142 H 4 0.810664 0.189336 + 143 H 4 0.784876 0.215124 + 144 H 4 0.819265 0.180735 + 145 O 1 6.392905 -0.392905 + 146 N 2 4.778897 0.221103 + 147 N 2 5.117772 -0.117772 + 148 N 2 5.135616 -0.135616 + 149 N 2 5.161389 -0.161389 + 150 C 3 3.953875 0.046125 + 151 O 1 6.276064 -0.276064 + 152 N 2 4.968222 0.031778 + 153 H 4 0.803250 0.196750 + 154 H 4 0.819613 0.180387 + 155 H 4 0.776488 0.223512 + 156 H 4 0.812919 0.187081 + 157 O 1 6.395217 -0.395217 + 158 N 2 4.817090 0.182910 + 159 N 2 5.094586 -0.094586 + 160 N 2 5.123505 -0.123505 + 161 N 2 5.175989 -0.175989 + 162 C 3 3.950255 0.049745 + 163 O 1 6.263819 -0.263819 + 164 N 2 4.936366 0.063634 + 165 H 4 0.822704 0.177296 + 166 H 4 0.833270 0.166730 + 167 H 4 0.785442 0.214558 + 168 H 4 0.814011 0.185989 + 169 O 1 6.390857 -0.390857 + 170 N 2 4.825134 0.174866 + 171 N 2 5.122041 -0.122041 + 172 N 2 5.107965 -0.107965 + 173 N 2 5.160093 -0.160093 + 174 C 3 3.949007 0.050993 + 175 O 1 6.295166 -0.295166 + 176 N 2 4.938775 0.061225 + 177 H 4 0.824468 0.175532 + 178 H 4 0.810144 0.189856 + 179 H 4 0.788498 0.211502 + 180 H 4 0.806310 0.193690 + 181 O 1 6.403264 -0.403264 + 182 N 2 4.777652 0.222348 + 183 N 2 5.090982 -0.090982 + 184 N 2 5.143985 -0.143985 + 185 N 2 5.174022 -0.174022 + 186 C 3 3.951942 0.048058 + 187 O 1 6.268771 -0.268771 + 188 N 2 4.916939 0.083061 + 189 H 4 0.821517 0.178483 + 190 H 4 0.817595 0.182405 + 191 H 4 0.790504 0.209496 + 192 H 4 0.818530 0.181470 + # Total charge 720.000000 0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Net charge + 1 O 1 6.000 6.711 -0.711 + 2 N 2 5.000 4.859 0.141 + 3 N 2 5.000 5.151 -0.151 + 4 N 2 5.000 5.136 -0.136 + 5 N 2 5.000 5.296 -0.296 + 6 C 3 4.000 3.772 0.228 + 7 O 1 6.000 6.676 -0.676 + 8 N 2 5.000 5.706 -0.706 + 9 H 4 1.000 0.445 0.555 + 10 H 4 1.000 0.386 0.614 + 11 H 4 1.000 0.439 0.561 + 12 H 4 1.000 0.423 0.577 + 13 O 1 6.000 6.698 -0.698 + 14 N 2 5.000 4.863 0.137 + 15 N 2 5.000 5.160 -0.160 + 16 N 2 5.000 5.144 -0.144 + 17 N 2 5.000 5.278 -0.278 + 18 C 3 4.000 3.775 0.225 + 19 O 1 6.000 6.688 -0.688 + 20 N 2 5.000 5.705 -0.705 + 21 H 4 1.000 0.442 0.558 + 22 H 4 1.000 0.386 0.614 + 23 H 4 1.000 0.427 0.573 + 24 H 4 1.000 0.426 0.574 + 25 O 1 6.000 6.708 -0.708 + 26 N 2 5.000 4.853 0.147 + 27 N 2 5.000 5.158 -0.158 + 28 N 2 5.000 5.144 -0.144 + 29 N 2 5.000 5.273 -0.273 + 30 C 3 4.000 3.774 0.226 + 31 O 1 6.000 6.675 -0.675 + 32 N 2 5.000 5.713 -0.713 + 33 H 4 1.000 0.444 0.556 + 34 H 4 1.000 0.392 0.608 + 35 H 4 1.000 0.433 0.567 + 36 H 4 1.000 0.421 0.579 + 37 O 1 6.000 6.708 -0.708 + 38 N 2 5.000 4.851 0.149 + 39 N 2 5.000 5.156 -0.156 + 40 N 2 5.000 5.145 -0.145 + 41 N 2 5.000 5.289 -0.289 + 42 C 3 4.000 3.777 0.223 + 43 O 1 6.000 6.675 -0.675 + 44 N 2 5.000 5.702 -0.702 + 45 H 4 1.000 0.446 0.554 + 46 H 4 1.000 0.391 0.609 + 47 H 4 1.000 0.435 0.565 + 48 H 4 1.000 0.424 0.576 + 49 O 1 6.000 6.700 -0.700 + 50 N 2 5.000 4.853 0.147 + 51 N 2 5.000 5.150 -0.150 + 52 N 2 5.000 5.159 -0.159 + 53 N 2 5.000 5.283 -0.283 + 54 C 3 4.000 3.774 0.226 + 55 O 1 6.000 6.681 -0.681 + 56 N 2 5.000 5.700 -0.700 + 57 H 4 1.000 0.443 0.557 + 58 H 4 1.000 0.393 0.607 + 59 H 4 1.000 0.430 0.570 + 60 H 4 1.000 0.425 0.575 + 61 O 1 6.000 6.698 -0.698 + 62 N 2 5.000 4.846 0.154 + 63 N 2 5.000 5.156 -0.156 + 64 N 2 5.000 5.156 -0.156 + 65 N 2 5.000 5.288 -0.288 + 66 C 3 4.000 3.780 0.220 + 67 O 1 6.000 6.677 -0.677 + 68 N 2 5.000 5.694 -0.694 + 69 H 4 1.000 0.445 0.555 + 70 H 4 1.000 0.389 0.611 + 71 H 4 1.000 0.439 0.561 + 72 H 4 1.000 0.430 0.570 + 73 O 1 6.000 6.716 -0.716 + 74 N 2 5.000 4.867 0.133 + 75 N 2 5.000 5.153 -0.153 + 76 N 2 5.000 5.143 -0.143 + 77 N 2 5.000 5.301 -0.301 + 78 C 3 4.000 3.766 0.234 + 79 O 1 6.000 6.675 -0.675 + 80 N 2 5.000 5.699 -0.699 + 81 H 4 1.000 0.444 0.556 + 82 H 4 1.000 0.392 0.608 + 83 H 4 1.000 0.431 0.569 + 84 H 4 1.000 0.432 0.568 + 85 O 1 6.000 6.710 -0.710 + 86 N 2 5.000 4.848 0.152 + 87 N 2 5.000 5.155 -0.155 + 88 N 2 5.000 5.155 -0.155 + 89 N 2 5.000 5.289 -0.289 + 90 C 3 4.000 3.779 0.221 + 91 O 1 6.000 6.672 -0.672 + 92 N 2 5.000 5.709 -0.709 + 93 H 4 1.000 0.442 0.558 + 94 H 4 1.000 0.392 0.608 + 95 H 4 1.000 0.433 0.567 + 96 H 4 1.000 0.424 0.576 + 97 O 1 6.000 6.700 -0.700 + 98 N 2 5.000 4.859 0.141 + 99 N 2 5.000 5.151 -0.151 + 100 N 2 5.000 5.159 -0.159 + 101 N 2 5.000 5.287 -0.287 + 102 C 3 4.000 3.771 0.229 + 103 O 1 6.000 6.672 -0.672 + 104 N 2 5.000 5.711 -0.711 + 105 H 4 1.000 0.441 0.559 + 106 H 4 1.000 0.394 0.606 + 107 H 4 1.000 0.429 0.571 + 108 H 4 1.000 0.425 0.575 + 109 O 1 6.000 6.693 -0.693 + 110 N 2 5.000 4.848 0.152 + 111 N 2 5.000 5.164 -0.164 + 112 N 2 5.000 5.135 -0.135 + 113 N 2 5.000 5.303 -0.303 + 114 C 3 4.000 3.787 0.213 + 115 O 1 6.000 6.674 -0.674 + 116 N 2 5.000 5.699 -0.699 + 117 H 4 1.000 0.444 0.556 + 118 H 4 1.000 0.392 0.608 + 119 H 4 1.000 0.431 0.569 + 120 H 4 1.000 0.429 0.571 + 121 O 1 6.000 6.701 -0.701 + 122 N 2 5.000 4.846 0.154 + 123 N 2 5.000 5.158 -0.158 + 124 N 2 5.000 5.148 -0.148 + 125 N 2 5.000 5.293 -0.293 + 126 C 3 4.000 3.787 0.213 + 127 O 1 6.000 6.677 -0.677 + 128 N 2 5.000 5.699 -0.699 + 129 H 4 1.000 0.446 0.554 + 130 H 4 1.000 0.393 0.607 + 131 H 4 1.000 0.433 0.567 + 132 H 4 1.000 0.424 0.576 + 133 O 1 6.000 6.695 -0.695 + 134 N 2 5.000 4.849 0.151 + 135 N 2 5.000 5.165 -0.165 + 136 N 2 5.000 5.143 -0.143 + 137 N 2 5.000 5.292 -0.292 + 138 C 3 4.000 3.783 0.217 + 139 O 1 6.000 6.686 -0.686 + 140 N 2 5.000 5.695 -0.695 + 141 H 4 1.000 0.441 0.559 + 142 H 4 1.000 0.387 0.613 + 143 H 4 1.000 0.432 0.568 + 144 H 4 1.000 0.432 0.568 + 145 O 1 6.000 6.707 -0.707 + 146 N 2 5.000 4.833 0.167 + 147 N 2 5.000 5.168 -0.168 + 148 N 2 5.000 5.155 -0.155 + 149 N 2 5.000 5.277 -0.277 + 150 C 3 4.000 3.785 0.215 + 151 O 1 6.000 6.686 -0.686 + 152 N 2 5.000 5.699 -0.699 + 153 H 4 1.000 0.433 0.567 + 154 H 4 1.000 0.389 0.611 + 155 H 4 1.000 0.432 0.568 + 156 H 4 1.000 0.426 0.574 + 157 O 1 6.000 6.700 -0.700 + 158 N 2 5.000 4.859 0.141 + 159 N 2 5.000 5.158 -0.158 + 160 N 2 5.000 5.153 -0.153 + 161 N 2 5.000 5.281 -0.281 + 162 C 3 4.000 3.778 0.222 + 163 O 1 6.000 6.672 -0.672 + 164 N 2 5.000 5.707 -0.707 + 165 H 4 1.000 0.444 0.556 + 166 H 4 1.000 0.393 0.607 + 167 H 4 1.000 0.433 0.567 + 168 H 4 1.000 0.423 0.577 + 169 O 1 6.000 6.704 -0.704 + 170 N 2 5.000 4.856 0.144 + 171 N 2 5.000 5.173 -0.173 + 172 N 2 5.000 5.139 -0.139 + 173 N 2 5.000 5.274 -0.274 + 174 C 3 4.000 3.782 0.218 + 175 O 1 6.000 6.682 -0.682 + 176 N 2 5.000 5.707 -0.707 + 177 H 4 1.000 0.447 0.553 + 178 H 4 1.000 0.385 0.615 + 179 H 4 1.000 0.436 0.564 + 180 H 4 1.000 0.422 0.578 + 181 O 1 6.000 6.709 -0.709 + 182 N 2 5.000 4.838 0.162 + 183 N 2 5.000 5.161 -0.161 + 184 N 2 5.000 5.154 -0.154 + 185 N 2 5.000 5.284 -0.284 + 186 C 3 4.000 3.783 0.217 + 187 O 1 6.000 6.677 -0.677 + 188 N 2 5.000 5.695 -0.695 + 189 H 4 1.000 0.446 0.554 + 190 H 4 1.000 0.391 0.609 + 191 H 4 1.000 0.436 0.564 + 192 H 4 1.000 0.428 0.572 + + Total Charge -0.000 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1435.572982185222600 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O -0.00647917 0.00067898 -0.00450321 + 2 2 N -0.00544214 0.00153383 -0.02069956 + 3 2 N -0.00521256 -0.00572662 -0.02649916 + 4 2 N 0.01726330 0.01756962 0.01864930 + 5 2 N -0.00314691 -0.00073113 0.01116899 + 6 3 C -0.00739600 -0.01318477 0.01407584 + 7 1 O -0.03418509 0.00495666 0.01576997 + 8 2 N 0.06019916 0.04063455 -0.06563976 + 9 4 H 0.02243681 -0.04920933 0.02639646 + 10 4 H 0.02431746 -0.01859798 -0.00496257 + 11 4 H -0.02526747 0.03208412 0.05934252 + 12 4 H -0.04571740 -0.01308837 -0.02655100 + 13 1 O -0.00567310 0.00026228 0.00245934 + 14 2 N 0.00691559 -0.00858171 0.00017707 + 15 2 N -0.00518222 -0.00005111 0.01480291 + 16 2 N 0.01025874 -0.00452860 -0.00661511 + 17 2 N -0.00898682 0.00662657 -0.03195524 + 18 3 C 0.00447123 -0.00119925 0.01991947 + 19 1 O 0.02860715 0.03957462 0.00414505 + 20 2 N -0.03015386 0.00948494 0.03417073 + 21 4 H -0.02059576 -0.05321256 -0.01035699 + 22 4 H -0.02900095 -0.03174974 -0.01027685 + 23 4 H 0.01869667 0.05158442 -0.05477439 + 24 4 H 0.03352391 -0.01708270 0.03240395 + 25 1 O 0.00792069 -0.00525934 0.00489139 + 26 2 N 0.01243429 0.00607673 0.01455055 + 27 2 N -0.00482562 -0.00417786 0.00875678 + 28 2 N 0.01631963 0.01064197 -0.00476623 + 29 2 N -0.01509955 -0.01050321 -0.02230152 + 30 3 C -0.00420312 0.00519766 0.00939715 + 31 1 O 0.01346990 -0.02982319 0.00206549 + 32 2 N -0.05020354 0.00009080 0.03892975 + 33 4 H -0.01364549 0.04334990 -0.01581663 + 34 4 H -0.01837071 0.01592097 -0.00351193 + 35 4 H 0.02525473 -0.04313637 -0.05523736 + 36 4 H 0.04239068 0.01103726 0.02506833 + 37 1 O 0.00070121 0.01041922 -0.00205075 + 38 2 N -0.00418969 0.00822761 -0.00553952 + 39 2 N -0.00033073 0.00397489 -0.00148083 + 40 2 N -0.00681611 -0.00127110 -0.00072202 + 41 2 N 0.00914817 0.00230243 -0.00913634 + 42 3 C -0.00089357 -0.00478506 0.01256631 + 43 1 O -0.04394756 -0.01293355 0.01870002 + 44 2 N 0.05993815 -0.04103146 -0.05419733 + 45 4 H 0.03325841 0.05137901 0.01475214 + 46 4 H 0.01933721 0.03114395 -0.00094980 + 47 4 H -0.02752494 -0.04258895 0.05478755 + 48 4 H -0.03989587 0.01565371 -0.03572439 + 49 1 O 0.00001013 -0.00700676 -0.01954018 + 50 2 N -0.00615261 -0.00090964 0.00654158 + 51 2 N 0.01595196 0.01032245 0.01347850 + 52 2 N 0.01133315 0.00948062 -0.00625565 + 53 2 N -0.01954122 -0.01642316 0.01690778 + 54 3 C -0.02070663 -0.00861967 -0.02004986 + 55 1 O -0.02651178 0.01775448 0.00743992 + 56 2 N 0.05396927 0.02200945 -0.03177618 + 57 4 H 0.02757042 -0.05195617 0.00981842 + 58 4 H 0.02098360 -0.02164976 0.00088219 + 59 4 H -0.02657680 0.04297907 0.05482962 + 60 4 H -0.04007019 -0.00595934 -0.03644133 + 61 1 O 0.00205193 -0.00513339 0.04056966 + 62 2 N -0.01461988 0.01248775 -0.04434201 + 63 2 N 0.01954453 -0.01382885 0.00694800 + 64 2 N 0.00148723 -0.00212920 -0.01622491 + 65 2 N 0.01264214 -0.00405566 -0.01570307 + 66 3 C -0.02949079 0.01448438 0.04019732 + 67 1 O 0.04479536 0.01683350 -0.02090966 + 68 2 N -0.07419202 0.00878108 0.05741003 + 69 4 H -0.02999111 -0.03916196 -0.01785770 + 70 4 H -0.01545917 -0.03301913 0.00267021 + 71 4 H 0.03005171 0.04432169 -0.05118369 + 72 4 H 0.04517040 0.00351147 0.03339250 + 73 1 O 0.00961657 0.00244205 -0.01718376 + 74 2 N 0.00616084 0.00180342 0.03154234 + 75 2 N 0.00135065 0.00613442 0.02295454 + 76 2 N -0.01546429 -0.01675460 -0.00031571 + 77 2 N 0.00063498 0.00562364 -0.04545258 + 78 3 C 0.01823795 0.00724452 0.01795355 + 79 1 O 0.03593124 -0.01070667 -0.01155619 + 80 2 N -0.06357125 -0.03063521 0.04066049 + 81 4 H -0.01709344 0.05236606 -0.00759696 + 82 4 H -0.02067957 0.02306407 -0.00656792 + 83 4 H 0.02506831 -0.05132326 -0.05030431 + 84 4 H 0.03382696 0.02038396 0.03033708 + 85 1 O -0.01137263 0.00223917 -0.00665272 + 86 2 N -0.00157850 0.00698776 -0.01453929 + 87 2 N -0.00184701 0.00688916 0.00539061 + 88 2 N -0.00459789 0.00014150 -0.00945674 + 89 2 N 0.00417253 -0.00105799 0.01931480 + 90 3 C 0.02387248 -0.01729731 -0.00685190 + 91 1 O -0.02543527 -0.02908238 -0.00349544 + 92 2 N 0.05596121 -0.01353510 -0.04757701 + 93 4 H 0.01512481 0.04678301 0.02341261 + 94 4 H 0.01915366 0.02455774 0.00790635 + 95 4 H -0.02334229 -0.04472519 0.05579609 + 96 4 H -0.03709894 0.01713826 -0.03187689 + 97 1 O 0.01113038 0.00586926 -0.00972352 + 98 2 N -0.02052530 -0.00437008 0.00909900 + 99 2 N 0.00471402 0.00572234 0.00754419 + 100 2 N 0.00700335 0.00139323 0.00511561 + 101 2 N -0.03746570 -0.01944770 0.01713294 + 102 3 C 0.03999280 0.01612055 -0.03346256 + 103 1 O -0.02929550 0.03841866 0.00991773 + 104 2 N 0.07441711 0.01058025 -0.03417273 + 105 4 H 0.01878093 -0.04972611 0.00911081 + 106 4 H 0.01700245 -0.02931332 -0.00218989 + 107 4 H -0.03228966 0.05142906 0.05207731 + 108 4 H -0.04442973 -0.01647212 -0.03209172 + 109 1 O 0.01614346 -0.00489638 0.01482391 + 110 2 N -0.01451125 0.00934263 -0.03043325 + 111 2 N 0.04030419 -0.02823357 0.03349389 + 112 2 N -0.01923839 0.00868444 0.00131257 + 113 2 N -0.00833755 0.01288312 -0.00183449 + 114 3 C -0.01488701 0.00397297 -0.01075024 + 115 1 O 0.03810894 0.02023806 -0.01029247 + 116 2 N -0.06411263 0.03043981 0.04345292 + 117 4 H -0.02022167 -0.04765308 -0.01568573 + 118 4 H -0.02107480 -0.02235291 -0.00446751 + 119 4 H 0.02438596 0.04650732 -0.05339712 + 120 4 H 0.03660486 -0.02290651 0.03776943 + 121 1 O 0.00495698 -0.00148743 0.03011433 + 122 2 N -0.01909059 -0.01307618 -0.03800974 + 123 2 N 0.02710970 0.02132556 0.02836469 + 124 2 N -0.00948395 -0.01070374 -0.01491142 + 125 2 N -0.01059176 -0.00226068 0.02005719 + 126 3 C 0.00709289 0.00426531 -0.01665692 + 127 1 O 0.03123506 -0.02256005 -0.01464394 + 128 2 N -0.05116919 -0.01501969 0.04949233 + 129 4 H -0.03547892 0.04359277 -0.00625501 + 130 4 H -0.02149540 0.02732778 -0.00891373 + 131 4 H 0.02796127 -0.04649832 -0.05042270 + 132 4 H 0.04484310 0.01171362 0.02270880 + 133 1 O 0.00337840 0.00762544 -0.00899173 + 134 2 N -0.00471746 -0.00390386 0.00363671 + 135 2 N 0.00043444 0.00649513 0.00653819 + 136 2 N -0.00780465 0.00173480 0.00377450 + 137 2 N -0.00030485 0.00253761 -0.02654445 + 138 3 C 0.01900877 -0.01080545 0.01779778 + 139 1 O -0.04232653 -0.02079383 0.00983654 + 140 2 N 0.04361122 -0.02447402 -0.03992308 + 141 4 H 0.02976430 0.05173994 0.01473842 + 142 4 H 0.02744952 0.02751400 0.00446580 + 143 4 H -0.02443934 -0.04626061 0.05126163 + 144 4 H -0.03311499 0.01506788 -0.03323129 + 145 1 O -0.00144974 0.00629627 -0.02818299 + 146 2 N 0.00068978 0.00531080 0.00200869 + 147 2 N -0.02844766 -0.02264553 0.02065495 + 148 2 N -0.01777446 -0.01304677 -0.01143415 + 149 2 N 0.01100670 0.00577044 -0.00037655 + 150 3 C 0.04800274 0.03472422 0.00746499 + 151 1 O -0.03909628 0.02305333 0.01207997 + 152 2 N 0.06477435 0.01825650 -0.05186108 + 153 4 H 0.02124961 -0.05623603 0.02023681 + 154 4 H 0.02631948 -0.02049118 0.00190207 + 155 4 H -0.02616766 0.05255216 0.05322548 + 156 4 H -0.04264533 -0.00812534 -0.03016407 + 157 1 O -0.01050264 -0.00372512 0.01317063 + 158 2 N 0.01053146 -0.00907392 -0.02551385 + 159 2 N -0.00015984 0.00015076 0.01642502 + 160 2 N 0.00596334 -0.00389559 -0.01910148 + 161 2 N 0.00335520 -0.00201662 0.00419938 + 162 3 C -0.01268924 0.01468921 0.02474231 + 163 1 O 0.02353080 0.02015720 -0.01105002 + 164 2 N -0.06404963 0.01290469 0.04637405 + 165 4 H -0.02018459 -0.04987401 -0.00733812 + 166 4 H -0.01552836 -0.02394452 -0.00336193 + 167 4 H 0.02698694 0.04966465 -0.04637299 + 168 4 H 0.04646512 -0.01270377 0.01747263 + 169 1 O 0.00088598 0.00438213 0.02341939 + 170 2 N 0.01473538 0.01328915 -0.01949984 + 171 2 N -0.00918205 -0.00710264 0.01644083 + 172 2 N 0.02958417 0.02200893 -0.00243697 + 173 2 N -0.02703971 -0.01545438 -0.01737639 + 174 3 C -0.02457722 -0.02357311 0.01389617 + 175 1 O 0.03415734 -0.02774739 -0.01202077 + 176 2 N -0.05779264 -0.02134030 0.04051389 + 177 4 H -0.01840695 0.04614918 -0.01178576 + 178 4 H -0.02904740 0.02636757 -0.00082714 + 179 4 H 0.02481819 -0.04473703 -0.05377537 + 180 4 H 0.04160231 0.01673871 0.02956120 + 181 1 O -0.00781456 0.00839264 -0.00521510 + 182 2 N 0.03678410 -0.02340513 -0.00479265 + 183 2 N -0.05344802 0.03568139 0.01311382 + 184 2 N -0.00152712 0.00749612 -0.00678664 + 185 2 N 0.00174828 -0.00835270 0.00709472 + 186 3 C 0.02390121 -0.01674558 -0.01904865 + 187 1 O -0.05243398 -0.01402495 0.01899802 + 188 2 N 0.06055492 -0.01950656 -0.06209175 + 189 4 H 0.02785429 0.04784427 0.01081842 + 190 4 H 0.01873701 0.02988436 0.01811545 + 191 4 H -0.01394691 -0.05183528 0.04456387 + 192 4 H -0.03866585 0.01317628 -0.02462754 + SUM OF ATOMIC FORCES 0.01444602 0.04441043 -0.00159593 0.04672816 + + Centre of mass motion (COM): x = 0.0000003152 + y = 0.0000008727 + z = 0.0000000207 + + ******************************************************************************* + ENSEMBLE TYPE = NPT_F + STEP NUMBER = 7 + TIME [fs] = 3.500000 + CONSERVED QUANTITY [hartree] = -0.142313323117E+04 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 8.51 19.30 + ENERGY DRIFT PER ATOM [K] = -0.328212451601E+02 -0.432129907833E+02 + POTENTIAL ENERGY[hartree] = -0.143557298219E+04 -0.143574051052E+04 + KINETIC ENERGY [hartree] = 0.932162631060E+00 0.109180325336E+01 + TEMPERATURE [K] = 1027.411 1203.364 + PRESSURE [bar] = -0.308628032002E+05 0.586213088171E+05 + BAROSTAT TEMP[K] = 0.490324766420E+03 0.304527628862E+03 + VOLUME[bohr^3] = 0.112773749113E+05 0.112798991160E+05 + CELL LNTHS[bohr] = 0.2055670E+02 0.2221130E+02 0.2479694E+02 + AVE. CELL LNTHS[bohr] = 0.2056046E+02 0.2221055E+02 0.2479844E+02 + CELL ANGLS[deg] = 0.9003494E+02 0.9509188E+02 0.9001675E+02 + AVE. CELL ANGLS[deg] = 0.9001997E+02 0.9508303E+02 0.9000948E+02 + ******************************************************************************* + + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 777914 cutoff [a.u.] 150.00 + count for grid 2: 351287 cutoff [a.u.] 50.00 + count for grid 3: 224284 cutoff [a.u.] 16.67 + count for grid 4: 98414 cutoff [a.u.] 5.56 + total gridlevel count : 1451899 + + PW_GRID| Information for grid number 33 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 150.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -60 59 Points: 120 + PW_GRID| Bounds 2 -62 62 Points: 125 + PW_GRID| Bounds 3 -72 71 Points: 144 + PW_GRID| Volume element (a.u.^3) 0.5220E-02 Volume (a.u.^3) 11275.1125 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 60000.0 60000 60000 + PW_GRID| G-Rays 500.0 500 500 + PW_GRID| Real Space Points 60000.0 72000 54000 + + PW_GRID| Information for grid number 34 + PW_GRID| Number of the reference grid 33 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 50.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -36 35 Points: 72 + PW_GRID| Bounds 2 -36 35 Points: 72 + PW_GRID| Bounds 3 -40 39 Points: 80 + PW_GRID| Volume element (a.u.^3) 0.2719E-01 Volume (a.u.^3) 11275.1125 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 11520.0 11592 11448 + PW_GRID| G-Rays 160.0 161 159 + PW_GRID| Real Space Points 11520.0 11520 11520 + + PW_GRID| Information for grid number 35 + PW_GRID| Number of the reference grid 33 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 16.7 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -20 19 Points: 40 + PW_GRID| Bounds 2 -22 22 Points: 45 + PW_GRID| Bounds 3 -22 22 Points: 45 + PW_GRID| Volume element (a.u.^3) 0.1392 Volume (a.u.^3) 11275.1125 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 2250.0 2320 2200 + PW_GRID| G-Rays 56.2 58 55 + PW_GRID| Real Space Points 2250.0 4050 2025 + + PW_GRID| Information for grid number 36 + PW_GRID| Number of the reference grid 33 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 6 6 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 5.6 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -12 11 Points: 24 + PW_GRID| Bounds 2 -12 11 Points: 24 + PW_GRID| Bounds 3 -13 13 Points: 27 + PW_GRID| Volume element (a.u.^3) 0.7250 Volume (a.u.^3) 11275.1125 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 432.0 456 384 + PW_GRID| G-Rays 18.0 19 16 + PW_GRID| Real Space Points 432.0 432 432 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 33 + RS_GRID| Bounds 1 -60 59 Points: 120 + RS_GRID| Bounds 2 -62 62 Points: 125 + RS_GRID| Bounds 3 -72 71 Points: 144 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 23 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 23 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 66.8 67 66 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 70.0 70 70 + + RS_GRID| Information for grid number 34 + RS_GRID| Bounds 1 -36 35 Points: 72 + RS_GRID| Bounds 2 -36 35 Points: 72 + RS_GRID| Bounds 3 -40 39 Points: 80 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 35 + RS_GRID| Bounds 1 -20 19 Points: 40 + RS_GRID| Bounds 2 -22 22 Points: 45 + RS_GRID| Bounds 3 -22 22 Points: 45 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 36 + RS_GRID| Bounds 1 -12 11 Points: 24 + RS_GRID| Bounds 2 -12 11 Points: 24 + RS_GRID| Bounds 3 -13 13 Points: 27 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + Number of electrons: 720 + Number of occupied orbitals: 360 + Number of molecular orbitals: 360 + + Number of orbital functions: 1984 + Number of independent orbital functions: 1984 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_ALL : diagonalization, state selective + Precond_solver : DEFAULT + stepsize : 0.15000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.15E+00 1.0 0.00004139 -1435.3129095127 -1.44E+03 + 2 OT DIIS 0.15E+00 1.1 0.00002248 -1435.3130115445 -1.02E-04 + 3 OT DIIS 0.15E+00 1.1 0.00001515 -1435.3130291891 -1.76E-05 + 4 OT DIIS 0.15E+00 1.2 0.00001078 -1435.3130357415 -6.55E-06 + 5 OT DIIS 0.15E+00 1.2 0.00000227 -1435.3130377845 -2.04E-06 + + *** SCF run converged in 5 steps *** + + + Electronic density on regular grids: -719.9999997968 0.0000002032 + Core density on regular grids: 719.9999999716 -0.0000000284 + Total charge density on r-space grids: 0.0000001748 + Total charge density g-space grids: 0.0000001748 + + Overlap energy of the core charge distribution: 0.00000358616479 + Self energy of the core charge distribution: -3620.51859390348045 + Core Hamiltonian energy: 1053.58998886701465 + Hartree energy: 1494.42528519888242 + Exchange-correlation energy: -362.25074325899135 + Dispersion energy: -0.55897827407963 + + Total energy: -1435.31303778448955 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 O 1 6.387345 -0.387345 + 2 N 2 4.809495 0.190505 + 3 N 2 5.074219 -0.074219 + 4 N 2 5.111032 -0.111032 + 5 N 2 5.186785 -0.186785 + 6 C 3 3.939447 0.060553 + 7 O 1 6.297108 -0.297108 + 8 N 2 5.014860 -0.014860 + 9 H 4 0.813828 0.186172 + 10 H 4 0.813901 0.186099 + 11 H 4 0.777694 0.222306 + 12 H 4 0.799281 0.200719 + 13 O 1 6.375991 -0.375991 + 14 N 2 4.819243 0.180757 + 15 N 2 5.097263 -0.097263 + 16 N 2 5.118094 -0.118094 + 17 N 2 5.156964 -0.156964 + 18 C 3 3.942346 0.057654 + 19 O 1 6.325079 -0.325079 + 20 N 2 4.996078 0.003922 + 21 H 4 0.808286 0.191714 + 22 H 4 0.802925 0.197075 + 23 H 4 0.763252 0.236748 + 24 H 4 0.805828 0.194172 + 25 O 1 6.390276 -0.390276 + 26 N 2 4.803524 0.196476 + 27 N 2 5.095990 -0.095990 + 28 N 2 5.113051 -0.113051 + 29 N 2 5.150361 -0.150361 + 30 C 3 3.946374 0.053626 + 31 O 1 6.292993 -0.292993 + 32 N 2 4.994647 0.005353 + 33 H 4 0.812893 0.187107 + 34 H 4 0.812584 0.187416 + 35 H 4 0.769572 0.230428 + 36 H 4 0.795942 0.204058 + 37 O 1 6.391083 -0.391083 + 38 N 2 4.800667 0.199333 + 39 N 2 5.096899 -0.096899 + 40 N 2 5.115970 -0.115970 + 41 N 2 5.167543 -0.167543 + 42 C 3 3.946510 0.053490 + 43 O 1 6.281867 -0.281867 + 44 N 2 5.019229 -0.019229 + 45 H 4 0.807600 0.192400 + 46 H 4 0.810205 0.189795 + 47 H 4 0.771956 0.228044 + 48 H 4 0.797877 0.202123 + 49 O 1 6.376157 -0.376157 + 50 N 2 4.803216 0.196784 + 51 N 2 5.088004 -0.088004 + 52 N 2 5.139382 -0.139382 + 53 N 2 5.165468 -0.165468 + 54 C 3 3.941798 0.058202 + 55 O 1 6.285390 -0.285390 + 56 N 2 5.000877 -0.000877 + 57 H 4 0.806720 0.193280 + 58 H 4 0.812635 0.187365 + 59 H 4 0.767215 0.232785 + 60 H 4 0.793328 0.206672 + 61 O 1 6.357318 -0.357318 + 62 N 2 4.796012 0.203988 + 63 N 2 5.092045 -0.092045 + 64 N 2 5.139791 -0.139791 + 65 N 2 5.175962 -0.175962 + 66 C 3 3.947195 0.052805 + 67 O 1 6.290131 -0.290131 + 68 N 2 4.990475 0.009525 + 69 H 4 0.813275 0.186725 + 70 H 4 0.811648 0.188352 + 71 H 4 0.774713 0.225287 + 72 H 4 0.804896 0.195104 + 73 O 1 6.407315 -0.407315 + 74 N 2 4.818802 0.181198 + 75 N 2 5.074485 -0.074485 + 76 N 2 5.116691 -0.116691 + 77 N 2 5.185410 -0.185410 + 78 C 3 3.926500 0.073500 + 79 O 1 6.282614 -0.282614 + 80 N 2 4.990793 0.009207 + 81 H 4 0.811842 0.188158 + 82 H 4 0.816216 0.183784 + 83 H 4 0.767666 0.232334 + 84 H 4 0.805748 0.194252 + 85 O 1 6.403557 -0.403557 + 86 N 2 4.801164 0.198836 + 87 N 2 5.097757 -0.097757 + 88 N 2 5.131726 -0.131726 + 89 N 2 5.169563 -0.169563 + 90 C 3 3.940602 0.059398 + 91 O 1 6.286593 -0.286593 + 92 N 2 4.996976 0.003024 + 93 H 4 0.811565 0.188435 + 94 H 4 0.813215 0.186785 + 95 H 4 0.770737 0.229263 + 96 H 4 0.799547 0.200453 + 97 O 1 6.385947 -0.385947 + 98 N 2 4.804927 0.195073 + 99 N 2 5.084539 -0.084539 + 100 N 2 5.140570 -0.140570 + 101 N 2 5.170559 -0.170559 + 102 C 3 3.939205 0.060795 + 103 O 1 6.284114 -0.284114 + 104 N 2 5.016897 -0.016897 + 105 H 4 0.809626 0.190374 + 106 H 4 0.809730 0.190270 + 107 H 4 0.760972 0.239028 + 108 H 4 0.792971 0.207029 + 109 O 1 6.373771 -0.373771 + 110 N 2 4.802400 0.197600 + 111 N 2 5.091893 -0.091893 + 112 N 2 5.113092 -0.113092 + 113 N 2 5.190558 -0.190558 + 114 C 3 3.953679 0.046321 + 115 O 1 6.277666 -0.277666 + 116 N 2 4.997669 0.002331 + 117 H 4 0.812480 0.187520 + 118 H 4 0.810859 0.189141 + 119 H 4 0.767118 0.232882 + 120 H 4 0.795804 0.204196 + 121 O 1 6.363924 -0.363924 + 122 N 2 4.800263 0.199737 + 123 N 2 5.085423 -0.085423 + 124 N 2 5.119450 -0.119450 + 125 N 2 5.187841 -0.187841 + 126 C 3 3.954213 0.045787 + 127 O 1 6.284998 -0.284998 + 128 N 2 4.990604 0.009396 + 129 H 4 0.812534 0.187466 + 130 H 4 0.813266 0.186734 + 131 H 4 0.767932 0.232068 + 132 H 4 0.800121 0.199879 + 133 O 1 6.382966 -0.382966 + 134 N 2 4.795542 0.204458 + 135 N 2 5.104096 -0.104096 + 136 N 2 5.114265 -0.114265 + 137 N 2 5.172461 -0.172461 + 138 C 3 3.952485 0.047515 + 139 O 1 6.308273 -0.308273 + 140 N 2 4.985937 0.014063 + 141 H 4 0.808428 0.191572 + 142 H 4 0.802527 0.197473 + 143 H 4 0.771125 0.228875 + 144 H 4 0.805451 0.194549 + 145 O 1 6.377932 -0.377932 + 146 N 2 4.772193 0.227807 + 147 N 2 5.116698 -0.116698 + 148 N 2 5.133572 -0.133572 + 149 N 2 5.153563 -0.153563 + 150 C 3 3.954482 0.045518 + 151 O 1 6.290865 -0.290865 + 152 N 2 5.021256 -0.021256 + 153 H 4 0.795950 0.204050 + 154 H 4 0.810138 0.189862 + 155 H 4 0.765677 0.234323 + 156 H 4 0.801797 0.198203 + 157 O 1 6.379427 -0.379427 + 158 N 2 4.815033 0.184967 + 159 N 2 5.090093 -0.090093 + 160 N 2 5.120399 -0.120399 + 161 N 2 5.169541 -0.169541 + 162 C 3 3.949810 0.050190 + 163 O 1 6.283711 -0.283711 + 164 N 2 4.998966 0.001034 + 165 H 4 0.813291 0.186709 + 166 H 4 0.823433 0.176567 + 167 H 4 0.771635 0.228365 + 168 H 4 0.803034 0.196966 + 169 O 1 6.375649 -0.375649 + 170 N 2 4.824238 0.175762 + 171 N 2 5.120189 -0.120189 + 172 N 2 5.102943 -0.102943 + 173 N 2 5.152686 -0.152686 + 174 C 3 3.948741 0.051259 + 175 O 1 6.307661 -0.307661 + 176 N 2 4.999460 0.000540 + 177 H 4 0.813745 0.186255 + 178 H 4 0.802430 0.197570 + 179 H 4 0.775202 0.224798 + 180 H 4 0.795862 0.204138 + 181 O 1 6.388013 -0.388013 + 182 N 2 4.771158 0.228842 + 183 N 2 5.087258 -0.087258 + 184 N 2 5.142907 -0.142907 + 185 N 2 5.167175 -0.167175 + 186 C 3 3.952006 0.047994 + 187 O 1 6.282302 -0.282302 + 188 N 2 4.982603 0.017397 + 189 H 4 0.813193 0.186807 + 190 H 4 0.807437 0.192563 + 191 H 4 0.775551 0.224449 + 192 H 4 0.805230 0.194770 + # Total charge 720.000000 0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Net charge + 1 O 1 6.000 6.714 -0.714 + 2 N 2 5.000 4.861 0.139 + 3 N 2 5.000 5.149 -0.149 + 4 N 2 5.000 5.133 -0.133 + 5 N 2 5.000 5.296 -0.296 + 6 C 3 4.000 3.770 0.230 + 7 O 1 6.000 6.685 -0.685 + 8 N 2 5.000 5.712 -0.712 + 9 H 4 1.000 0.444 0.556 + 10 H 4 1.000 0.382 0.618 + 11 H 4 1.000 0.436 0.564 + 12 H 4 1.000 0.418 0.582 + 13 O 1 6.000 6.700 -0.700 + 14 N 2 5.000 4.866 0.134 + 15 N 2 5.000 5.159 -0.159 + 16 N 2 5.000 5.142 -0.142 + 17 N 2 5.000 5.275 -0.275 + 18 C 3 4.000 3.773 0.227 + 19 O 1 6.000 6.698 -0.698 + 20 N 2 5.000 5.712 -0.712 + 21 H 4 1.000 0.440 0.560 + 22 H 4 1.000 0.382 0.618 + 23 H 4 1.000 0.424 0.576 + 24 H 4 1.000 0.419 0.581 + 25 O 1 6.000 6.711 -0.711 + 26 N 2 5.000 4.854 0.146 + 27 N 2 5.000 5.156 -0.156 + 28 N 2 5.000 5.141 -0.141 + 29 N 2 5.000 5.271 -0.271 + 30 C 3 4.000 3.772 0.228 + 31 O 1 6.000 6.687 -0.687 + 32 N 2 5.000 5.722 -0.722 + 33 H 4 1.000 0.440 0.560 + 34 H 4 1.000 0.386 0.614 + 35 H 4 1.000 0.429 0.571 + 36 H 4 1.000 0.416 0.584 + 37 O 1 6.000 6.712 -0.712 + 38 N 2 5.000 4.852 0.148 + 39 N 2 5.000 5.155 -0.155 + 40 N 2 5.000 5.143 -0.143 + 41 N 2 5.000 5.288 -0.288 + 42 C 3 4.000 3.775 0.225 + 43 O 1 6.000 6.682 -0.682 + 44 N 2 5.000 5.707 -0.707 + 45 H 4 1.000 0.446 0.554 + 46 H 4 1.000 0.387 0.613 + 47 H 4 1.000 0.431 0.569 + 48 H 4 1.000 0.420 0.580 + 49 O 1 6.000 6.703 -0.703 + 50 N 2 5.000 4.854 0.146 + 51 N 2 5.000 5.149 -0.149 + 52 N 2 5.000 5.159 -0.159 + 53 N 2 5.000 5.281 -0.281 + 54 C 3 4.000 3.772 0.228 + 55 O 1 6.000 6.690 -0.690 + 56 N 2 5.000 5.706 -0.706 + 57 H 4 1.000 0.442 0.558 + 58 H 4 1.000 0.388 0.612 + 59 H 4 1.000 0.426 0.574 + 60 H 4 1.000 0.420 0.580 + 61 O 1 6.000 6.700 -0.700 + 62 N 2 5.000 4.846 0.154 + 63 N 2 5.000 5.156 -0.156 + 64 N 2 5.000 5.155 -0.155 + 65 N 2 5.000 5.288 -0.288 + 66 C 3 4.000 3.779 0.221 + 67 O 1 6.000 6.685 -0.685 + 68 N 2 5.000 5.700 -0.700 + 69 H 4 1.000 0.442 0.558 + 70 H 4 1.000 0.385 0.615 + 71 H 4 1.000 0.436 0.564 + 72 H 4 1.000 0.425 0.575 + 73 O 1 6.000 6.721 -0.721 + 74 N 2 5.000 4.869 0.131 + 75 N 2 5.000 5.152 -0.152 + 76 N 2 5.000 5.141 -0.141 + 77 N 2 5.000 5.301 -0.301 + 78 C 3 4.000 3.763 0.237 + 79 O 1 6.000 6.684 -0.684 + 80 N 2 5.000 5.706 -0.706 + 81 H 4 1.000 0.442 0.558 + 82 H 4 1.000 0.387 0.613 + 83 H 4 1.000 0.427 0.573 + 84 H 4 1.000 0.427 0.573 + 85 O 1 6.000 6.714 -0.714 + 86 N 2 5.000 4.849 0.151 + 87 N 2 5.000 5.154 -0.154 + 88 N 2 5.000 5.154 -0.154 + 89 N 2 5.000 5.288 -0.288 + 90 C 3 4.000 3.778 0.222 + 91 O 1 6.000 6.683 -0.683 + 92 N 2 5.000 5.716 -0.716 + 93 H 4 1.000 0.439 0.561 + 94 H 4 1.000 0.387 0.613 + 95 H 4 1.000 0.430 0.570 + 96 H 4 1.000 0.419 0.581 + 97 O 1 6.000 6.703 -0.703 + 98 N 2 5.000 4.861 0.139 + 99 N 2 5.000 5.150 -0.150 + 100 N 2 5.000 5.158 -0.158 + 101 N 2 5.000 5.286 -0.286 + 102 C 3 4.000 3.769 0.231 + 103 O 1 6.000 6.681 -0.681 + 104 N 2 5.000 5.716 -0.716 + 105 H 4 1.000 0.438 0.562 + 106 H 4 1.000 0.390 0.610 + 107 H 4 1.000 0.427 0.573 + 108 H 4 1.000 0.421 0.579 + 109 O 1 6.000 6.694 -0.694 + 110 N 2 5.000 4.849 0.151 + 111 N 2 5.000 5.164 -0.164 + 112 N 2 5.000 5.132 -0.132 + 113 N 2 5.000 5.304 -0.304 + 114 C 3 4.000 3.786 0.214 + 115 O 1 6.000 6.684 -0.684 + 116 N 2 5.000 5.704 -0.704 + 117 H 4 1.000 0.442 0.558 + 118 H 4 1.000 0.388 0.612 + 119 H 4 1.000 0.427 0.573 + 120 H 4 1.000 0.426 0.574 + 121 O 1 6.000 6.704 -0.704 + 122 N 2 5.000 4.846 0.154 + 123 N 2 5.000 5.157 -0.157 + 124 N 2 5.000 5.146 -0.146 + 125 N 2 5.000 5.293 -0.293 + 126 C 3 4.000 3.787 0.213 + 127 O 1 6.000 6.687 -0.687 + 128 N 2 5.000 5.705 -0.705 + 129 H 4 1.000 0.444 0.556 + 130 H 4 1.000 0.388 0.612 + 131 H 4 1.000 0.430 0.570 + 132 H 4 1.000 0.419 0.581 + 133 O 1 6.000 6.698 -0.698 + 134 N 2 5.000 4.849 0.151 + 135 N 2 5.000 5.165 -0.165 + 136 N 2 5.000 5.142 -0.142 + 137 N 2 5.000 5.291 -0.291 + 138 C 3 4.000 3.783 0.217 + 139 O 1 6.000 6.696 -0.696 + 140 N 2 5.000 5.701 -0.701 + 141 H 4 1.000 0.440 0.560 + 142 H 4 1.000 0.384 0.616 + 143 H 4 1.000 0.428 0.572 + 144 H 4 1.000 0.426 0.574 + 145 O 1 6.000 6.710 -0.710 + 146 N 2 5.000 4.832 0.168 + 147 N 2 5.000 5.169 -0.169 + 148 N 2 5.000 5.155 -0.155 + 149 N 2 5.000 5.274 -0.274 + 150 C 3 4.000 3.784 0.216 + 151 O 1 6.000 6.696 -0.696 + 152 N 2 5.000 5.704 -0.704 + 153 H 4 1.000 0.431 0.569 + 154 H 4 1.000 0.385 0.615 + 155 H 4 1.000 0.429 0.571 + 156 H 4 1.000 0.421 0.579 + 157 O 1 6.000 6.703 -0.703 + 158 N 2 5.000 4.861 0.139 + 159 N 2 5.000 5.157 -0.157 + 160 N 2 5.000 5.152 -0.152 + 161 N 2 5.000 5.278 -0.278 + 162 C 3 4.000 3.777 0.223 + 163 O 1 6.000 6.683 -0.683 + 164 N 2 5.000 5.715 -0.715 + 165 H 4 1.000 0.442 0.558 + 166 H 4 1.000 0.388 0.612 + 167 H 4 1.000 0.429 0.571 + 168 H 4 1.000 0.417 0.583 + 169 O 1 6.000 6.707 -0.707 + 170 N 2 5.000 4.858 0.142 + 171 N 2 5.000 5.173 -0.173 + 172 N 2 5.000 5.136 -0.136 + 173 N 2 5.000 5.272 -0.272 + 174 C 3 4.000 3.781 0.219 + 175 O 1 6.000 6.691 -0.691 + 176 N 2 5.000 5.714 -0.714 + 177 H 4 1.000 0.444 0.556 + 178 H 4 1.000 0.382 0.618 + 179 H 4 1.000 0.433 0.567 + 180 H 4 1.000 0.417 0.583 + 181 O 1 6.000 6.712 -0.712 + 182 N 2 5.000 4.838 0.162 + 183 N 2 5.000 5.160 -0.160 + 184 N 2 5.000 5.154 -0.154 + 185 N 2 5.000 5.283 -0.283 + 186 C 3 4.000 3.782 0.218 + 187 O 1 6.000 6.686 -0.686 + 188 N 2 5.000 5.702 -0.702 + 189 H 4 1.000 0.444 0.556 + 190 H 4 1.000 0.386 0.614 + 191 H 4 1.000 0.432 0.568 + 192 H 4 1.000 0.422 0.578 + + Total Charge -0.000 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1435.313037877886018 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O -0.00652277 -0.00095395 -0.00566659 + 2 2 N -0.00529205 0.00216857 -0.01790465 + 3 2 N -0.00438611 -0.00562869 -0.02831170 + 4 2 N 0.01898809 0.01918393 0.01822278 + 5 2 N -0.00259156 0.00005228 0.01127859 + 6 3 C -0.01213425 -0.01748165 0.01494097 + 7 1 O -0.03843423 0.00664192 0.01757479 + 8 2 N 0.06194984 0.04386660 -0.07151156 + 9 4 H 0.02551292 -0.05558258 0.02995598 + 10 4 H 0.02903789 -0.02110902 -0.00680603 + 11 4 H -0.02771310 0.03563967 0.06492192 + 12 4 H -0.04903275 -0.01373370 -0.02932215 + 13 1 O -0.00614751 0.00176033 0.00300041 + 14 2 N 0.00704547 -0.00848241 -0.00475707 + 15 2 N -0.00699855 0.00098716 0.01543932 + 16 2 N 0.01176457 -0.00555964 -0.00497245 + 17 2 N -0.01110003 0.00803462 -0.03388074 + 18 3 C 0.00926972 -0.00433334 0.02187377 + 19 1 O 0.03029466 0.04205612 0.00479189 + 20 2 N -0.03168138 0.01405620 0.03454177 + 21 4 H -0.02387780 -0.06110638 -0.01353159 + 22 4 H -0.03344182 -0.03373485 -0.01043993 + 23 4 H 0.02085993 0.05439493 -0.05821493 + 24 4 H 0.03914907 -0.01828602 0.03766495 + 25 1 O 0.00843674 -0.00404314 0.00648649 + 26 2 N 0.01277539 0.00622321 0.01080596 + 27 2 N -0.00654456 -0.00510426 0.00899778 + 28 2 N 0.01857424 0.01231255 -0.00281668 + 29 2 N -0.01805569 -0.01299298 -0.02332531 + 30 3 C -0.00052360 0.00866953 0.01073878 + 31 1 O 0.02005218 -0.03637658 0.00164467 + 32 2 N -0.04908499 -0.00660752 0.04378884 + 33 4 H -0.01863123 0.05468049 -0.02063151 + 34 4 H -0.02691678 0.02072045 -0.00262754 + 35 4 H 0.02758719 -0.04680503 -0.06032606 + 36 4 H 0.04659253 0.01148439 0.02855012 + 37 1 O 0.00066719 0.01137818 -0.00268658 + 38 2 N -0.00377668 0.00795864 -0.00132306 + 39 2 N 0.00091263 0.00335269 -0.00092469 + 40 2 N -0.00770049 -0.00100108 -0.00292279 + 41 2 N 0.01086421 0.00214928 -0.01120290 + 42 3 C -0.00528544 -0.00229875 0.01319065 + 43 1 O -0.04929911 -0.01486267 0.02161203 + 44 2 N 0.06134330 -0.04523192 -0.05926550 + 45 4 H 0.03686584 0.05705951 0.01757570 + 46 4 H 0.02419385 0.03489086 -0.00316245 + 47 4 H -0.03031743 -0.04581199 0.05929212 + 48 4 H -0.04256707 0.01677673 -0.03890310 + 49 1 O 0.00045867 -0.00975206 -0.02262125 + 50 2 N -0.00616809 -0.00074770 0.01185645 + 51 2 N 0.01859072 0.01199077 0.01530281 + 52 2 N 0.01235944 0.01020534 -0.00870120 + 53 2 N -0.02073370 -0.01740737 0.01721643 + 54 3 C -0.02671695 -0.01206733 -0.02199335 + 55 1 O -0.03277216 0.02291278 0.00807231 + 56 2 N 0.05517654 0.02620895 -0.03445628 + 57 4 H 0.03120847 -0.05941946 0.01219734 + 58 4 H 0.02822285 -0.02575705 -0.00055776 + 59 4 H -0.02885309 0.04596166 0.05953656 + 60 4 H -0.04394997 -0.00613263 -0.04026939 + 61 1 O 0.00233989 -0.00494556 0.04568164 + 62 2 N -0.01679869 0.01457957 -0.05233270 + 63 2 N 0.02014175 -0.01396388 0.00647766 + 64 2 N 0.00152964 -0.00277459 -0.01577754 + 65 2 N 0.01315043 -0.00397250 -0.01565207 + 66 3 C -0.02833835 0.01290365 0.04363713 + 67 1 O 0.04942761 0.01885894 -0.02428982 + 68 2 N -0.07642513 0.01554051 0.06281181 + 69 4 H -0.03474861 -0.04769978 -0.02240729 + 70 4 H -0.01933801 -0.03668260 0.00533573 + 71 4 H 0.03249009 0.04782373 -0.05557818 + 72 4 H 0.05004707 0.00301123 0.03782330 + 73 1 O 0.01045833 0.00551212 -0.01822335 + 74 2 N 0.00602530 0.00166063 0.02934109 + 75 2 N 0.00019732 0.00606957 0.02439338 + 76 2 N -0.01692219 -0.01800498 0.00224024 + 77 2 N -0.00040164 0.00526633 -0.04871990 + 78 3 C 0.02404342 0.01069505 0.01980114 + 79 1 O 0.04301415 -0.01404032 -0.01254601 + 80 2 N -0.06761862 -0.03740675 0.04238275 + 81 4 H -0.02079554 0.06070315 -0.01117432 + 82 4 H -0.02807151 0.02737060 -0.00605755 + 83 4 H 0.02766814 -0.05458573 -0.05391614 + 84 4 H 0.03969019 0.02212551 0.03581871 + 85 1 O -0.01277428 0.00166579 -0.00836402 + 86 2 N -0.00040285 0.00649608 -0.01074473 + 87 2 N -0.00066187 0.00662814 0.00641598 + 88 2 N -0.00508222 0.00032093 -0.01256803 + 89 2 N 0.00560779 -0.00171352 0.01987565 + 90 3 C 0.02151538 -0.01565296 -0.00763720 + 91 1 O -0.03136170 -0.03351849 -0.00349409 + 92 2 N 0.05748707 -0.01828396 -0.05118592 + 93 4 H 0.01882517 0.05470434 0.02832249 + 94 4 H 0.02665189 0.02913891 0.00743635 + 95 4 H -0.02600587 -0.04836155 0.05995651 + 96 4 H -0.04140912 0.01871838 -0.03615869 + 97 1 O 0.01244319 0.00435503 -0.01166237 + 98 2 N -0.02166392 -0.00408878 0.01538301 + 99 2 N 0.00636799 0.00688324 0.00899294 + 100 2 N 0.00751632 0.00116135 0.00349084 + 101 2 N -0.04003890 -0.02052889 0.01714581 + 102 3 C 0.03953738 0.01448223 -0.03685692 + 103 1 O -0.03558955 0.04311532 0.01084183 + 104 2 N 0.07324119 0.01696674 -0.03719984 + 105 4 H 0.02326926 -0.05872446 0.01282899 + 106 4 H 0.02306926 -0.03359075 -0.00504391 + 107 4 H -0.03435827 0.05377078 0.05493719 + 108 4 H -0.04726599 -0.01737056 -0.03490125 + 109 1 O 0.01616341 -0.00495060 0.01669526 + 110 2 N -0.01657964 0.01112040 -0.03806266 + 111 2 N 0.04278597 -0.03011808 0.03575062 + 112 2 N -0.02120334 0.00918082 0.00384132 + 113 2 N -0.01023038 0.01495676 -0.00090391 + 114 3 C -0.01261148 0.00134446 -0.01147306 + 115 1 O 0.04517460 0.02396742 -0.01106022 + 116 2 N -0.06571604 0.03644942 0.04733657 + 117 4 H -0.02434502 -0.05527387 -0.02008308 + 118 4 H -0.02812657 -0.02604188 -0.00363410 + 119 4 H 0.02703469 0.04978145 -0.05710242 + 120 4 H 0.04061410 -0.02497801 0.04218106 + 121 1 O 0.00542244 -0.00005654 0.03391238 + 122 2 N -0.02137229 -0.01445758 -0.04571956 + 123 2 N 0.02830705 0.02263356 0.03009882 + 124 2 N -0.01036678 -0.01156918 -0.01403315 + 125 2 N -0.01229340 -0.00295167 0.02284681 + 126 3 C 0.01170851 0.00729919 -0.01797455 + 127 1 O 0.03778295 -0.02663502 -0.01565457 + 128 2 N -0.05117040 -0.02099519 0.05369601 + 129 4 H -0.04118465 0.05173756 -0.00939763 + 130 4 H -0.02826566 0.03112406 -0.00858457 + 131 4 H 0.03029804 -0.04978682 -0.05504240 + 132 4 H 0.04945846 0.01319721 0.02601358 + 133 1 O 0.00404492 0.00790960 -0.01076460 + 134 2 N -0.00433773 -0.00576500 0.00931591 + 135 2 N 0.00196899 0.00609156 0.00776134 + 136 2 N -0.00894621 0.00223180 0.00217523 + 137 2 N 0.00039046 0.00232797 -0.03046522 + 138 3 C 0.01671634 -0.00880646 0.01856715 + 139 1 O -0.04638965 -0.02212513 0.01056669 + 140 2 N 0.04837958 -0.02827180 -0.04078072 + 141 4 H 0.03321556 0.05765187 0.01795532 + 142 4 H 0.03205891 0.02947583 0.00372199 + 143 4 H -0.02739016 -0.04989413 0.05586441 + 144 4 H -0.03918909 0.01753286 -0.03927966 + 145 1 O -0.00120678 0.00539844 -0.03256346 + 146 2 N 0.00222999 0.00676578 0.00744233 + 147 2 N -0.03038782 -0.02451383 0.02292685 + 148 2 N -0.01995644 -0.01474968 -0.01446537 + 149 2 N 0.01343007 0.00754856 -0.00163145 + 150 3 C 0.04806913 0.03487329 0.00790000 + 151 1 O -0.04489505 0.02660864 0.01266362 + 152 2 N 0.06853638 0.02097084 -0.05290304 + 153 4 H 0.02303670 -0.06150202 0.02322650 + 154 4 H 0.03262859 -0.02321039 0.00109199 + 155 4 H -0.02789615 0.05507643 0.05581510 + 156 4 H -0.04728948 -0.00860795 -0.03417566 + 157 1 O -0.01151261 -0.00441726 0.01565515 + 158 2 N 0.01102354 -0.00921389 -0.03266550 + 159 2 N -0.00143040 0.00133669 0.01703602 + 160 2 N 0.00670935 -0.00467777 -0.01870258 + 161 2 N 0.00278688 -0.00164935 0.00642855 + 162 3 C -0.00932448 0.01310100 0.02700370 + 163 1 O 0.03012319 0.02476496 -0.01301372 + 164 2 N -0.06528162 0.01786923 0.05135872 + 165 4 H -0.02436571 -0.05906337 -0.01079761 + 166 4 H -0.02308284 -0.02944013 -0.00172860 + 167 4 H 0.02933644 0.05392087 -0.05146300 + 168 4 H 0.05133817 -0.01335911 0.02031730 + 169 1 O 0.00103246 0.00602504 0.02740819 + 170 2 N 0.01499709 0.01384187 -0.02607383 + 171 2 N -0.01118293 -0.00840603 0.01713489 + 172 2 N 0.03359685 0.02485160 -0.00020424 + 173 2 N -0.03176024 -0.01864605 -0.01788518 + 174 3 C -0.02213941 -0.02271150 0.01525894 + 175 1 O 0.03714624 -0.03043132 -0.01244215 + 176 2 N -0.05697031 -0.02753247 0.04628266 + 177 4 H -0.02308925 0.05591788 -0.01591396 + 178 4 H -0.03329484 0.02806346 0.00014946 + 179 4 H 0.02745347 -0.04848387 -0.05887451 + 180 4 H 0.04455584 0.01749752 0.03216728 + 181 1 O -0.00857284 0.00885974 -0.00655262 + 182 2 N 0.04209437 -0.02725237 -0.00114306 + 183 2 N -0.05859924 0.03896477 0.01571121 + 184 2 N -0.00193679 0.00880476 -0.00948111 + 185 2 N 0.00271883 -0.00990019 0.00623414 + 186 3 C 0.02213980 -0.01550964 -0.02093812 + 187 1 O -0.05970195 -0.01601637 0.02048109 + 188 2 N 0.06516369 -0.02429229 -0.06796611 + 189 4 H 0.03213158 0.05550350 0.01420770 + 190 4 H 0.02532676 0.03334102 0.01886469 + 191 4 H -0.01633519 -0.05662912 0.05010251 + 192 4 H -0.04490500 0.01460076 -0.02892793 + SUM OF ATOMIC FORCES 0.01548009 0.04761131 -0.00344412 0.05018299 + + Centre of mass motion (COM): x = 0.0000004051 + y = 0.0000011489 + z = 0.0000000056 + + ******************************************************************************* + ENSEMBLE TYPE = NPT_F + STEP NUMBER = 8 + TIME [fs] = 4.000000 + CONSERVED QUANTITY [hartree] = -0.142313065840E+04 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 8.45 17.95 + ENERGY DRIFT PER ATOM [K] = -0.285899054714E+02 -0.413851051193E+02 + POTENTIAL ENERGY[hartree] = -0.143531303788E+04 -0.143568707644E+04 + KINETIC ENERGY [hartree] = 0.674429734622E+00 0.103963156352E+01 + TEMPERATURE [K] = 743.343 1145.861 + PRESSURE [bar] = -0.459966767285E+05 0.455440606239E+05 + BAROSTAT TEMP[K] = 0.674435221174E+03 0.350766077901E+03 + VOLUME[bohr^3] = 0.112751124671E+05 0.112793007849E+05 + CELL LNTHS[bohr] = 0.2055459E+02 0.2221055E+02 0.2479546E+02 + AVE. CELL LNTHS[bohr] = 0.2055973E+02 0.2221055E+02 0.2479807E+02 + CELL ANGLS[deg] = 0.9003990E+02 0.9509500E+02 0.9001926E+02 + AVE. CELL ANGLS[deg] = 0.9002246E+02 0.9508453E+02 0.9001070E+02 + ******************************************************************************* + + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 777956 cutoff [a.u.] 150.00 + count for grid 2: 351227 cutoff [a.u.] 50.00 + count for grid 3: 224320 cutoff [a.u.] 16.67 + count for grid 4: 98372 cutoff [a.u.] 5.56 + total gridlevel count : 1451875 + + PW_GRID| Information for grid number 37 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 150.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -60 59 Points: 120 + PW_GRID| Bounds 2 -62 62 Points: 125 + PW_GRID| Bounds 3 -72 71 Points: 144 + PW_GRID| Volume element (a.u.^3) 0.5219E-02 Volume (a.u.^3) 11272.2326 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 60000.0 60000 60000 + PW_GRID| G-Rays 500.0 500 500 + PW_GRID| Real Space Points 60000.0 72000 54000 + + PW_GRID| Information for grid number 38 + PW_GRID| Number of the reference grid 37 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 50.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -36 35 Points: 72 + PW_GRID| Bounds 2 -36 35 Points: 72 + PW_GRID| Bounds 3 -40 39 Points: 80 + PW_GRID| Volume element (a.u.^3) 0.2718E-01 Volume (a.u.^3) 11272.2326 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 11520.0 11592 11448 + PW_GRID| G-Rays 160.0 161 159 + PW_GRID| Real Space Points 11520.0 11520 11520 + + PW_GRID| Information for grid number 39 + PW_GRID| Number of the reference grid 37 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 16.7 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -20 19 Points: 40 + PW_GRID| Bounds 2 -22 22 Points: 45 + PW_GRID| Bounds 3 -22 22 Points: 45 + PW_GRID| Volume element (a.u.^3) 0.1392 Volume (a.u.^3) 11272.2326 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 2250.0 2320 2200 + PW_GRID| G-Rays 56.2 58 55 + PW_GRID| Real Space Points 2250.0 4050 2025 + + PW_GRID| Information for grid number 40 + PW_GRID| Number of the reference grid 37 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 6 6 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 5.6 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -12 11 Points: 24 + PW_GRID| Bounds 2 -12 11 Points: 24 + PW_GRID| Bounds 3 -13 13 Points: 27 + PW_GRID| Volume element (a.u.^3) 0.7248 Volume (a.u.^3) 11272.2326 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 432.0 456 384 + PW_GRID| G-Rays 18.0 19 16 + PW_GRID| Real Space Points 432.0 432 432 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 37 + RS_GRID| Bounds 1 -60 59 Points: 120 + RS_GRID| Bounds 2 -62 62 Points: 125 + RS_GRID| Bounds 3 -72 71 Points: 144 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 23 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 23 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 66.8 67 66 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 70.0 70 70 + + RS_GRID| Information for grid number 38 + RS_GRID| Bounds 1 -36 35 Points: 72 + RS_GRID| Bounds 2 -36 35 Points: 72 + RS_GRID| Bounds 3 -40 39 Points: 80 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 39 + RS_GRID| Bounds 1 -20 19 Points: 40 + RS_GRID| Bounds 2 -22 22 Points: 45 + RS_GRID| Bounds 3 -22 22 Points: 45 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 40 + RS_GRID| Bounds 1 -12 11 Points: 24 + RS_GRID| Bounds 2 -12 11 Points: 24 + RS_GRID| Bounds 3 -13 13 Points: 27 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + Number of electrons: 720 + Number of occupied orbitals: 360 + Number of molecular orbitals: 360 + + Number of orbital functions: 1984 + Number of independent orbital functions: 1984 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_ALL : diagonalization, state selective + Precond_solver : DEFAULT + stepsize : 0.15000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.15E+00 1.0 0.00004126 -1435.0941089976 -1.44E+03 + 2 OT DIIS 0.15E+00 1.1 0.00002587 -1435.0942024593 -9.35E-05 + 3 OT DIIS 0.15E+00 1.2 0.00001647 -1435.0942217278 -1.93E-05 + 4 OT DIIS 0.15E+00 1.1 0.00001259 -1435.0942287670 -7.04E-06 + 5 OT DIIS 0.15E+00 1.1 0.00000263 -1435.0942315699 -2.80E-06 + + *** SCF run converged in 5 steps *** + + + Electronic density on regular grids: -719.9999998087 0.0000001913 + Core density on regular grids: 719.9999999719 -0.0000000281 + Total charge density on r-space grids: 0.0000001633 + Total charge density g-space grids: 0.0000001633 + + Overlap energy of the core charge distribution: 0.00000362486330 + Self energy of the core charge distribution: -3620.51859390348045 + Core Hamiltonian energy: 1052.60429176787284 + Hartree energy: 1495.26804993028372 + Exchange-correlation energy: -361.88632332889472 + Dispersion energy: -0.56165966049988 + + Total energy: -1435.09423156985508 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 O 1 6.371918 -0.371918 + 2 N 2 4.807375 0.192625 + 3 N 2 5.069537 -0.069537 + 4 N 2 5.107928 -0.107928 + 5 N 2 5.183219 -0.183219 + 6 C 3 3.938669 0.061331 + 7 O 1 6.311546 -0.311546 + 8 N 2 5.056819 -0.056819 + 9 H 4 0.810597 0.189403 + 10 H 4 0.808622 0.191378 + 11 H 4 0.768534 0.231466 + 12 H 4 0.792394 0.207606 + 13 O 1 6.359820 -0.359820 + 14 N 2 4.818657 0.181343 + 15 N 2 5.094325 -0.094325 + 16 N 2 5.115378 -0.115378 + 17 N 2 5.150291 -0.150291 + 18 C 3 3.941695 0.058305 + 19 O 1 6.336910 -0.336910 + 20 N 2 5.040309 -0.040309 + 21 H 4 0.803232 0.196768 + 22 H 4 0.798697 0.201303 + 23 H 4 0.755191 0.244809 + 24 H 4 0.796645 0.203355 + 25 O 1 6.375318 -0.375318 + 26 N 2 4.800930 0.199070 + 27 N 2 5.092720 -0.092720 + 28 N 2 5.109537 -0.109537 + 29 N 2 5.143878 -0.143878 + 30 C 3 3.946208 0.053792 + 31 O 1 6.312535 -0.312535 + 32 N 2 5.042442 -0.042442 + 33 H 4 0.804188 0.195812 + 34 H 4 0.803118 0.196882 + 35 H 4 0.760846 0.239154 + 36 H 4 0.787516 0.212484 + 37 O 1 6.378025 -0.378025 + 38 N 2 4.798267 0.201733 + 39 N 2 5.094062 -0.094062 + 40 N 2 5.112993 -0.112993 + 41 N 2 5.162741 -0.162741 + 42 C 3 3.946370 0.053630 + 43 O 1 6.292620 -0.292620 + 44 N 2 5.058058 -0.058058 + 45 H 4 0.804343 0.195657 + 46 H 4 0.803838 0.196162 + 47 H 4 0.763475 0.236525 + 48 H 4 0.791137 0.208863 + 49 O 1 6.362079 -0.362079 + 50 N 2 4.800746 0.199254 + 51 N 2 5.084672 -0.084672 + 52 N 2 5.138554 -0.138554 + 53 N 2 5.159987 -0.159987 + 54 C 3 3.940769 0.059231 + 55 O 1 6.299679 -0.299679 + 56 N 2 5.041337 -0.041337 + 57 H 4 0.802070 0.197930 + 58 H 4 0.804333 0.195667 + 59 H 4 0.757881 0.242119 + 60 H 4 0.785390 0.214610 + 61 O 1 6.343316 -0.343316 + 62 N 2 4.793292 0.206708 + 63 N 2 5.089231 -0.089231 + 64 N 2 5.138766 -0.138766 + 65 N 2 5.171508 -0.171508 + 66 C 3 3.946862 0.053138 + 67 O 1 6.300847 -0.300847 + 68 N 2 5.034434 -0.034434 + 69 H 4 0.806300 0.193700 + 70 H 4 0.806070 0.193930 + 71 H 4 0.766878 0.233122 + 72 H 4 0.797329 0.202671 + 73 O 1 6.393116 -0.393116 + 74 N 2 4.817609 0.182391 + 75 N 2 5.069749 -0.069749 + 76 N 2 5.113300 -0.113300 + 77 N 2 5.181368 -0.181368 + 78 C 3 3.924268 0.075732 + 79 O 1 6.297113 -0.297113 + 80 N 2 5.035097 -0.035097 + 81 H 4 0.806526 0.193474 + 82 H 4 0.809109 0.190891 + 83 H 4 0.759481 0.240519 + 84 H 4 0.796724 0.203276 + 85 O 1 6.391432 -0.391432 + 86 N 2 4.798597 0.201403 + 87 N 2 5.095080 -0.095080 + 88 N 2 5.130333 -0.130333 + 89 N 2 5.164111 -0.164111 + 90 C 3 3.939942 0.060058 + 91 O 1 6.302629 -0.302629 + 92 N 2 5.040625 -0.040625 + 93 H 4 0.805288 0.194712 + 94 H 4 0.805784 0.194216 + 95 H 4 0.762852 0.237148 + 96 H 4 0.791058 0.208942 + 97 O 1 6.373298 -0.373298 + 98 N 2 4.802839 0.197161 + 99 N 2 5.080370 -0.080370 + 100 N 2 5.139638 -0.139638 + 101 N 2 5.165832 -0.165832 + 102 C 3 3.938643 0.061357 + 103 O 1 6.296556 -0.296556 + 104 N 2 5.055428 -0.055428 + 105 H 4 0.802335 0.197665 + 106 H 4 0.801916 0.198084 + 107 H 4 0.753922 0.246078 + 108 H 4 0.786153 0.213847 + 109 O 1 6.358271 -0.358271 + 110 N 2 4.799913 0.200087 + 111 N 2 5.088405 -0.088405 + 112 N 2 5.110053 -0.110053 + 113 N 2 5.187262 -0.187262 + 114 C 3 3.953726 0.046274 + 115 O 1 6.290531 -0.290531 + 116 N 2 5.038464 -0.038464 + 117 H 4 0.806555 0.193445 + 118 H 4 0.802658 0.197342 + 119 H 4 0.758556 0.241444 + 120 H 4 0.787984 0.212016 + 121 O 1 6.350047 -0.350047 + 122 N 2 4.797818 0.202182 + 123 N 2 5.082060 -0.082060 + 124 N 2 5.116644 -0.116644 + 125 N 2 5.184528 -0.184528 + 126 C 3 3.954018 0.045982 + 127 O 1 6.297640 -0.297640 + 128 N 2 5.034837 -0.034837 + 129 H 4 0.806506 0.193494 + 130 H 4 0.806181 0.193819 + 131 H 4 0.759260 0.240740 + 132 H 4 0.791387 0.208613 + 133 O 1 6.369751 -0.369751 + 134 N 2 4.792797 0.207203 + 135 N 2 5.102184 -0.102184 + 136 N 2 5.111051 -0.111051 + 137 N 2 5.167110 -0.167110 + 138 C 3 3.952728 0.047272 + 139 O 1 6.318756 -0.318756 + 140 N 2 5.030142 -0.030142 + 141 H 4 0.804781 0.195219 + 142 H 4 0.796710 0.203290 + 143 H 4 0.762079 0.237921 + 144 H 4 0.795180 0.204820 + 145 O 1 6.364317 -0.364317 + 146 N 2 4.766750 0.233250 + 147 N 2 5.116146 -0.116146 + 148 N 2 5.132063 -0.132063 + 149 N 2 5.146906 -0.146906 + 150 C 3 3.955321 0.044679 + 151 O 1 6.302862 -0.302862 + 152 N 2 5.058805 -0.058805 + 153 H 4 0.791980 0.208020 + 154 H 4 0.803189 0.196811 + 155 H 4 0.758947 0.241053 + 156 H 4 0.793815 0.206185 + 157 O 1 6.364441 -0.364441 + 158 N 2 4.813773 0.186227 + 159 N 2 5.086392 -0.086392 + 160 N 2 5.117960 -0.117960 + 161 N 2 5.163983 -0.163983 + 162 C 3 3.949569 0.050431 + 163 O 1 6.301401 -0.301401 + 164 N 2 5.045647 -0.045647 + 165 H 4 0.807462 0.192538 + 166 H 4 0.816508 0.183492 + 167 H 4 0.762632 0.237368 + 168 H 4 0.795400 0.204600 + 169 O 1 6.361669 -0.361669 + 170 N 2 4.824065 0.175935 + 171 N 2 5.118655 -0.118655 + 172 N 2 5.098796 -0.098796 + 173 N 2 5.146473 -0.146473 + 174 C 3 3.948699 0.051301 + 175 O 1 6.317475 -0.317475 + 176 N 2 5.044225 -0.044225 + 177 H 4 0.806513 0.193487 + 178 H 4 0.797022 0.202978 + 179 H 4 0.766516 0.233484 + 180 H 4 0.788487 0.211513 + 181 O 1 6.373653 -0.373653 + 182 N 2 4.766090 0.233910 + 183 N 2 5.084432 -0.084432 + 184 N 2 5.142150 -0.142150 + 185 N 2 5.161217 -0.161217 + 186 C 3 3.952257 0.047743 + 187 O 1 6.293535 -0.293535 + 188 N 2 5.031900 -0.031900 + 189 H 4 0.808430 0.191570 + 190 H 4 0.799950 0.200050 + 191 H 4 0.765593 0.234407 + 192 H 4 0.795435 0.204565 + # Total charge 720.000000 -0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Net charge + 1 O 1 6.000 6.715 -0.715 + 2 N 2 5.000 4.863 0.137 + 3 N 2 5.000 5.147 -0.147 + 4 N 2 5.000 5.130 -0.130 + 5 N 2 5.000 5.296 -0.296 + 6 C 3 4.000 3.768 0.232 + 7 O 1 6.000 6.692 -0.692 + 8 N 2 5.000 5.716 -0.716 + 9 H 4 1.000 0.444 0.556 + 10 H 4 1.000 0.379 0.621 + 11 H 4 1.000 0.434 0.566 + 12 H 4 1.000 0.415 0.585 + 13 O 1 6.000 6.700 -0.700 + 14 N 2 5.000 4.869 0.131 + 15 N 2 5.000 5.158 -0.158 + 16 N 2 5.000 5.140 -0.140 + 17 N 2 5.000 5.273 -0.273 + 18 C 3 4.000 3.772 0.228 + 19 O 1 6.000 6.706 -0.706 + 20 N 2 5.000 5.718 -0.718 + 21 H 4 1.000 0.440 0.560 + 22 H 4 1.000 0.380 0.620 + 23 H 4 1.000 0.421 0.579 + 24 H 4 1.000 0.414 0.586 + 25 O 1 6.000 6.713 -0.713 + 26 N 2 5.000 4.855 0.145 + 27 N 2 5.000 5.155 -0.155 + 28 N 2 5.000 5.139 -0.139 + 29 N 2 5.000 5.268 -0.268 + 30 C 3 4.000 3.770 0.230 + 31 O 1 6.000 6.696 -0.696 + 32 N 2 5.000 5.728 -0.728 + 33 H 4 1.000 0.438 0.562 + 34 H 4 1.000 0.382 0.618 + 35 H 4 1.000 0.427 0.573 + 36 H 4 1.000 0.412 0.588 + 37 O 1 6.000 6.714 -0.714 + 38 N 2 5.000 4.853 0.147 + 39 N 2 5.000 5.154 -0.154 + 40 N 2 5.000 5.141 -0.141 + 41 N 2 5.000 5.287 -0.287 + 42 C 3 4.000 3.774 0.226 + 43 O 1 6.000 6.688 -0.688 + 44 N 2 5.000 5.710 -0.710 + 45 H 4 1.000 0.446 0.554 + 46 H 4 1.000 0.385 0.615 + 47 H 4 1.000 0.429 0.571 + 48 H 4 1.000 0.417 0.583 + 49 O 1 6.000 6.704 -0.704 + 50 N 2 5.000 4.855 0.145 + 51 N 2 5.000 5.148 -0.148 + 52 N 2 5.000 5.158 -0.158 + 53 N 2 5.000 5.279 -0.279 + 54 C 3 4.000 3.770 0.230 + 55 O 1 6.000 6.698 -0.698 + 56 N 2 5.000 5.710 -0.710 + 57 H 4 1.000 0.442 0.558 + 58 H 4 1.000 0.385 0.615 + 59 H 4 1.000 0.423 0.577 + 60 H 4 1.000 0.417 0.583 + 61 O 1 6.000 6.701 -0.701 + 62 N 2 5.000 4.846 0.154 + 63 N 2 5.000 5.155 -0.155 + 64 N 2 5.000 5.154 -0.154 + 65 N 2 5.000 5.287 -0.287 + 66 C 3 4.000 3.778 0.222 + 67 O 1 6.000 6.692 -0.692 + 68 N 2 5.000 5.703 -0.703 + 69 H 4 1.000 0.441 0.559 + 70 H 4 1.000 0.382 0.618 + 71 H 4 1.000 0.435 0.565 + 72 H 4 1.000 0.422 0.578 + 73 O 1 6.000 6.723 -0.723 + 74 N 2 5.000 4.872 0.128 + 75 N 2 5.000 5.151 -0.151 + 76 N 2 5.000 5.138 -0.138 + 77 N 2 5.000 5.301 -0.301 + 78 C 3 4.000 3.760 0.240 + 79 O 1 6.000 6.692 -0.692 + 80 N 2 5.000 5.710 -0.710 + 81 H 4 1.000 0.441 0.559 + 82 H 4 1.000 0.383 0.617 + 83 H 4 1.000 0.425 0.575 + 84 H 4 1.000 0.423 0.577 + 85 O 1 6.000 6.717 -0.717 + 86 N 2 5.000 4.850 0.150 + 87 N 2 5.000 5.154 -0.154 + 88 N 2 5.000 5.153 -0.153 + 89 N 2 5.000 5.287 -0.287 + 90 C 3 4.000 3.776 0.224 + 91 O 1 6.000 6.691 -0.691 + 92 N 2 5.000 5.720 -0.720 + 93 H 4 1.000 0.438 0.562 + 94 H 4 1.000 0.383 0.617 + 95 H 4 1.000 0.428 0.572 + 96 H 4 1.000 0.415 0.585 + 97 O 1 6.000 6.705 -0.705 + 98 N 2 5.000 4.864 0.136 + 99 N 2 5.000 5.149 -0.149 + 100 N 2 5.000 5.158 -0.158 + 101 N 2 5.000 5.284 -0.284 + 102 C 3 4.000 3.767 0.233 + 103 O 1 6.000 6.688 -0.688 + 104 N 2 5.000 5.720 -0.720 + 105 H 4 1.000 0.436 0.564 + 106 H 4 1.000 0.387 0.613 + 107 H 4 1.000 0.425 0.575 + 108 H 4 1.000 0.418 0.582 + 109 O 1 6.000 6.694 -0.694 + 110 N 2 5.000 4.850 0.150 + 111 N 2 5.000 5.163 -0.163 + 112 N 2 5.000 5.129 -0.129 + 113 N 2 5.000 5.305 -0.305 + 114 C 3 4.000 3.785 0.215 + 115 O 1 6.000 6.691 -0.691 + 116 N 2 5.000 5.708 -0.708 + 117 H 4 1.000 0.441 0.559 + 118 H 4 1.000 0.384 0.616 + 119 H 4 1.000 0.425 0.575 + 120 H 4 1.000 0.423 0.577 + 121 O 1 6.000 6.705 -0.705 + 122 N 2 5.000 4.847 0.153 + 123 N 2 5.000 5.157 -0.157 + 124 N 2 5.000 5.144 -0.144 + 125 N 2 5.000 5.293 -0.293 + 126 C 3 4.000 3.786 0.214 + 127 O 1 6.000 6.694 -0.694 + 128 N 2 5.000 5.709 -0.709 + 129 H 4 1.000 0.443 0.557 + 130 H 4 1.000 0.385 0.615 + 131 H 4 1.000 0.428 0.572 + 132 H 4 1.000 0.415 0.585 + 133 O 1 6.000 6.699 -0.699 + 134 N 2 5.000 4.851 0.149 + 135 N 2 5.000 5.165 -0.165 + 136 N 2 5.000 5.140 -0.140 + 137 N 2 5.000 5.290 -0.290 + 138 C 3 4.000 3.782 0.218 + 139 O 1 6.000 6.703 -0.703 + 140 N 2 5.000 5.705 -0.705 + 141 H 4 1.000 0.439 0.561 + 142 H 4 1.000 0.381 0.619 + 143 H 4 1.000 0.426 0.574 + 144 H 4 1.000 0.422 0.578 + 145 O 1 6.000 6.712 -0.712 + 146 N 2 5.000 4.831 0.169 + 147 N 2 5.000 5.169 -0.169 + 148 N 2 5.000 5.154 -0.154 + 149 N 2 5.000 5.272 -0.272 + 150 C 3 4.000 3.783 0.217 + 151 O 1 6.000 6.705 -0.705 + 152 N 2 5.000 5.708 -0.708 + 153 H 4 1.000 0.430 0.570 + 154 H 4 1.000 0.382 0.618 + 155 H 4 1.000 0.428 0.572 + 156 H 4 1.000 0.417 0.583 + 157 O 1 6.000 6.704 -0.704 + 158 N 2 5.000 4.863 0.137 + 159 N 2 5.000 5.156 -0.156 + 160 N 2 5.000 5.150 -0.150 + 161 N 2 5.000 5.276 -0.276 + 162 C 3 4.000 3.775 0.225 + 163 O 1 6.000 6.692 -0.692 + 164 N 2 5.000 5.720 -0.720 + 165 H 4 1.000 0.441 0.559 + 166 H 4 1.000 0.384 0.616 + 167 H 4 1.000 0.427 0.573 + 168 H 4 1.000 0.413 0.587 + 169 O 1 6.000 6.709 -0.709 + 170 N 2 5.000 4.860 0.140 + 171 N 2 5.000 5.173 -0.173 + 172 N 2 5.000 5.134 -0.134 + 173 N 2 5.000 5.271 -0.271 + 174 C 3 4.000 3.779 0.221 + 175 O 1 6.000 6.698 -0.698 + 176 N 2 5.000 5.718 -0.718 + 177 H 4 1.000 0.443 0.557 + 178 H 4 1.000 0.380 0.620 + 179 H 4 1.000 0.431 0.569 + 180 H 4 1.000 0.413 0.587 + 181 O 1 6.000 6.713 -0.713 + 182 N 2 5.000 4.837 0.163 + 183 N 2 5.000 5.160 -0.160 + 184 N 2 5.000 5.153 -0.153 + 185 N 2 5.000 5.281 -0.281 + 186 C 3 4.000 3.781 0.219 + 187 O 1 6.000 6.694 -0.694 + 188 N 2 5.000 5.706 -0.706 + 189 H 4 1.000 0.444 0.556 + 190 H 4 1.000 0.383 0.617 + 191 H 4 1.000 0.429 0.571 + 192 H 4 1.000 0.417 0.583 + + Total Charge -0.000 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1435.094231704238609 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O -0.00661520 -0.00230855 -0.00641486 + 2 2 N -0.00520437 0.00274269 -0.01546483 + 3 2 N -0.00358117 -0.00553966 -0.02970595 + 4 2 N 0.02042656 0.02057786 0.01767720 + 5 2 N -0.00202039 0.00082467 0.01157127 + 6 3 C -0.01658215 -0.02154582 0.01557395 + 7 1 O -0.04027298 0.00703636 0.01873832 + 8 2 N 0.06120228 0.04563808 -0.07429729 + 9 4 H 0.02730852 -0.05927963 0.03231422 + 10 4 H 0.03185809 -0.02214658 -0.00832657 + 11 4 H -0.02883115 0.03705157 0.06721175 + 12 4 H -0.05032131 -0.01379086 -0.03071984 + 13 1 O -0.00628467 0.00347084 0.00306144 + 14 2 N 0.00716884 -0.00832395 -0.00914631 + 15 2 N -0.00856903 0.00188220 0.01576055 + 16 2 N 0.01316678 -0.00648997 -0.00339512 + 17 2 N -0.01310633 0.00934722 -0.03531392 + 18 3 C 0.01396349 -0.00738285 0.02323764 + 19 1 O 0.03035983 0.04320090 0.00534672 + 20 2 N -0.03083497 0.01673916 0.03414029 + 21 4 H -0.02564960 -0.06597585 -0.01575313 + 22 4 H -0.03644059 -0.03429433 -0.01030724 + 23 4 H 0.02222131 0.05521332 -0.05931857 + 24 4 H 0.04171543 -0.01855789 0.04043140 + 25 1 O 0.00878128 -0.00292120 0.00765793 + 26 2 N 0.01301310 0.00628116 0.00743481 + 27 2 N -0.00800248 -0.00582444 0.00913677 + 28 2 N 0.02068529 0.01381180 -0.00103503 + 29 2 N -0.02090495 -0.01538490 -0.02418374 + 30 3 C 0.00305305 0.01199177 0.01183737 + 31 1 O 0.02322374 -0.04023247 0.00158574 + 32 2 N -0.04616605 -0.01060164 0.04600048 + 33 4 H -0.02170329 0.06170572 -0.02378239 + 34 4 H -0.03218548 0.02289844 -0.00191827 + 35 4 H 0.02879485 -0.04834210 -0.06266817 + 36 4 H 0.04842138 0.01138379 0.03039071 + 37 1 O 0.00047337 0.01221098 -0.00275349 + 38 2 N -0.00337501 0.00765360 0.00239610 + 39 2 N 0.00208937 0.00276343 -0.00041434 + 40 2 N -0.00866644 -0.00068888 -0.00490523 + 41 2 N 0.01251219 0.00192300 -0.01286375 + 42 3 C -0.00961120 0.00018129 0.01356918 + 43 1 O -0.05218250 -0.01518013 0.02397382 + 44 2 N 0.06056946 -0.04795029 -0.06205946 + 45 4 H 0.03896142 0.06016875 0.01952275 + 46 4 H 0.02720606 0.03669059 -0.00517805 + 47 4 H -0.03184304 -0.04698570 0.06107329 + 48 4 H -0.04341998 0.01725687 -0.04045980 + 49 1 O 0.00093662 -0.01209918 -0.02512679 + 50 2 N -0.00616227 -0.00057823 0.01630973 + 51 2 N 0.02080376 0.01341608 0.01690324 + 52 2 N 0.01315826 0.01080330 -0.01069983 + 53 2 N -0.02170259 -0.01821969 0.01746835 + 54 3 C -0.03219388 -0.01518920 -0.02353868 + 55 1 O -0.03624119 0.02604432 0.00801320 + 56 2 N 0.05432198 0.02891367 -0.03532292 + 57 4 H 0.03327407 -0.06390524 0.01375147 + 58 4 H 0.03279700 -0.02760932 -0.00179641 + 59 4 H -0.03001408 0.04688168 0.06144503 + 60 4 H -0.04571312 -0.00593937 -0.04225804 + 61 1 O 0.00273792 -0.00468768 0.04973236 + 62 2 N -0.01871157 0.01648031 -0.05864336 + 63 2 N 0.02059605 -0.01398613 0.00569810 + 64 2 N 0.00145637 -0.00332078 -0.01531114 + 65 2 N 0.01354467 -0.00385002 -0.01525440 + 66 3 C -0.02666751 0.01103364 0.04599860 + 67 1 O 0.05189085 0.01927665 -0.02698880 + 68 2 N -0.07628020 0.02036829 0.06592496 + 69 4 H -0.03752870 -0.05279762 -0.02546205 + 70 4 H -0.02167675 -0.03843043 0.00778282 + 71 4 H 0.03371098 0.04926848 -0.05743206 + 72 4 H 0.05232694 0.00280890 0.04023205 + 73 1 O 0.01106773 0.00822063 -0.01922363 + 74 2 N 0.00591651 0.00152126 0.02726763 + 75 2 N -0.00080116 0.00606369 0.02549410 + 76 2 N -0.01816609 -0.01906290 0.00463579 + 77 2 N -0.00144549 0.00484817 -0.05136350 + 78 3 C 0.02940263 0.01387443 0.02117532 + 79 1 O 0.04702960 -0.01548025 -0.01310596 + 80 2 N -0.06865803 -0.04164032 0.04279403 + 81 4 H -0.02300050 0.06577894 -0.01371898 + 82 4 H -0.03289631 0.02947481 -0.00552947 + 83 4 H 0.02923461 -0.05580481 -0.05511921 + 84 4 H 0.04264650 0.02276251 0.03895733 + 85 1 O -0.01395429 0.00114674 -0.00959105 + 86 2 N 0.00078902 0.00587709 -0.00727137 + 87 2 N 0.00050028 0.00637720 0.00727977 + 88 2 N -0.00560648 0.00047303 -0.01533098 + 89 2 N 0.00706158 -0.00239538 0.02029719 + 90 3 C 0.01866516 -0.01367278 -0.00821880 + 91 1 O -0.03435040 -0.03574648 -0.00369912 + 92 2 N 0.05659394 -0.02100677 -0.05269797 + 93 4 H 0.02103959 0.05938627 0.03172931 + 94 4 H 0.03154746 0.03136044 0.00689402 + 95 4 H -0.02756588 -0.04993996 0.06155762 + 96 4 H -0.04325523 0.01944134 -0.03842982 + 97 1 O 0.01351256 0.00282610 -0.01309433 + 98 2 N -0.02252956 -0.00366810 0.02095824 + 99 2 N 0.00779056 0.00785994 0.01038890 + 100 2 N 0.00797374 0.00098057 0.00204855 + 101 2 N -0.04206204 -0.02135979 0.01671086 + 102 3 C 0.03842870 0.01248252 -0.03935644 + 103 1 O -0.03923389 0.04481092 0.01107179 + 104 2 N 0.07065908 0.02075630 -0.03851404 + 105 4 H 0.02603172 -0.06415918 0.01538407 + 106 4 H 0.02692811 -0.03562792 -0.00760702 + 107 4 H -0.03540076 0.05448821 0.05594510 + 108 4 H -0.04828077 -0.01768626 -0.03628784 + 109 1 O 0.01592510 -0.00500922 0.01785034 + 110 2 N -0.01825590 0.01263350 -0.04448719 + 111 2 N 0.04482067 -0.03170323 0.03753944 + 112 2 N -0.02282515 0.00952687 0.00623812 + 113 2 N -0.01202000 0.01694786 -0.00026599 + 114 3 C -0.01025717 -0.00132198 -0.01203652 + 115 1 O 0.04924123 0.02577438 -0.01125583 + 116 2 N -0.06526062 0.04027970 0.04919104 + 117 4 H -0.02687137 -0.05978705 -0.02324487 + 118 4 H -0.03256532 -0.02755833 -0.00284105 + 119 4 H 0.02855077 0.05100559 -0.05834517 + 120 4 H 0.04257825 -0.02613020 0.04471191 + 121 1 O 0.00596796 0.00123898 0.03671402 + 122 2 N -0.02322097 -0.01551226 -0.05199291 + 123 2 N 0.02915803 0.02362376 0.03127258 + 124 2 N -0.01101473 -0.01228336 -0.01302720 + 125 2 N -0.01380600 -0.00350172 0.02510027 + 126 3 C 0.01612982 0.01018531 -0.01910500 + 127 1 O 0.04156702 -0.02854479 -0.01626982 + 128 2 N -0.04924676 -0.02478307 0.05579266 + 129 4 H -0.04470355 0.05659089 -0.01153363 + 130 4 H -0.03269669 0.03277368 -0.00815806 + 131 4 H 0.03149310 -0.05098884 -0.05711664 + 132 4 H 0.05134857 0.01392055 0.02760352 + 133 1 O 0.00460227 0.00804368 -0.01211230 + 134 2 N -0.00393700 -0.00758801 0.01439283 + 135 2 N 0.00336141 0.00576803 0.00890451 + 136 2 N -0.01003384 0.00261679 0.00076350 + 137 2 N 0.00102911 0.00212436 -0.03399810 + 138 3 C 0.01417761 -0.00666425 0.01914016 + 139 1 O -0.04848448 -0.02226440 0.01096984 + 140 2 N 0.04987953 -0.03059776 -0.04057353 + 141 4 H 0.03517916 0.06104965 0.02028401 + 142 4 H 0.03504978 0.03000384 0.00291036 + 143 4 H -0.02913665 -0.05128679 0.05772115 + 144 4 H -0.04192528 0.01882662 -0.04258982 + 145 1 O -0.00101199 0.00452571 -0.03629642 + 146 2 N 0.00379184 0.00822852 0.01229354 + 147 2 N -0.03202065 -0.02611790 0.02492983 + 148 2 N -0.02194286 -0.01623661 -0.01710680 + 149 2 N 0.01574265 0.00926811 -0.00273977 + 150 3 C 0.04725879 0.03438542 0.00833518 + 151 1 O -0.04809091 0.02828742 0.01282786 + 152 2 N 0.06954880 0.02237481 -0.05296935 + 153 4 H 0.02376380 -0.06461465 0.02537980 + 154 4 H 0.03660294 -0.02413405 0.00038799 + 155 4 H -0.02876766 0.05588240 0.05642781 + 156 4 H -0.04928897 -0.00851582 -0.03626400 + 157 1 O -0.01234362 -0.00525762 0.01741048 + 158 2 N 0.01147772 -0.00932183 -0.03871377 + 159 2 N -0.00260206 0.00245750 0.01739535 + 160 2 N 0.00751020 -0.00543782 -0.01825962 + 161 2 N 0.00211573 -0.00121783 0.00847583 + 162 3 C -0.00566045 0.01127116 0.02878771 + 163 1 O 0.03349411 0.02696705 -0.01432128 + 164 2 N -0.06407855 0.02105974 0.05376104 + 165 4 H -0.02686630 -0.06484844 -0.01321055 + 166 4 H -0.02778882 -0.03229362 -0.00033604 + 167 4 H 0.03047141 0.05574507 -0.05371838 + 168 4 H 0.05370172 -0.01338841 0.02171445 + 169 1 O 0.00138333 0.00677469 0.03067709 + 170 2 N 0.01511205 0.01423910 -0.03167949 + 171 2 N -0.01296903 -0.00957880 0.01762284 + 172 2 N 0.03728363 0.02736866 0.00190520 + 173 2 N -0.03627436 -0.02168532 -0.01831606 + 174 3 C -0.01914241 -0.02143598 0.01623201 + 175 1 O 0.03840312 -0.03181579 -0.01231063 + 176 2 N -0.05449297 -0.03149189 0.04934370 + 177 4 H -0.02596722 0.06195751 -0.01874364 + 178 4 H -0.03597529 0.02841789 0.00109319 + 179 4 H 0.02888092 -0.04995861 -0.06112266 + 180 4 H 0.04550398 0.01763814 0.03327432 + 181 1 O -0.00926683 0.00916215 -0.00749572 + 182 2 N 0.04664186 -0.03061225 0.00199474 + 183 2 N -0.06335535 0.04185910 0.01814314 + 184 2 N -0.00232955 0.00998001 -0.01186644 + 185 2 N 0.00357955 -0.01135057 0.00530040 + 186 3 C 0.01998062 -0.01400949 -0.02228269 + 187 1 O -0.06412455 -0.01628448 0.02152680 + 188 2 N 0.06657134 -0.02797404 -0.07112921 + 189 4 H 0.03469011 0.06016858 0.01661236 + 190 4 H 0.02972185 0.03464701 0.01921197 + 191 4 H -0.01766188 -0.05837201 0.05223217 + 192 4 H -0.04790177 0.01507523 -0.03107658 + SUM OF ATOMIC FORCES 0.01618306 0.04833700 -0.00540180 0.05125950 + + Centre of mass motion (COM): x = 0.0000005002 + y = 0.0000014369 + z = -0.0000000209 + + ******************************************************************************* + ENSEMBLE TYPE = NPT_F + STEP NUMBER = 9 + TIME [fs] = 4.500000 + CONSERVED QUANTITY [hartree] = -0.142312931454E+04 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 8.43 16.89 + ENERGY DRIFT PER ATOM [K] = -0.263797167463E+02 -0.397178397445E+02 + POTENTIAL ENERGY[hartree] = -0.143509423170E+04 -0.143562120480E+04 + KINETIC ENERGY [hartree] = 0.456403262637E+00 0.974828418974E+00 + TEMPERATURE [K] = 503.039 1074.437 + PRESSURE [bar] = -0.561811232165E+05 0.342412624194E+05 + BAROSTAT TEMP[K] = 0.917728123554E+03 0.413761860752E+03 + VOLUME[bohr^3] = 0.112722326079E+05 0.112785154319E+05 + CELL LNTHS[bohr] = 0.2055212E+02 0.2220937E+02 0.2479356E+02 + AVE. CELL LNTHS[bohr] = 0.2055888E+02 0.2221042E+02 0.2479757E+02 + CELL ANGLS[deg] = 0.9004483E+02 0.9509824E+02 0.9002181E+02 + AVE. CELL ANGLS[deg] = 0.9002495E+02 0.9508605E+02 0.9001193E+02 + ******************************************************************************* + + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 778044 cutoff [a.u.] 150.00 + count for grid 2: 351187 cutoff [a.u.] 50.00 + count for grid 3: 224367 cutoff [a.u.] 16.67 + count for grid 4: 98374 cutoff [a.u.] 5.56 + total gridlevel count : 1451972 + + PW_GRID| Information for grid number 41 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 150.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -60 59 Points: 120 + PW_GRID| Bounds 2 -62 62 Points: 125 + PW_GRID| Bounds 3 -72 71 Points: 144 + PW_GRID| Volume element (a.u.^3) 0.5217E-02 Volume (a.u.^3) 11268.7178 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 60000.0 60000 60000 + PW_GRID| G-Rays 500.0 500 500 + PW_GRID| Real Space Points 60000.0 72000 54000 + + PW_GRID| Information for grid number 42 + PW_GRID| Number of the reference grid 41 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 50.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -36 35 Points: 72 + PW_GRID| Bounds 2 -36 35 Points: 72 + PW_GRID| Bounds 3 -40 39 Points: 80 + PW_GRID| Volume element (a.u.^3) 0.2717E-01 Volume (a.u.^3) 11268.7178 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 11520.0 11592 11448 + PW_GRID| G-Rays 160.0 161 159 + PW_GRID| Real Space Points 11520.0 11520 11520 + + PW_GRID| Information for grid number 43 + PW_GRID| Number of the reference grid 41 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 16.7 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -20 19 Points: 40 + PW_GRID| Bounds 2 -22 22 Points: 45 + PW_GRID| Bounds 3 -22 22 Points: 45 + PW_GRID| Volume element (a.u.^3) 0.1391 Volume (a.u.^3) 11268.7178 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 2250.0 2320 2200 + PW_GRID| G-Rays 56.2 58 55 + PW_GRID| Real Space Points 2250.0 4050 2025 + + PW_GRID| Information for grid number 44 + PW_GRID| Number of the reference grid 41 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 6 6 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 5.6 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -12 11 Points: 24 + PW_GRID| Bounds 2 -12 11 Points: 24 + PW_GRID| Bounds 3 -13 13 Points: 27 + PW_GRID| Volume element (a.u.^3) 0.7246 Volume (a.u.^3) 11268.7178 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 432.0 456 384 + PW_GRID| G-Rays 18.0 19 16 + PW_GRID| Real Space Points 432.0 432 432 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 41 + RS_GRID| Bounds 1 -60 59 Points: 120 + RS_GRID| Bounds 2 -62 62 Points: 125 + RS_GRID| Bounds 3 -72 71 Points: 144 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 23 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 23 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 66.8 67 66 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 70.0 70 70 + + RS_GRID| Information for grid number 42 + RS_GRID| Bounds 1 -36 35 Points: 72 + RS_GRID| Bounds 2 -36 35 Points: 72 + RS_GRID| Bounds 3 -40 39 Points: 80 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 43 + RS_GRID| Bounds 1 -20 19 Points: 40 + RS_GRID| Bounds 2 -22 22 Points: 45 + RS_GRID| Bounds 3 -22 22 Points: 45 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 44 + RS_GRID| Bounds 1 -12 11 Points: 24 + RS_GRID| Bounds 2 -12 11 Points: 24 + RS_GRID| Bounds 3 -13 13 Points: 27 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + Number of electrons: 720 + Number of occupied orbitals: 360 + Number of molecular orbitals: 360 + + Number of orbital functions: 1984 + Number of independent orbital functions: 1984 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_ALL : diagonalization, state selective + Precond_solver : DEFAULT + stepsize : 0.15000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.15E+00 1.0 0.00004124 -1434.9368470314 -1.43E+03 + 2 OT DIIS 0.15E+00 1.2 0.00002774 -1434.9369346119 -8.76E-05 + 3 OT DIIS 0.15E+00 1.1 0.00001560 -1434.9369560584 -2.14E-05 + 4 OT DIIS 0.15E+00 1.2 0.00001268 -1434.9369627447 -6.69E-06 + 5 OT DIIS 0.15E+00 1.2 0.00000255 -1434.9369655674 -2.82E-06 + + *** SCF run converged in 5 steps *** + + + Electronic density on regular grids: -719.9999998248 0.0000001752 + Core density on regular grids: 719.9999999721 -0.0000000279 + Total charge density on r-space grids: 0.0000001473 + Total charge density g-space grids: 0.0000001473 + + Overlap energy of the core charge distribution: 0.00000366312598 + Self energy of the core charge distribution: -3620.51859390348045 + Core Hamiltonian energy: 1051.96661577948726 + Hartree energy: 1495.82616014483801 + Exchange-correlation energy: -361.64653099769527 + Dispersion energy: -0.56462025367560 + + Total energy: -1434.93696556740019 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 O 1 6.358315 -0.358315 + 2 N 2 4.806014 0.193986 + 3 N 2 5.065950 -0.065950 + 4 N 2 5.105600 -0.105600 + 5 N 2 5.180517 -0.180517 + 6 C 3 3.938146 0.061854 + 7 O 1 6.324030 -0.324030 + 8 N 2 5.083991 -0.083991 + 9 H 4 0.810165 0.189835 + 10 H 4 0.805454 0.194546 + 11 H 4 0.762971 0.237029 + 12 H 4 0.787878 0.212122 + 13 O 1 6.345359 -0.345359 + 14 N 2 4.818739 0.181261 + 15 N 2 5.092098 -0.092098 + 16 N 2 5.113366 -0.113366 + 17 N 2 5.144820 -0.144820 + 18 C 3 3.941313 0.058687 + 19 O 1 6.345817 -0.345817 + 20 N 2 5.070008 -0.070008 + 21 H 4 0.801206 0.198794 + 22 H 4 0.796541 0.203459 + 23 H 4 0.750788 0.249212 + 24 H 4 0.790284 0.209716 + 25 O 1 6.362058 -0.362058 + 26 N 2 4.799202 0.200798 + 27 N 2 5.090248 -0.090248 + 28 N 2 5.106762 -0.106762 + 29 N 2 5.138718 -0.138718 + 30 C 3 3.946264 0.053736 + 31 O 1 6.329335 -0.329335 + 32 N 2 5.075578 -0.075578 + 33 H 4 0.798808 0.201192 + 34 H 4 0.796292 0.203708 + 35 H 4 0.755946 0.244054 + 36 H 4 0.781709 0.218291 + 37 O 1 6.366980 -0.366980 + 38 N 2 4.796905 0.203095 + 39 N 2 5.091997 -0.091997 + 40 N 2 5.110690 -0.110690 + 41 N 2 5.158971 -0.158971 + 42 C 3 3.946494 0.053506 + 43 O 1 6.301226 -0.301226 + 44 N 2 5.082282 -0.082282 + 45 H 4 0.803849 0.196151 + 46 H 4 0.799596 0.200404 + 47 H 4 0.758573 0.241427 + 48 H 4 0.786652 0.213348 + 49 O 1 6.350264 -0.350264 + 50 N 2 4.799108 0.200892 + 51 N 2 5.082209 -0.082209 + 52 N 2 5.138177 -0.138177 + 53 N 2 5.155648 -0.155648 + 54 C 3 3.940004 0.059996 + 55 O 1 6.311304 -0.311304 + 56 N 2 5.067308 -0.067308 + 57 H 4 0.800394 0.199606 + 58 H 4 0.798343 0.201657 + 59 H 4 0.752216 0.247784 + 60 H 4 0.779953 0.220047 + 61 O 1 6.332285 -0.332285 + 62 N 2 4.791369 0.208631 + 63 N 2 5.087146 -0.087146 + 64 N 2 5.138199 -0.138199 + 65 N 2 5.168156 -0.168156 + 66 C 3 3.946832 0.053168 + 67 O 1 6.309615 -0.309615 + 68 N 2 5.063324 -0.063324 + 69 H 4 0.802345 0.197655 + 70 H 4 0.802594 0.197406 + 71 H 4 0.762547 0.237453 + 72 H 4 0.792361 0.207639 + 73 O 1 6.380325 -0.380325 + 74 N 2 4.817123 0.182877 + 75 N 2 5.066137 -0.066137 + 76 N 2 5.110619 -0.110619 + 77 N 2 5.178234 -0.178234 + 78 C 3 3.922554 0.077446 + 79 O 1 6.309172 -0.309172 + 80 N 2 5.064456 -0.064456 + 81 H 4 0.804194 0.195806 + 82 H 4 0.804417 0.195583 + 83 H 4 0.754979 0.245021 + 84 H 4 0.790452 0.209548 + 85 O 1 6.380943 -0.380943 + 86 N 2 4.797023 0.202977 + 87 N 2 5.093172 -0.093172 + 88 N 2 5.129442 -0.129442 + 89 N 2 5.159641 -0.159641 + 90 C 3 3.939619 0.060381 + 91 O 1 6.316087 -0.316087 + 92 N 2 5.069623 -0.069623 + 93 H 4 0.801965 0.198035 + 94 H 4 0.800856 0.199144 + 95 H 4 0.758612 0.241388 + 96 H 4 0.785188 0.214812 + 97 O 1 6.362859 -0.362859 + 98 N 2 4.801730 0.198270 + 99 N 2 5.077031 -0.077031 + 100 N 2 5.139139 -0.139139 + 101 N 2 5.162223 -0.162223 + 102 C 3 3.938528 0.061472 + 103 O 1 6.306322 -0.306322 + 104 N 2 5.079604 -0.079604 + 105 H 4 0.798023 0.201977 + 106 H 4 0.796317 0.203683 + 107 H 4 0.750307 0.249693 + 108 H 4 0.781540 0.218460 + 109 O 1 6.344762 -0.344762 + 110 N 2 4.798396 0.201604 + 111 N 2 5.085771 -0.085771 + 112 N 2 5.107770 -0.107770 + 113 N 2 5.184695 -0.184695 + 114 C 3 3.953882 0.046118 + 115 O 1 6.300980 -0.300980 + 116 N 2 5.064428 -0.064428 + 117 H 4 0.803487 0.196513 + 118 H 4 0.796779 0.203221 + 119 H 4 0.753615 0.246385 + 120 H 4 0.782736 0.217264 + 121 O 1 6.338921 -0.338921 + 122 N 2 4.796244 0.203756 + 123 N 2 5.079685 -0.079685 + 124 N 2 5.114507 -0.114507 + 125 N 2 5.182001 -0.182001 + 126 C 3 3.953877 0.046123 + 127 O 1 6.307807 -0.307807 + 128 N 2 5.064397 -0.064397 + 129 H 4 0.803505 0.196495 + 130 H 4 0.801365 0.198635 + 131 H 4 0.754275 0.245725 + 132 H 4 0.785255 0.214745 + 133 O 1 6.358646 -0.358646 + 134 N 2 4.791083 0.208917 + 135 N 2 5.100885 -0.100885 + 136 N 2 5.108649 -0.108649 + 137 N 2 5.162871 -0.162871 + 138 C 3 3.953142 0.046858 + 139 O 1 6.326727 -0.326727 + 140 N 2 5.059321 -0.059321 + 141 H 4 0.804014 0.195986 + 142 H 4 0.792856 0.207144 + 143 H 4 0.756789 0.243211 + 144 H 4 0.787812 0.212188 + 145 O 1 6.353085 -0.353085 + 146 N 2 4.762604 0.237396 + 147 N 2 5.116079 -0.116079 + 148 N 2 5.131106 -0.131106 + 149 N 2 5.141563 -0.141563 + 150 C 3 3.956350 0.043650 + 151 O 1 6.312228 -0.312228 + 152 N 2 5.082081 -0.082081 + 153 H 4 0.790868 0.209132 + 154 H 4 0.798458 0.201542 + 155 H 4 0.755434 0.244566 + 156 H 4 0.788323 0.211677 + 157 O 1 6.351389 -0.351389 + 158 N 2 4.813301 0.186699 + 159 N 2 5.083530 -0.083530 + 160 N 2 5.116125 -0.116125 + 161 N 2 5.159378 -0.159378 + 162 C 3 3.949554 0.050446 + 163 O 1 6.316650 -0.316650 + 164 N 2 5.077520 -0.077520 + 165 H 4 0.804759 0.195241 + 166 H 4 0.812196 0.187804 + 167 H 4 0.757455 0.242545 + 168 H 4 0.790406 0.209594 + 169 O 1 6.349924 -0.349924 + 170 N 2 4.824547 0.175453 + 171 N 2 5.117512 -0.117512 + 172 N 2 5.095521 -0.095521 + 173 N 2 5.141545 -0.141545 + 174 C 3 3.948862 0.051138 + 175 O 1 6.324818 -0.324818 + 176 N 2 5.074304 -0.074304 + 177 H 4 0.802410 0.197590 + 178 H 4 0.793536 0.206464 + 179 H 4 0.761488 0.238512 + 180 H 4 0.783478 0.216522 + 181 O 1 6.361232 -0.361232 + 182 N 2 4.762429 0.237571 + 183 N 2 5.082428 -0.082428 + 184 N 2 5.141753 -0.141753 + 185 N 2 5.156378 -0.156378 + 186 C 3 3.952688 0.047312 + 187 O 1 6.302568 -0.302568 + 188 N 2 5.065956 -0.065956 + 189 H 4 0.806720 0.193280 + 190 H 4 0.794878 0.205122 + 191 H 4 0.759519 0.240481 + 192 H 4 0.788478 0.211522 + # Total charge 720.000000 0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Net charge + 1 O 1 6.000 6.715 -0.715 + 2 N 2 5.000 4.865 0.135 + 3 N 2 5.000 5.146 -0.146 + 4 N 2 5.000 5.127 -0.127 + 5 N 2 5.000 5.296 -0.296 + 6 C 3 4.000 3.767 0.233 + 7 O 1 6.000 6.698 -0.698 + 8 N 2 5.000 5.719 -0.719 + 9 H 4 1.000 0.445 0.555 + 10 H 4 1.000 0.377 0.623 + 11 H 4 1.000 0.433 0.567 + 12 H 4 1.000 0.413 0.587 + 13 O 1 6.000 6.699 -0.699 + 14 N 2 5.000 4.871 0.129 + 15 N 2 5.000 5.157 -0.157 + 16 N 2 5.000 5.138 -0.138 + 17 N 2 5.000 5.271 -0.271 + 18 C 3 4.000 3.770 0.230 + 19 O 1 6.000 6.713 -0.713 + 20 N 2 5.000 5.721 -0.721 + 21 H 4 1.000 0.440 0.560 + 22 H 4 1.000 0.379 0.621 + 23 H 4 1.000 0.420 0.580 + 24 H 4 1.000 0.411 0.589 + 25 O 1 6.000 6.713 -0.713 + 26 N 2 5.000 4.856 0.144 + 27 N 2 5.000 5.154 -0.154 + 28 N 2 5.000 5.137 -0.137 + 29 N 2 5.000 5.266 -0.266 + 30 C 3 4.000 3.769 0.231 + 31 O 1 6.000 6.704 -0.704 + 32 N 2 5.000 5.732 -0.732 + 33 H 4 1.000 0.437 0.563 + 34 H 4 1.000 0.379 0.621 + 35 H 4 1.000 0.426 0.574 + 36 H 4 1.000 0.410 0.590 + 37 O 1 6.000 6.715 -0.715 + 38 N 2 5.000 4.854 0.146 + 39 N 2 5.000 5.153 -0.153 + 40 N 2 5.000 5.139 -0.139 + 41 N 2 5.000 5.286 -0.286 + 42 C 3 4.000 3.773 0.227 + 43 O 1 6.000 6.692 -0.692 + 44 N 2 5.000 5.712 -0.712 + 45 H 4 1.000 0.448 0.552 + 46 H 4 1.000 0.383 0.617 + 47 H 4 1.000 0.428 0.572 + 48 H 4 1.000 0.415 0.585 + 49 O 1 6.000 6.704 -0.704 + 50 N 2 5.000 4.856 0.144 + 51 N 2 5.000 5.146 -0.146 + 52 N 2 5.000 5.158 -0.158 + 53 N 2 5.000 5.276 -0.276 + 54 C 3 4.000 3.769 0.231 + 55 O 1 6.000 6.704 -0.704 + 56 N 2 5.000 5.713 -0.713 + 57 H 4 1.000 0.442 0.558 + 58 H 4 1.000 0.382 0.618 + 59 H 4 1.000 0.421 0.579 + 60 H 4 1.000 0.415 0.585 + 61 O 1 6.000 6.701 -0.701 + 62 N 2 5.000 4.847 0.153 + 63 N 2 5.000 5.155 -0.155 + 64 N 2 5.000 5.154 -0.154 + 65 N 2 5.000 5.287 -0.287 + 66 C 3 4.000 3.778 0.222 + 67 O 1 6.000 6.697 -0.697 + 68 N 2 5.000 5.704 -0.704 + 69 H 4 1.000 0.441 0.559 + 70 H 4 1.000 0.380 0.620 + 71 H 4 1.000 0.434 0.566 + 72 H 4 1.000 0.420 0.580 + 73 O 1 6.000 6.724 -0.724 + 74 N 2 5.000 4.874 0.126 + 75 N 2 5.000 5.149 -0.149 + 76 N 2 5.000 5.136 -0.136 + 77 N 2 5.000 5.301 -0.301 + 78 C 3 4.000 3.758 0.242 + 79 O 1 6.000 6.699 -0.699 + 80 N 2 5.000 5.713 -0.713 + 81 H 4 1.000 0.441 0.559 + 82 H 4 1.000 0.381 0.619 + 83 H 4 1.000 0.425 0.575 + 84 H 4 1.000 0.421 0.579 + 85 O 1 6.000 6.718 -0.718 + 86 N 2 5.000 4.851 0.149 + 87 N 2 5.000 5.153 -0.153 + 88 N 2 5.000 5.153 -0.153 + 89 N 2 5.000 5.286 -0.286 + 90 C 3 4.000 3.775 0.225 + 91 O 1 6.000 6.698 -0.698 + 92 N 2 5.000 5.724 -0.724 + 93 H 4 1.000 0.437 0.563 + 94 H 4 1.000 0.381 0.619 + 95 H 4 1.000 0.427 0.573 + 96 H 4 1.000 0.412 0.588 + 97 O 1 6.000 6.705 -0.705 + 98 N 2 5.000 4.866 0.134 + 99 N 2 5.000 5.148 -0.148 + 100 N 2 5.000 5.157 -0.157 + 101 N 2 5.000 5.283 -0.283 + 102 C 3 4.000 3.766 0.234 + 103 O 1 6.000 6.693 -0.693 + 104 N 2 5.000 5.722 -0.722 + 105 H 4 1.000 0.435 0.565 + 106 H 4 1.000 0.385 0.615 + 107 H 4 1.000 0.425 0.575 + 108 H 4 1.000 0.416 0.584 + 109 O 1 6.000 6.693 -0.693 + 110 N 2 5.000 4.851 0.149 + 111 N 2 5.000 5.162 -0.162 + 112 N 2 5.000 5.126 -0.126 + 113 N 2 5.000 5.305 -0.305 + 114 C 3 4.000 3.785 0.215 + 115 O 1 6.000 6.696 -0.696 + 116 N 2 5.000 5.709 -0.709 + 117 H 4 1.000 0.440 0.560 + 118 H 4 1.000 0.382 0.618 + 119 H 4 1.000 0.424 0.576 + 120 H 4 1.000 0.422 0.578 + 121 O 1 6.000 6.705 -0.705 + 122 N 2 5.000 4.848 0.152 + 123 N 2 5.000 5.156 -0.156 + 124 N 2 5.000 5.143 -0.143 + 125 N 2 5.000 5.292 -0.292 + 126 C 3 4.000 3.786 0.214 + 127 O 1 6.000 6.700 -0.700 + 128 N 2 5.000 5.712 -0.712 + 129 H 4 1.000 0.443 0.557 + 130 H 4 1.000 0.383 0.617 + 131 H 4 1.000 0.427 0.573 + 132 H 4 1.000 0.412 0.588 + 133 O 1 6.000 6.699 -0.699 + 134 N 2 5.000 4.852 0.148 + 135 N 2 5.000 5.165 -0.165 + 136 N 2 5.000 5.139 -0.139 + 137 N 2 5.000 5.288 -0.288 + 138 C 3 4.000 3.781 0.219 + 139 O 1 6.000 6.708 -0.708 + 140 N 2 5.000 5.708 -0.708 + 141 H 4 1.000 0.440 0.560 + 142 H 4 1.000 0.380 0.620 + 143 H 4 1.000 0.424 0.576 + 144 H 4 1.000 0.419 0.581 + 145 O 1 6.000 6.713 -0.713 + 146 N 2 5.000 4.831 0.169 + 147 N 2 5.000 5.170 -0.170 + 148 N 2 5.000 5.154 -0.154 + 149 N 2 5.000 5.269 -0.269 + 150 C 3 4.000 3.783 0.217 + 151 O 1 6.000 6.711 -0.711 + 152 N 2 5.000 5.711 -0.711 + 153 H 4 1.000 0.430 0.570 + 154 H 4 1.000 0.379 0.621 + 155 H 4 1.000 0.427 0.573 + 156 H 4 1.000 0.414 0.586 + 157 O 1 6.000 6.704 -0.704 + 158 N 2 5.000 4.865 0.135 + 159 N 2 5.000 5.155 -0.155 + 160 N 2 5.000 5.149 -0.149 + 161 N 2 5.000 5.273 -0.273 + 162 C 3 4.000 3.774 0.226 + 163 O 1 6.000 6.700 -0.700 + 164 N 2 5.000 5.724 -0.724 + 165 H 4 1.000 0.441 0.559 + 166 H 4 1.000 0.381 0.619 + 167 H 4 1.000 0.426 0.574 + 168 H 4 1.000 0.410 0.590 + 169 O 1 6.000 6.709 -0.709 + 170 N 2 5.000 4.862 0.138 + 171 N 2 5.000 5.173 -0.173 + 172 N 2 5.000 5.131 -0.131 + 173 N 2 5.000 5.269 -0.269 + 174 C 3 4.000 3.778 0.222 + 175 O 1 6.000 6.703 -0.703 + 176 N 2 5.000 5.721 -0.721 + 177 H 4 1.000 0.442 0.558 + 178 H 4 1.000 0.378 0.622 + 179 H 4 1.000 0.431 0.569 + 180 H 4 1.000 0.410 0.590 + 181 O 1 6.000 6.713 -0.713 + 182 N 2 5.000 4.837 0.163 + 183 N 2 5.000 5.159 -0.159 + 184 N 2 5.000 5.152 -0.152 + 185 N 2 5.000 5.280 -0.280 + 186 C 3 4.000 3.781 0.219 + 187 O 1 6.000 6.700 -0.700 + 188 N 2 5.000 5.709 -0.709 + 189 H 4 1.000 0.445 0.555 + 190 H 4 1.000 0.381 0.619 + 191 H 4 1.000 0.428 0.572 + 192 H 4 1.000 0.414 0.586 + + Total Charge -0.000 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1434.936965694253331 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O -0.00682641 -0.00332469 -0.00679580 + 2 2 N -0.00520985 0.00323346 -0.01346552 + 3 2 N -0.00276994 -0.00543559 -0.03058461 + 4 2 N 0.02163751 0.02179120 0.01693929 + 5 2 N -0.00151080 0.00152125 0.01197257 + 6 3 C -0.02064733 -0.02532250 0.01603505 + 7 1 O -0.04048980 0.00669349 0.01940657 + 8 2 N 0.05907713 0.04594833 -0.07523886 + 9 4 H 0.02819821 -0.06091789 0.03375540 + 10 4 H 0.03354350 -0.02227300 -0.00965258 + 11 4 H -0.02909102 0.03735244 0.06778030 + 12 4 H -0.05051191 -0.01355666 -0.03134477 + 13 1 O -0.00608907 0.00518196 0.00254681 + 14 2 N 0.00731037 -0.00815488 -0.01274143 + 15 2 N -0.00995740 0.00268109 0.01590195 + 16 2 N 0.01458718 -0.00740914 -0.00199413 + 17 2 N -0.01505130 0.01060933 -0.03647148 + 18 3 C 0.01846506 -0.01030521 0.02419980 + 19 1 O 0.02950934 0.04357897 0.00574602 + 20 2 N -0.02882628 0.01784087 0.03360625 + 21 4 H -0.02636899 -0.06867225 -0.01730643 + 22 4 H -0.03856637 -0.03391880 -0.00985099 + 23 4 H 0.02301574 0.05513772 -0.05940102 + 24 4 H 0.04254461 -0.01833385 0.04164799 + 25 1 O 0.00896630 -0.00193020 0.00826794 + 26 2 N 0.01321275 0.00626654 0.00456461 + 27 2 N -0.00929517 -0.00642314 0.00918629 + 28 2 N 0.02266199 0.01514934 0.00058553 + 29 2 N -0.02361600 -0.01763831 -0.02492445 + 30 3 C 0.00643808 0.01512357 0.01278734 + 31 1 O 0.02414161 -0.04228347 0.00176692 + 32 2 N -0.04237459 -0.01254503 0.04677360 + 33 4 H -0.02349335 0.06583077 -0.02580125 + 34 4 H -0.03526912 0.02335960 -0.00123359 + 35 4 H 0.02926374 -0.04877410 -0.06361379 + 36 4 H 0.04890159 0.01103331 0.03125588 + 37 1 O 0.00013879 0.01285255 -0.00237691 + 38 2 N -0.00297191 0.00732220 0.00544789 + 39 2 N 0.00309897 0.00227184 0.00013040 + 40 2 N -0.00957134 -0.00044559 -0.00661631 + 41 2 N 0.01396851 0.00173053 -0.01421752 + 42 3 C -0.01377436 0.00257889 0.01390782 + 43 1 O -0.05343813 -0.01451921 0.02585079 + 44 2 N 0.05872449 -0.04925328 -0.06358554 + 45 4 H 0.04001012 0.06140027 0.02084591 + 46 4 H 0.02911724 0.03717708 -0.00707423 + 47 4 H -0.03257214 -0.04715297 0.06153690 + 48 4 H -0.04337492 0.01741734 -0.04106346 + 49 1 O 0.00137569 -0.01394286 -0.02702992 + 50 2 N -0.00613042 -0.00038725 0.01977750 + 51 2 N 0.02262050 0.01461255 0.01837179 + 52 2 N 0.01378477 0.01130618 -0.01228915 + 53 2 N -0.02251434 -0.01890593 0.01757615 + 54 3 C -0.03704068 -0.01790176 -0.02463895 + 55 1 O -0.03785821 0.02780811 0.00739732 + 56 2 N 0.05243615 0.03017307 -0.03527311 + 57 4 H 0.03418834 -0.06615671 0.01471902 + 58 4 H 0.03565559 -0.02796648 -0.00296253 + 59 4 H -0.03043863 0.04672577 0.06192138 + 60 4 H -0.04633117 -0.00562791 -0.04309536 + 61 1 O 0.00322211 -0.00441441 0.05242871 + 62 2 N -0.02031379 0.01818531 -0.06298273 + 63 2 N 0.02082601 -0.01385213 0.00478979 + 64 2 N 0.00140002 -0.00385258 -0.01493722 + 65 2 N 0.01374529 -0.00362148 -0.01473699 + 66 3 C -0.02447098 0.00885471 0.04747192 + 67 1 O 0.05301668 0.01871347 -0.02911648 + 68 2 N -0.07481462 0.02356761 0.06782324 + 69 4 H -0.03903274 -0.05551872 -0.02752146 + 70 4 H -0.02318087 -0.03891651 0.01008269 + 71 4 H 0.03419767 0.04966657 -0.05808896 + 72 4 H 0.05313405 0.00270198 0.04139067 + 73 1 O 0.01156930 0.01049455 -0.02027423 + 74 2 N 0.00588659 0.00138689 0.02543332 + 75 2 N -0.00174554 0.00605321 0.02629768 + 76 2 N -0.01914356 -0.01990620 0.00686514 + 77 2 N -0.00249516 0.00437139 -0.05341547 + 78 3 C 0.03424223 0.01671436 0.02218494 + 79 1 O 0.04892947 -0.01579602 -0.01336217 + 80 2 N -0.06792135 -0.04377556 0.04257679 + 81 4 H -0.02415441 0.06854674 -0.01551949 + 82 4 H -0.03606229 0.03010838 -0.00487124 + 83 4 H 0.03010270 -0.05599443 -0.05518582 + 84 4 H 0.04386883 0.02275613 0.04059151 + 85 1 O -0.01487425 0.00070166 -0.01040393 + 86 2 N 0.00197793 0.00510864 -0.00429974 + 87 2 N 0.00155280 0.00618626 0.00805727 + 88 2 N -0.00603587 0.00050482 -0.01768624 + 89 2 N 0.00840577 -0.00300277 0.02047135 + 90 3 C 0.01535761 -0.01139443 -0.00840167 + 91 1 O -0.03541039 -0.03655576 -0.00402099 + 92 2 N 0.05439160 -0.02210314 -0.05313165 + 93 4 H 0.02227173 0.06185315 0.03407098 + 94 4 H 0.03473169 0.03199794 0.00618634 + 95 4 H -0.02839012 -0.05048031 0.06195429 + 96 4 H -0.04369556 0.01967815 -0.03945718 + 97 1 O 0.01428288 0.00132665 -0.01391385 + 98 2 N -0.02311917 -0.00312157 0.02549609 + 99 2 N 0.00897045 0.00864485 0.01162331 + 100 2 N 0.00833342 0.00082679 0.00093522 + 101 2 N -0.04353649 -0.02191721 0.01596074 + 102 3 C 0.03668259 0.01012484 -0.04099633 + 103 1 O -0.04105075 0.04441246 0.01079031 + 104 2 N 0.06763487 0.02245160 -0.03897301 + 105 4 H 0.02761374 -0.06713893 0.01715358 + 106 4 H 0.02937477 -0.03613999 -0.00993893 + 107 4 H -0.03584172 0.05452393 0.05623011 + 108 4 H -0.04838154 -0.01771808 -0.03686774 + 109 1 O 0.01562999 -0.00497580 0.01838459 + 110 2 N -0.01949817 0.01385824 -0.04956258 + 111 2 N 0.04646251 -0.03299212 0.03872393 + 112 2 N -0.02425975 0.00981663 0.00856518 + 113 2 N -0.01354707 0.01875108 0.00021440 + 114 3 C -0.00786516 -0.00398675 -0.01262421 + 115 1 O 0.05120126 0.02633573 -0.01101338 + 116 2 N -0.06369087 0.04218245 0.04986749 + 117 4 H -0.02825537 -0.06203560 -0.02548717 + 118 4 H -0.03528634 -0.02763811 -0.00196705 + 119 4 H 0.02929759 0.05117381 -0.05837119 + 120 4 H 0.04341860 -0.02670870 0.04602555 + 121 1 O 0.00659293 0.00234522 0.03848956 + 122 2 N -0.02464398 -0.01621477 -0.05654694 + 123 2 N 0.02973206 0.02433849 0.03186051 + 124 2 N -0.01147530 -0.01288445 -0.01199085 + 125 2 N -0.01506307 -0.00385710 0.02681618 + 126 3 C 0.02030110 0.01288499 -0.02014586 + 127 1 O 0.04339087 -0.02893693 -0.01662668 + 128 2 N -0.04638907 -0.02664875 0.05676711 + 129 4 H -0.04665812 0.05906135 -0.01300553 + 130 4 H -0.03560692 0.03295358 -0.00752069 + 131 4 H 0.03195125 -0.05113147 -0.05793900 + 132 4 H 0.05163598 0.01419349 0.02816841 + 133 1 O 0.00501783 0.00803002 -0.01285029 + 134 2 N -0.00358145 -0.00931769 0.01866450 + 135 2 N 0.00471656 0.00544770 0.00988217 + 136 2 N -0.01119566 0.00299874 -0.00047245 + 137 2 N 0.00170001 0.00186003 -0.03692213 + 138 3 C 0.01142777 -0.00438807 0.01934120 + 139 1 O -0.04928611 -0.02172673 0.01115585 + 140 2 N 0.04949892 -0.03144893 -0.03991286 + 141 4 H 0.03604923 0.06249677 0.02193440 + 142 4 H 0.03705573 0.02960811 0.00195026 + 143 4 H -0.03006401 -0.05148988 0.05817905 + 144 4 H -0.04266902 0.01938403 -0.04410542 + 145 1 O -0.00093044 0.00369097 -0.03925559 + 146 2 N 0.00531661 0.00966541 0.01625881 + 147 2 N -0.03329755 -0.02743235 0.02662102 + 148 2 N -0.02375588 -0.01752515 -0.01925354 + 149 2 N 0.01793163 0.01091642 -0.00355935 + 150 3 C 0.04557523 0.03325775 0.00873220 + 151 1 O -0.04953116 0.02872478 0.01272607 + 152 2 N 0.06898971 0.02253471 -0.05273645 + 153 4 H 0.02377974 -0.06624254 0.02694192 + 154 4 H 0.03903370 -0.02389054 -0.00032245 + 155 4 H -0.02909853 0.05598146 0.05625127 + 156 4 H -0.04975153 -0.00814849 -0.03716268 + 157 1 O -0.01300168 -0.00614793 0.01842730 + 158 2 N 0.01185719 -0.00937744 -0.04352539 + 159 2 N -0.00361690 0.00347846 0.01737824 + 160 2 N 0.00821644 -0.00608261 -0.01776403 + 161 2 N 0.00146848 -0.00082407 0.01051124 + 162 3 C -0.00173419 0.00922766 0.02989331 + 163 1 O 0.03466301 0.02758364 -0.01509290 + 164 2 N -0.06153668 0.02258534 0.05459745 + 165 4 H -0.02814344 -0.06806320 -0.01486453 + 166 4 H -0.03069446 -0.03335619 0.00096667 + 167 4 H 0.03078765 0.05624813 -0.05450861 + 168 4 H 0.05458854 -0.01311219 0.02232708 + 169 1 O 0.00194265 0.00669538 0.03313321 + 170 2 N 0.01509862 0.01450586 -0.03605380 + 171 2 N -0.01448409 -0.01058051 0.01793939 + 172 2 N 0.04045372 0.02944644 0.00375495 + 173 2 N -0.04039993 -0.02443767 -0.01865905 + 174 3 C -0.01561344 -0.01976627 0.01670022 + 175 1 O 0.03859857 -0.03235737 -0.01173132 + 176 2 N -0.05123032 -0.03356167 0.05085563 + 177 4 H -0.02757779 0.06531371 -0.02065609 + 178 4 H -0.03771218 0.02792850 0.00208745 + 179 4 H 0.02950056 -0.05026774 -0.06190456 + 180 4 H 0.04538164 0.01745354 0.03350022 + 181 1 O -0.00992027 0.00928879 -0.00787935 + 182 2 N 0.05019817 -0.03334805 0.00457189 + 183 2 N -0.06739188 0.04417978 0.02023040 + 184 2 N -0.00281898 0.01110541 -0.01393369 + 185 2 N 0.00440093 -0.01274695 0.00446930 + 186 3 C 0.01742715 -0.01223146 -0.02326173 + 187 1 O -0.06652708 -0.01554136 0.02221470 + 188 2 N 0.06601132 -0.03030872 -0.07264258 + 189 4 H 0.03597481 0.06256403 0.01827594 + 190 4 H 0.03269787 0.03448276 0.01905291 + 191 4 H -0.01826594 -0.05847355 0.05259890 + 192 4 H -0.04888638 0.01499857 -0.03189659 + SUM OF ATOMIC FORCES 0.01668250 0.04684589 -0.00739280 0.05027422 + + Centre of mass motion (COM): x = 0.0000005989 + y = 0.0000017226 + z = -0.0000000592 + + ******************************************************************************* + ENSEMBLE TYPE = NPT_F + STEP NUMBER = 10 + TIME [fs] = 5.000000 + CONSERVED QUANTITY [hartree] = -0.142312873531E+04 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 8.46 16.05 + ENERGY DRIFT PER ATOM [K] = -0.254270752567E+02 -0.382887632958E+02 + POTENTIAL ENERGY[hartree] = -0.143493696569E+04 -0.143555278089E+04 + KINETIC ENERGY [hartree] = 0.298943461223E+00 0.907239923199E+00 + TEMPERATURE [K] = 329.490 999.942 + PRESSURE [bar] = -0.624165374521E+05 0.245754824323E+05 + BAROSTAT TEMP[K] = 0.122170869684E+04 0.494556544360E+03 + VOLUME[bohr^3] = 0.112687178389E+05 0.112775356726E+05 + CELL LNTHS[bohr] = 0.2054925E+02 0.2220775E+02 0.2479122E+02 + AVE. CELL LNTHS[bohr] = 0.2055792E+02 0.2221015E+02 0.2479693E+02 + CELL ANGLS[deg] = 0.9004974E+02 0.9510163E+02 0.9002439E+02 + AVE. CELL ANGLS[deg] = 0.9002743E+02 0.9508761E+02 0.9001318E+02 + ******************************************************************************* + + + ------------------------------------------------------------------------------- + - - + - DBCSR STATISTICS - + - - + ------------------------------------------------------------------------------- + COUNTER TOTAL BLAS SMM ACC + flops 5 x 8 x 8 450560 0.0% 100.0% 0.0% + flops 13 x 8 x 8 2342912 0.0% 100.0% 0.0% + flops 5 x 32 x 32 79298560 0.0% 100.0% 0.0% + flops 40 x 40 x 40 104320000 0.0% 100.0% 0.0% + flops 13 x 32 x 32 412352512 0.0% 100.0% 0.0% + flops 5 x 8 x 5 548864000 0.0% 100.0% 0.0% + flops 5 x 5 x 40 561600000 0.0% 100.0% 0.0% + flops 40 x 40 x 64 834560000 0.0% 100.0% 0.0% + flops 40 x 64 x 40 834560000 0.0% 100.0% 0.0% + flops 64 x 40 x 40 834560000 0.0% 100.0% 0.0% + flops 40 x 40 x 328 971929600 0.0% 100.0% 0.0% + flops 40 x 40 x 331 980819200 0.0% 100.0% 0.0% + flops 40 x 40 x 333 986745600 0.0% 100.0% 0.0% + flops 328 x 40 x 40 1186048000 0.0% 100.0% 0.0% + flops 331 x 40 x 40 1196896000 0.0% 100.0% 0.0% + flops 333 x 40 x 40 1204128000 0.0% 100.0% 0.0% + flops 5 x 8 x 13 2854092800 0.0% 100.0% 0.0% + flops 13 x 8 x 5 2854092800 0.0% 100.0% 0.0% + flops 5 x 13 x 40 2875392000 0.0% 100.0% 0.0% + flops 13 x 5 x 40 2875392000 0.0% 100.0% 0.0% + flops 5 x 5 x 64 4492800000 0.0% 100.0% 0.0% + flops 64 x 64 x 40 6676480000 0.0% 100.0% 0.0% + flops 40 x 64 x 64 6676480000 0.0% 100.0% 0.0% + flops 64 x 40 x 64 6676480000 0.0% 100.0% 0.0% + flops 40 x 64 x 328 7775436800 0.0% 100.0% 0.0% + flops 64 x 40 x 328 7775436800 0.0% 100.0% 0.0% + flops 40 x 64 x 331 7846553600 0.0% 100.0% 0.0% + flops 64 x 40 x 331 7846553600 0.0% 100.0% 0.0% + flops 40 x 64 x 333 7893964800 0.0% 100.0% 0.0% + flops 64 x 40 x 333 7893964800 0.0% 100.0% 0.0% + flops 328 x 40 x 328 8537866240 0.0% 100.0% 0.0% + flops 331 x 40 x 328 8615956480 0.0% 100.0% 0.0% + flops 328 x 40 x 331 8615956480 0.0% 100.0% 0.0% + flops 328 x 40 x 333 8668016640 0.0% 100.0% 0.0% + flops 333 x 40 x 328 8668016640 0.0% 100.0% 0.0% + flops 331 x 40 x 331 8694760960 0.0% 100.0% 0.0% + flops 331 x 40 x 333 8747297280 0.0% 100.0% 0.0% + flops 333 x 40 x 331 8747297280 0.0% 100.0% 0.0% + flops 333 x 40 x 333 8800151040 0.0% 100.0% 0.0% + flops 328 x 40 x 64 9488384000 0.0% 100.0% 0.0% + flops 328 x 64 x 40 9488384000 0.0% 100.0% 0.0% + flops 331 x 40 x 64 9575168000 0.0% 100.0% 0.0% + flops 331 x 64 x 40 9575168000 0.0% 100.0% 0.0% + flops 333 x 64 x 40 9633024000 0.0% 100.0% 0.0% + flops 333 x 40 x 64 9633024000 0.0% 100.0% 0.0% + flops 13 x 8 x 13 14841282560 0.0% 100.0% 0.0% + flops 13 x 13 x 40 15068851200 0.0% 100.0% 0.0% + flops 5 x 13 x 64 23003136000 0.0% 100.0% 0.0% + flops 13 x 5 x 64 23003136000 0.0% 100.0% 0.0% + flops 5 x 32 x 5 24150016000 0.0% 100.0% 0.0% + flops 64 x 64 x 64 53411840000 0.0% 100.0% 0.0% + flops 64 x 64 x 328 62203494400 0.0% 100.0% 0.0% + flops 64 x 64 x 331 62772428800 0.0% 100.0% 0.0% + flops 64 x 64 x 333 63151718400 0.0% 100.0% 0.0% + flops 328 x 64 x 328 68302929920 0.0% 100.0% 0.0% + flops 331 x 64 x 328 68927651840 0.0% 100.0% 0.0% + flops 328 x 64 x 331 68927651840 0.0% 100.0% 0.0% + flops 333 x 64 x 328 69344133120 0.0% 100.0% 0.0% + flops 328 x 64 x 333 69344133120 0.0% 100.0% 0.0% + flops 331 x 64 x 331 69558087680 0.0% 100.0% 0.0% + flops 333 x 64 x 331 69978378240 0.0% 100.0% 0.0% + flops 331 x 64 x 333 69978378240 0.0% 100.0% 0.0% + flops 333 x 64 x 333 70401208320 0.0% 100.0% 0.0% + flops 328 x 64 x 64 75907072000 0.0% 100.0% 0.0% + flops 331 x 64 x 64 76601344000 0.0% 100.0% 0.0% + flops 333 x 64 x 64 77064192000 0.0% 100.0% 0.0% + flops 13 x 13 x 64 120550809600 0.0% 100.0% 0.0% + flops 5 x 32 x 13 125580083200 0.0% 100.0% 0.0% + flops 13 x 32 x 5 125580083200 0.0% 100.0% 0.0% + flops 13 x 32 x 13 653016432640 0.0% 100.0% 0.0% + flops inhomo. stacks 0 0.0% 0.0% 0.0% + flops total 2.449910E+12 0.0% 100.0% 0.0% + flops max/rank 73.688059E+09 0.0% 100.0% 0.0% + matmuls inhomo. stacks 0 0.0% 0.0% 0.0% + matmuls total 163677960 0.0% 100.0% 0.0% + number of processed stacks 906900 0.0% 100.0% 0.0% + average stack size 0.0 180.5 0.0 + marketing flops 2.650933E+12 + ------------------------------------------------------------------------------- + # multiplications 2583 + max memory usage/rank 167.489536E+06 + # max total images/rank 1 + # max 3D layers 1 + # MPI messages exchanged 929880 + MPI messages size (bytes): + total size 170.458087E+09 + min size 0.000000E+00 + max size 887.112000E+03 + average size 183.311922E+03 + MPI breakdown and total messages size (bytes): + size <= 128 5610 0 + 128 < size <= 8192 0 0 + 8192 < size <= 32768 395430 11383864320 + 32768 < size <= 131072 70650 7475712000 + 131072 < size <= 4194304 458190 151599185920 + 4194304 < size <= 16777216 0 0 + 16777216 < size 0 0 + ------------------------------------------------------------------------------- + - - + - DBCSR MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 237 + MP_Bcast 71 12. + MP_Allreduce 13723 21. + MP_Alltoall 10665 36790. + MP_Wait 165312 + MP_ISend 61948 80454. + MP_IRecv 61948 79063. + MP_Memory 84574 + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 160 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 778084 cutoff [a.u.] 150.00 + count for grid 2: 351208 cutoff [a.u.] 50.00 + count for grid 3: 224403 cutoff [a.u.] 16.67 + count for grid 4: 98385 cutoff [a.u.] 5.56 + total gridlevel count : 1452080 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 44 + MP_Bcast 7353 100524. + MP_Allreduce 12729 589. + MP_Sync 44 + MP_Alltoall 2780 2253286. + MP_SendRecv 1540 3591. + MP_ISendRecv 26040 42672. + MP_Wait 39472 + MP_ISend 12264 106583. + MP_IRecv 12264 106583. + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 7.1, the CP2K developers group (2019). + CP2K is freely available from https://www.cp2k.org/ . + + Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. + Electronic Structure Calculations on Graphics Processing Units, John + Wiley & Sons, Ltd, 173-190 (2016). + GPU-Accelerated Sparse Matrix-Matrix Multiplication for + Linear Scaling Density Functional Theory. + https://dx.doi.org/10.1002/9781118670712.ch8 + + Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. + PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). + Sparse matrix multiplication: The distributed block-compressed sparse + row library. + https://dx.doi.org/10.1016/j.parco.2014.03.012 + + Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. + WIREs Comput Mol Sci., 4 (1), 15-25 (2014). + CP2K: atomistic simulations of condensed matter systems. + https://dx.doi.org/10.1002/wcms.1159 + + Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T; + Heinecke, A; Bungartz, H; Lederer, H. + Journal of Physics: Condensed Matter, 26 (21), (2014). + The ELPA library: scalable parallel eigenvalue solutions for + electronic structure + theory and computational science. + https://dx.doi.org/10.1088/0953-8984/26/21/213201 + + Grimme, S; Ehrlich, S; Goerigk, L. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). + Effect of the damping function in dispersion corrected density functional theory. + https://dx.doi.org/10.1002/jcc.21759 + + Grimme, S; Antony, J; Ehrlich, S; Krieg, H. + JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010). + A consistent and accurate ab initio parametrization of density + functional dispersion correction (DFT-D) for the 94 elements H-Pu. + https://dx.doi.org/10.1063/1.3382344 + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). + Gaussian basis sets for accurate calculations on molecular systems in + gas and condensed phases. + https://dx.doi.org/10.1063/1.2770708 + + Krack, M. + THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). + Pseudopotentials for H to Kr optimized for gradient-corrected + exchange-correlation functionals. + https://dx.doi.org/10.1007/s00214-005-0655-y + + VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; + Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). + QUICKSTEP: Fast and accurate density functional calculations using a + mixed Gaussian and plane waves approach. + https://dx.doi.org/10.1016/j.cpc.2004.12.014 + + Frigo, M; Johnson, SG. + PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). + The design and implementation of FFTW3. + https://dx.doi.org/10.1109/JPROC.2004.840301 + + Kolafa, J. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004). + Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. + https://dx.doi.org/10.1002/jcc.10385 + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). + An efficient orbital transformation method for electronic structure + calculations. + https://dx.doi.org/10.1063/1.1543154 + + Hartwigsen, C; Goedecker, S; Hutter, J. + PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). + Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. + https://dx.doi.org/10.1103/PhysRevB.58.3641 + + Lippert, G; Hutter, J; Parrinello, M. + MOLECULAR PHYSICS, 92 (3), 477-487 (1997). + A hybrid Gaussian and plane wave density functional scheme. + https://dx.doi.org/10.1080/002689797170220 + + Perdew, JP; Burke, K; Ernzerhof, M. + PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). + Generalized gradient approximation made simple. + https://dx.doi.org/10.1103/PhysRevLett.77.3865 + + Goedecker, S; Teter, M; Hutter, J. + PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). + Separable dual-space Gaussian pseudopotentials. + https://dx.doi.org/10.1103/PhysRevB.54.1703 + + NOSE, S. JOURNAL OF CHEMICAL PHYSICS, 81 (1), 511-519 (1984). + A UNIFIED FORMULATION OF THE CONSTANT TEMPERATURE MOLECULAR-DYNAMICS + METHODS. + https://dx.doi.org/10.1063/1.447334 + + NOSE, S. MOLECULAR PHYSICS, 52 (2), 255-268 (1984). + A MOLECULAR-DYNAMICS METHOD FOR SIMULATIONS IN THE CANONICAL ENSEMBLE. + https://dx.doi.org/10.1080/00268978400101201 + + + ------------------------------------------------------------------------------- + - - + - T I M I N G - + - - + ------------------------------------------------------------------------------- + SUBROUTINE CALLS ASD SELF TIME TOTAL TIME + MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM + CP2K 1 1.0 0.042 0.044 160.757 160.759 + qs_mol_dyn_low 1 2.0 0.005 0.005 160.479 160.481 + qs_forces 11 3.9 0.003 0.003 160.385 160.387 + qs_energies 11 4.9 0.005 0.005 143.611 143.612 + scf_env_do_scf 11 5.9 0.002 0.003 134.673 134.674 + scf_env_do_scf_inner_loop 113 6.5 0.005 0.009 124.629 124.630 + velocity_verlet 10 3.0 0.003 0.008 86.473 86.475 + rebuild_ks_matrix 124 8.2 0.000 0.000 77.705 77.720 + qs_ks_build_kohn_sham_matrix 124 9.2 0.015 0.017 77.705 77.719 + sum_up_and_integrate 124 10.2 0.026 0.029 67.681 67.693 + integrate_v_rspace 124 11.2 62.506 63.563 67.655 67.669 + qs_ks_update_qs_env 124 7.5 0.001 0.001 65.042 65.054 + qs_rho_update_rho 124 7.6 0.001 0.001 64.897 64.900 + calculate_rho_elec 124 8.6 59.799 61.136 64.896 64.900 + qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 12.719 12.720 + init_scf_loop 11 6.9 0.000 0.000 10.033 10.034 + qs_vxc_create 124 10.2 0.003 0.004 7.950 8.001 + xc_vxc_pw_create 124 11.2 0.233 0.270 7.947 7.999 + pw_transfer 2367 11.9 0.112 0.125 7.790 7.958 + fft_wrap_pw1pw2 2119 13.0 0.022 0.024 7.613 7.780 + fft_wrap_pw1pw2_150 1375 14.1 0.545 0.596 7.331 7.500 + dbcsr_multiply_generic 2583 12.4 0.086 0.090 7.399 7.442 + qs_scf_new_mos 113 7.5 0.001 0.001 6.752 6.774 + qs_scf_loop_do_ot 113 8.5 0.001 0.001 6.751 6.773 + rs_pw_transfer 1036 11.8 0.013 0.014 5.377 6.615 + ot_scf_mini 113 9.5 0.002 0.002 6.354 6.377 + init_scf_run 11 5.9 0.000 0.001 6.321 6.321 + scf_env_initial_rho_setup 11 6.9 0.000 0.000 6.320 6.321 + fft3d_ps 2119 15.0 3.421 3.949 5.978 6.185 + wfi_extrapolate 11 7.9 0.001 0.002 5.666 5.666 + density_rs2pw 124 9.6 0.004 0.005 4.395 5.529 + multiply_cannon 2583 13.4 0.197 0.204 4.958 5.133 + xc_rho_set_and_dset_create 124 12.2 0.039 0.042 4.498 4.917 + rs_pw_transfer_RS2PW_150 146 11.4 0.461 0.479 2.812 4.056 + ot_mini 113 10.5 0.001 0.001 3.997 4.018 + mp_waitany 12264 13.5 2.686 3.936 2.686 3.936 + prepare_preconditioner 11 7.9 0.000 0.000 3.615 3.617 + rs_distribute_matrix 259 10.9 0.181 0.239 2.549 3.572 + build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 3.049 3.493 + mp_alltoall_d11v 2829 13.8 2.351 3.467 2.351 3.467 + make_preconditioner 11 8.9 0.002 0.003 3.346 3.348 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 0 + + ------------------------------------------------------------------------------- + **** **** ****** ** PROGRAM ENDED AT 2023-12-25 07:26:28.336 + ***** ** *** *** ** PROGRAM RAN ON stonehpc + ** **** ****** PROGRAM RAN BY stonehpc + ***** ** ** ** ** PROGRAM PROCESS ID 16462 + **** ** ******* ** PROGRAM STOPPED IN /home/stonehpc/TKX-50-AIMD