%mem=10000mb
%nprocshared=12
#p opt freq b3lyp/genecp 5d 7f empiricaldispersion=gd3
scf=(xqc,maxcyc=1000,conver=8,nosym)

imnpri2-zrcl5.gjf

-1 1
 Zr                -0.00000800    0.00106300   -0.00046600
 Cl                 1.43113190    1.81376844   -0.78757279
 Cl                -0.44683042   -0.64879828   -2.30949842
 Cl                 0.44681579    0.65091372    2.30856884
 Cl                 1.92503344   -1.49740075    0.04874214
 Cl                -1.92504609    1.49953112   -0.04968354
 C                 -1.30211616   -1.64819527    0.71567751
 N                 -2.53772047   -2.01925883    0.26054550
 N                 -1.06780963   -2.54539445    1.72152314
 C                 -3.05363092   -3.10758280    0.95723695
 C                 -3.23447423   -1.33706081   -0.84383210
 C                 -2.11888183   -3.44203160    1.88657537
 C                  0.16204458   -2.55249111    2.53266459
 H                 -4.01693369   -3.54574657    0.74355253
 H                 -2.54834264   -0.54193796   -1.14949654
 C                 -4.54463410   -0.70722526   -0.35561526
 C                 -3.45158633   -2.29194893   -2.02393717
 H                 -2.11930709   -4.22471618    2.63022068
 H                  0.75626624   -1.72499105    2.13444969
 C                  0.93530651   -3.86251069    2.33904221
 C                 -0.15576950   -2.27624744    4.00720069
 H                 -5.25703458   -1.47476179   -0.03024756
 H                 -4.36023970   -0.02833740    0.48427823
 H                 -5.01011853   -0.13778976   -1.16766959
 H                 -4.12834552   -3.11096035   -1.75241912
 H                 -3.89827628   -1.75020456   -2.86497645
 H                 -2.50059824   -2.72426949   -2.35414001
 H                  0.36570002   -4.71940977    2.71821219
 H                  1.15167262   -4.03305914    1.27866024
 H                  1.88403647   -3.81998985    2.88536426
 H                 -0.76065413   -3.08174964    4.44053667
 H                  0.77403367   -2.20602923    4.58243961
 H                 -0.70469409   -1.33443613    4.11666266

-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



