Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
#chemdb_queue_nwchem - version 1.0 ######################### START NWCHEM INPUT DECK - NWJOB 672272 ######################## # # queue_nwchem_JobId: 60fe73517972a5ef7687ba35 # queue_nwchem_restart_count: 0 # title "swnc: ovcb theory=dft xc=b3lyp formula=H4C1 charge=0 mult=1 machinejob:expert" echo start dft_b3lyp_H4C1 memory 1900 mb charge 0 geometry Al 6.65891 3.45804 0.73164 Cl 6.44923 1.46001 0.04538 Cl 8.58517 4.20248 0.16620 Cl 5.13870 4.71300 -0.07286 Cl 6.47763 3.57035 2.82597 Cl 6.59338 3.39252 2.90324 Al 1.62967 10.29779 5.40111 Cl 1.83936 8.29976 6.08736 Cl -0.29658 11.04223 5.96655 Cl 3.14988 11.55275 6.20560 Cl 1.81096 10.41010 3.30678 Cl 1.69520 10.23227 3.22950 Al 1.21126 10.22146 11.53385 Cl 1.42095 12.21949 12.22010 Cl -0.71499 9.47702 12.09929 Cl 2.73147 8.96650 12.33834 Cl 1.39255 10.10915 9.43952 Cl 1.27679 10.28698 9.36225 Al 6.24050 3.38171 6.86438 Cl 6.03081 5.37974 6.17813 Cl 8.16676 2.63727 6.29894 Cl 4.72029 2.12675 6.05989 Cl 6.05922 3.26940 8.95871 Cl 6.17497 3.44723 9.03598 N 7.52494 -0.53076 3.05779 C 6.44479 -0.16689 3.70295 H 6.49965 0.48289 4.36651 C 5.28519 -0.71544 3.41962 H 4.53140 -0.48425 3.91392 C 5.17865 -1.63333 2.39054 H 4.35416 -1.99721 2.15995 C 6.31906 -1.99584 1.71717 H 6.28408 -2.62236 1.03030 C 7.49487 -1.42814 2.06919 H 8.27832 -1.66069 1.62518 C 8.83521 0.03420 3.54473 H 8.67285 0.56223 4.34198 H 9.42195 -0.69902 3.78881 C 9.50526 0.86591 2.55490 H 8.94243 1.62376 2.33044 H 9.65714 0.35293 1.74538 C 10.83075 1.36111 3.09949 H 10.66429 1.97806 3.82929 H 11.32986 0.60874 3.45396 C 11.63350 2.03141 2.07900 H 11.86085 1.40488 1.38845 H 12.43696 2.37476 2.47763 H 11.12989 2.75642 1.70122 N 0.76365 6.30898 3.07496 C 1.84380 6.67286 2.42979 H 1.78894 7.32264 1.76623 C 3.00340 6.12431 2.71313 H 3.75719 6.35550 2.21883 C 3.10994 5.20642 3.74220 H 3.93443 4.84254 3.97279 C 1.96953 4.84391 4.41558 H 2.00451 4.21739 5.10244 C 0.79372 5.41161 4.06356 H 0.01027 5.17906 4.50757 C -0.54662 6.87395 2.58802 H -0.38426 7.40198 1.79076 H -1.13336 6.14073 2.34393 C -1.21667 7.70566 3.57784 H -0.65384 8.46351 3.80230 H -1.36855 7.19268 4.38736 C -2.54216 8.20086 3.03325 H -2.37570 8.81781 2.30346 H -3.04127 7.44849 2.67878 C -3.34492 8.87116 4.05374 H -3.57226 8.24463 4.74429 H -4.14837 9.21451 3.65512 H -2.84131 9.59617 4.43152 N 0.34524 14.21026 9.20770 C 1.42539 13.84639 8.56254 H 1.37053 13.19661 7.89897 C 2.58499 14.39494 8.84587 H 3.33878 14.16375 8.35157 C 2.69153 15.31283 9.87494 H 3.51602 15.67671 10.10553 C 1.55112 15.67534 10.54832 H 1.58610 16.30186 11.23519 C 0.37531 15.10764 10.19630 H -0.40814 15.34019 10.64031 C -0.96503 13.64530 8.72076 H -0.80267 13.11727 7.92350 H -1.55177 14.37852 8.47668 C -1.63508 12.81359 9.71059 H -1.07225 12.05574 9.93504 H -1.78696 13.32657 10.52011 C -2.96057 12.31839 9.16600 H -2.79411 11.70144 8.43620 H -3.45968 13.07076 8.81153 C -3.76333 11.64809 10.18649 H -3.99068 12.27461 10.87703 H -4.56678 11.30474 9.78786 H -3.25972 10.92308 10.56426 N 7.10653 7.37051 9.19053 C 6.02638 7.00664 9.83569 H 6.08124 6.35686 10.49926 C 4.86678 7.55519 9.55236 H 4.11299 7.32400 10.04666 C 4.76024 8.47308 8.52329 H 3.93574 8.83696 8.29270 C 5.90065 8.83559 7.84991 H 5.86566 9.46211 7.16304 C 7.07646 8.26789 8.20193 H 7.85990 8.50044 7.75792 C 8.41679 6.80555 9.67747 H 8.25443 6.27752 10.47473 H 9.00354 7.53877 9.92155 C 9.08685 5.97384 8.68764 H 8.52402 5.21599 8.46319 H 9.23873 6.48682 7.87812 C 10.41234 5.47864 9.23223 H 10.24588 4.86169 9.96203 H 10.91145 6.23101 9.58670 C 11.21509 4.80834 8.21174 H 11.44244 5.43486 7.52120 H 12.01855 4.46499 8.61037 H 10.71148 4.08333 7.83397 end basis "ao basis" cartesian print H library "6-311++G(2d,2p)" C library "6-311++G(2d,2p)" end dft direct noio grid nodisk mult 1 xc b3lyp iterations 5001 end driver; default; maxiter 50; clear; end task dft optimize ignore task dft freq numerical unset dft:converged unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 1.404 1.75 1.75 1.75 1.75 1.75 1.404 1.75 1.75 1.75 1.75 1.75 1.404 1.75 1.75 1.75 1.75 1.75 1.404 1.75 1.75 1.75 1.75 1.75 2.126 1.635 1.172 1.635 1.172 1.635 1.172 1.635 1.172 1.635 1.172 1.635 1.172 1.172 1.635 1.172 1.172 2.096 1.172 1.172 2.096 1.172 1.172 1.172 2.126 1.635 1.172 1.635 1.172 1.635 1.172 1.635 1.172 1.635 1.172 1.635 1.172 1.172 1.635 1.172 1.172 2.096 1.172 1.172 2.096 1.172 1.172 1.172 2.126 1.635 1.172 1.635 1.172 1.635 1.172 1.635 1.172 1.635 1.172 1.635 1.172 1.172 1.635 1.172 1.172 2.096 1.172 1.172 2.096 1.172 1.172 1.172 2.126 1.635 1.172 1.635 1.172 1.635 1.172 1.635 1.172 1.635 1.172 1.635 1.172 1.172 1.635 1.172 1.172 2.096 1.172 1.172 2.096 1.172 1.172 1.172 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft_b3lyp_H4C1.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 346 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft_b3lyp_H4C1.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 347 gaussian output lumo-restricted.cube end task dplot # queue_name: nwchem :queue_name # label:nwchem-606.nw AlCl4nPyCl :label ######################### END NWCHEM INPUT DECK - NWJOB 672272 ########################