%mem=10000mb
%nproc=12
#p b3lyp/genecp 5d 7f empiricaldispersion=gd3
scf=(maxcyc=1000,conver=8,nosym) scrf=pcm

imnme2nme2-zrcl5_aq

-1 1
 Zr	-2.016062000	-0.028492000	 0.124413000
 Cl	-4.457079000	-0.155322000	 0.320399000
 Cl	-1.827169000	-1.985850000	-1.421392000
 Cl	-1.787396000	 1.948943000	 1.634838000
 Cl	-2.025840000	 1.462524000	-1.887640000
 Cl	-1.566369000	-1.503842000	 2.103692000
 C	 0.494695000	 0.088172000	-0.048923000
 N	 1.281683000	 1.203827000	-0.166588000
 N	 1.390430000	-0.940748000	-0.035878000
 C	 0.817094000	 2.588717000	-0.234484000
 C	 2.635275000	 0.878708000	-0.219578000
 C	 2.713481000	-0.483985000	-0.134464000
 C	 1.068989000	-2.365493000	 0.028847000
 H	 1.554838000	 3.159061000	-0.803374000
 H	-0.149761000	 2.618210000	-0.729478000
 H	 0.708699000	 3.002379000	 0.771079000
 N	 3.867221000	-1.279716000	-0.124818000
 H	 0.972197000	-2.778254000	-0.978424000
 H	 1.864732000	-2.878649000	 0.572139000
 H	 0.131370000	-2.501635000	 0.559154000
 C	 4.075797000	-2.201357000	-1.234885000
 C	 4.353317000	-1.757453000	 1.164401000
 H	 3.572208000	-3.174290000	-1.101313000
 H	 3.703279000	-1.748140000	-2.157990000
 H	 5.152058000	-2.391416000	-1.351071000
 H	 3.860233000	-2.685639000	 1.505040000
 H	 5.432196000	-1.956106000	 1.094782000
 H	 4.189401000	-0.985842000	 1.921394000
 N	 3.622561000	 1.867528000	-0.345015000
 C	 3.984079000	 2.523017000	 0.912333000
 C	 4.779840000	 1.522293000	-1.164189000
 H	 4.551031000	 3.436859000	 0.696277000
 H	 3.080313000	 2.799707000	 1.461450000
 H	 4.599768000	 1.871565000	 1.560042000
 H	 5.319568000	 2.444730000	-1.413695000
 H	 5.473961000	 0.828510000	-0.662444000
 H	 4.440339000	 1.055554000	-2.092967000

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd


