#! /bin/sh $AMSBIN/ams << EOF Task SinglePoint Properties StressTensor True End System Atoms Cl -3.27413732 17.07951309 11.46590854 Cl 4.99858729 7.77406309 8.27058240 Cl 7.93893730 1.53138691 1.69175208 Cl -0.33378731 10.83683691 4.88707823 Cl -2.62283362 13.61069415 10.36587591 Cl 4.34728360 4.30524415 9.37061503 Cl 7.28763360 5.00020585 2.79178471 Cl 0.31751639 14.30565585 3.78704560 O 4.45061833 13.97932690 12.65765874 O -2.72616836 4.67387690 7.07883220 O 0.21418165 4.63157310 0.50000189 O 7.39096834 13.93702310 6.07882842 O -1.67998789 17.02694622 9.23434128 O 3.40443787 7.72149622 10.50214966 O 6.34478788 1.58395378 3.92331935 O 1.26036211 10.88940378 2.65551097 N 4.96185602 15.23311375 10.79425410 N -3.23740605 5.92766375 8.94223683 N -0.29705604 3.37778625 2.36340652 N 7.90220603 12.68323625 4.21542379 N -3.32221694 15.80795330 8.17067339 N 5.04666692 6.50250330 11.56581755 N 7.98701692 2.80294670 4.98698724 N -0.38186693 12.10839670 1.59184307 C -0.32679732 16.36453927 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3.97615998 13.57242106 4.97038766 C 3.62899001 4.26697106 1.60844266 C 0.68864001 5.03847894 8.18727297 C 1.03580997 14.34392894 11.54921797 C 3.59007048 12.23546834 5.23347477 C 4.01507951 2.93001834 1.34535554 C 1.07472951 6.37543166 7.92418585 C 0.64972047 15.68088166 11.81230509 C 3.57942798 11.76653922 6.53102913 C 4.02572201 2.46108922 0.04780119 C 1.08537200 6.84436078 6.62663150 C 0.63907797 16.14981078 13.10985944 C 4.86328541 16.31909827 8.22021245 C -3.13883544 7.01364827 11.51627848 C -0.19848543 2.29180173 4.93744817 C 7.80363542 11.59725173 1.64138214 C 6.18319075 16.77307697 8.13696214 C -4.45874078 7.46762697 11.59952880 C -1.51839077 1.83782303 5.02069849 C 9.12354076 11.14327303 1.55813182 C 6.47127249 18.15826947 7.97988541 C -4.74682251 8.85281947 11.75660552 C -1.80647250 0.45263053 5.17777521 C 9.41162249 9.75808053 1.40105510 C 5.44012509 0.45783580 7.89557438 C -3.71567511 9.76328580 11.84091656 C -0.77532511 18.15306420 5.26208625 C 8.38047510 8.84761420 1.31674406 C 4.08231117 0.04352873 8.00806247 C -2.35786119 9.34897873 11.72842846 C 0.58248881 18.56737127 5.14959815 C 7.02266118 9.26192127 1.42923216 C 3.78975298 17.26601588 8.19945668 C -2.06530301 7.96056588 11.53703426 C 0.87504700 1.34488412 4.95820394 C 6.73010299 10.65033412 1.62062637 C 3.00807658 0.97597001 7.97874488 C -1.28362661 10.28142001 11.75774606 C 1.65672340 17.63492999 5.17891575 C 5.94842659 8.32947999 1.39991457 C 1.70966983 0.56324775 8.18980271 C 0.01478015 9.86869775 11.54668822 C 2.95513015 18.04765225 4.96785791 C 4.65001984 8.74220225 1.61097240 C 1.42279470 17.81036064 8.43407994 C 0.30165527 8.50491064 11.30241100 C 3.24200528 0.80053936 4.72358069 C 4.36314471 10.10598936 1.85524962 C 2.43725297 16.87568784 8.42024007 C -0.71280299 7.57023784 11.31625087 C 2.22754702 1.73521216 4.73742056 C 5.37760297 11.04066216 1.84140975 C -2.04299433 15.99564634 8.63316111 C 3.76744431 6.69019634 11.10332983 C 6.70779432 2.61525366 4.52449952 C 0.89735568 11.92070366 2.05433080 C -1.12611526 14.81026883 8.42855071 C 2.85056524 5.50481883 11.30794023 C 5.79091525 3.80063117 4.72910992 C 1.81423474 13.10608117 1.84972040 C -1.31692395 13.65173092 9.18657854 C 3.04137392 4.34628092 10.54991240 C 5.98172393 4.95916908 3.97108209 C 1.62342606 14.26461908 2.60774822 C -0.49426876 12.53961138 9.04070240 C 2.21871874 3.23416138 10.69578854 C 5.15906874 6.07128862 4.11695822 C 2.44608125 15.37673862 2.46187209 C 0.53399491 12.57081639 8.09897786 C 1.19045507 3.26536639 11.63751308 C 4.13080508 6.04008361 5.05868276 C 3.47434492 15.34553361 1.52014755 C 0.73688489 13.71338210 7.32038359 C 0.98756508 4.40793210 12.41610735 C 3.92791509 4.89751790 5.83727704 C 3.67723490 14.20296790 0.74155328 C -0.08592033 14.82957584 7.48853697 C 1.81037030 5.52412584 12.24795396 C 4.75072031 3.78132416 5.66912365 C 2.85442968 13.08677416 0.90970666 H -0.66793224 11.65797166 9.64782399 H 2.39238221 2.35252166 10.08866695 H 5.33273222 6.95292834 3.50983664 H 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7.87195319 6.41363548 H 6.23021843 17.17740319 0.16519484 H 3.74550631 11.09356333 9.15380170 H -2.02105634 1.78811333 10.58268924 H 0.91929367 7.51733667 4.00385893 H 6.68585632 16.82278667 2.57497138 H 4.35802904 12.59828784 11.01817560 H -2.63357907 3.29283784 8.71831534 H 0.30677094 6.01261216 2.13948502 H 7.29837905 15.31806216 4.43934529 H 5.18081420 16.17885133 10.49020037 H -3.45636423 6.87340133 9.24629056 H -0.51601422 2.43204867 2.66746025 H 8.12116421 11.73749867 3.91137006 H 9.42762559 15.63449202 1.17123747 H -1.82247560 6.32904202 5.40759284 H -4.76282560 2.97640798 11.98642316 H 6.48727558 12.28185798 7.75006778 H -0.79240888 17.50142328 2.78677788 H 8.39755887 8.19597328 3.79205244 H 5.45720886 1.10947672 10.37088275 H -3.73275889 10.41492672 9.36560819 H 1.04123418 0.53956949 2.40400293 H 6.56391581 9.84501949 4.17482738 H 3.62356581 18.07133051 10.75365769 H -1.89911583 8.76588051 8.98283325 H 2.50141739 0.31172726 0.40272646 H 5.10373261 9.61717726 6.17610385 H 2.16338260 18.29917274 12.75493416 H -0.43893262 8.99372274 6.98155677 End Lattice 10.54550000 0.00000000 0.00000000 0.00000000 18.61090000 0.00000000 -5.88070002 0.00000000 13.15766063 End End Engine DFTB Model DFTB3 ResourcesDir DFTB.org/3ob-3-1 DispersionCorrection D3-BJ KSpace Quality=GammaOnly EndEngine EOF