%nproc=8 %Mem=24000MB #p SCRF(SMD,Solvent=acetone) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) Title Card Required 0 1 C 0.75739000 -4.81445500 0.93315500 C 1.00845100 -7.05955100 0.72160400 C 2.25240300 -6.51532400 0.74763400 H 0.67649600 -8.08237000 0.63235700 H 3.23315600 -6.96104000 0.67891500 N 2.07687600 -5.14293900 0.87633200 N 0.10389800 -6.00588400 0.83868700 C 3.13183900 -4.16151200 0.80313300 C 3.70057200 -3.68127500 1.99616400 C 3.51954700 -3.70664400 -0.47345900 C 4.71517700 -2.71957300 1.88345600 C 4.53165200 -2.73864100 -0.53133700 C 5.12726200 -2.25329500 0.63447300 H 5.17965200 -2.32713000 2.78388700 H 4.84937600 -2.35431400 -1.49645300 H 5.91145700 -1.50275400 0.56897000 C -1.32579100 -6.18270900 0.75616500 C -1.99042000 -6.77682300 1.84861600 C -1.99322800 -5.78125400 -0.41827100 C -3.36648200 -7.00634300 1.72123200 C -3.37636200 -6.01100300 -0.48163900 C -4.05508100 -6.62664500 0.56907300 H -3.90850500 -7.47132100 2.53930300 H -3.92406300 -5.71053100 -1.37063100 H -5.12568100 -6.80102300 0.49583100 C 2.84135900 -4.19306500 -1.74986600 H 2.19260400 -5.03740900 -1.49913700 C 3.23470400 -4.15121000 3.36679100 C -1.26885400 -7.15562100 3.13729500 C -1.28699200 -5.13088900 -1.60259900 Ni 0.17950700 -3.04031200 0.96009600 C -0.91956000 -0.98644100 3.47657600 C -0.36788200 -1.11018900 4.76389200 C -0.70831600 0.22901500 2.80453700 C 0.33221600 -0.06744200 5.37044400 H -0.49399600 -2.04604800 5.30138200 C -0.01935500 1.29075100 3.40909000 C 0.49930500 1.14734000 4.69501700 H 0.74341200 -0.20058600 6.36814800 H 1.03494700 1.97076200 5.15997000 H 0.10854000 2.21886800 2.85826300 N -1.21033500 0.45623800 1.48300900 H -1.76814800 1.30436300 1.34568300 C -0.85171800 -0.22624300 0.39181600 C -1.39278700 0.22168500 -0.93586900 H -1.93794300 1.16678800 -0.87285600 H -0.56036900 0.31828000 -1.64063000 H -2.06144300 -0.55876600 -1.31846700 O -0.07962600 -1.22030200 0.44729800 I -3.27520700 3.55155600 1.21514900 H -0.25653200 -6.74130400 3.09879200 H -0.22655700 -5.01976600 -1.36217500 H 2.41443100 -4.86104800 3.22383400 C -1.72465600 -2.12872700 2.88366500 H -2.21515300 -1.77909700 1.96895000 C -0.83840300 -3.33786600 2.54806900 H -1.45110200 -4.22006500 2.36175000 H -0.13860900 -3.56462600 3.36061100 C -2.87263800 -2.55654500 3.84571200 H -2.44988200 -3.11704100 4.69040900 H -3.33261000 -1.65209900 4.26814100 C -3.95936300 -3.39781500 3.16536600 H -4.44864100 -2.79311900 2.38701100 H -3.50866400 -4.25580700 2.65192700 C -5.01280500 -3.91545000 4.15290700 H -5.49245300 -3.06480800 4.66091700 H -4.50870500 -4.50085000 4.93704700 C -6.08565100 -4.78864700 3.49083400 H -6.60073600 -4.20703400 2.71058000 H -5.59604800 -5.62756400 2.97615100 C -7.12136300 -5.34028300 4.47831200 H -7.62764800 -4.50284700 4.98081800 H -6.60161400 -5.90555300 5.26646700 C -8.16371400 -6.24281600 3.80882900 H -8.89046400 -6.62834100 4.53578700 H -8.72180600 -5.69749600 3.03548000 H -7.68508400 -7.10553700 3.32508900 C 2.68378900 -2.97156100 4.18917900 H 2.24636400 -3.33327300 5.12792400 H 3.47563900 -2.25533400 4.44133800 H 1.90704800 -2.43568500 3.63491300 C 4.35767800 -4.88387800 4.12341000 H 5.20795900 -4.21702700 4.31339500 H 3.98957400 -5.24529100 5.09203000 H 4.72348000 -5.74740800 3.55420000 C 3.85365600 -4.69414300 -2.79431700 H 4.50625700 -3.88676500 -3.14746500 H 4.48794500 -5.48897000 -2.38298400 H 3.32259500 -5.09779700 -3.66541800 C 1.94230400 -3.08818800 -2.33402300 H 2.53213900 -2.20734000 -2.61711700 H 1.42110100 -3.45147300 -3.22786100 H 1.18737000 -2.76701700 -1.60739200 C -1.37917800 -6.00937200 -2.86371300 H -2.41885500 -6.13592800 -3.18986400 H -0.82257000 -5.54518300 -3.68761600 H -0.95507400 -7.00532400 -2.68549100 C -1.83971100 -3.71820200 -1.86905900 H -1.27149100 -3.23295000 -2.67156100 H -2.89340300 -3.75007800 -2.17182500 H -1.76102400 -3.09189300 -0.97296000 C -1.14589600 -8.68565500 3.26520600 H -0.58751000 -8.95112700 4.17187500 H -2.13711400 -9.15240200 3.32830000 H -0.62298200 -9.11657000 2.40324000 C -1.95313200 -6.55435200 4.37932200 H -2.04135600 -5.46643700 4.29673600 H -2.95680300 -6.96807700 4.53208000 H -1.36083100 -6.78078900 5.27489800 Ni 0 S 1 1.00 7.6200000 1.0000000 S 1 1.00 2.2940000 1.0000000 S 1 1.00 0.8760000 1.0000000 S 1 1.00 0.1153000 1.0000000 S 1 1.00 0.0396000 1.0000000 P 1 1.00 23.6600000 1.0000000 P 1 1.00 2.8930000 1.0000000 P 1 1.00 0.9435000 1.0000000 P 1 1.00 0.0840000 1.0000000 P 1 1.00 0.0240000 1.0000000 D 3 1.00 42.7200000 0.0372699 11.7600000 0.1956103 3.8170000 0.4561273 D 1 1.00 1.1690000 1.0000000 D 1 1.00 0.2836000 1.0000000 F 1 1.00 3.1300000 1.0000000 **** -C -H -N -O 6-311++G** **** I 0 S 2 1.00 0.7242000 -2.9731048 0.4653000 3.4827643 S 1 1.00 0.1336000 1.0000000 P 2 1.00 1.2900000 -0.2092377 0.3180000 1.1035347 P 1 1.00 0.1053000 1.0000000 P 1 1.00 0.0308000 1.0000000 D 1 1.00 0.2940000 1.0000000 **** NI 0 NI-ECP 2 10 d-ul potential 3 1 469.9324331 -10.0000000 2 85.4236411 -69.4084805 2 21.2674984 -12.0951020 s-ul potential 4 0 162.1686097 3.0000000 1 176.5333232 22.0253618 2 68.9562010 443.0181088 2 13.5792838 145.5696411 p-ul potential 4 0 69.0181506 5.0000000 1 275.5955596 4.9882824 2 47.1315453 256.6945853 2 12.9874075 78.4754450 I 0 I-ECP 3 46 f-ul potential 5 0 1.0715702 -0.0747621 1 44.1936028 -30.0811224 2 12.9367609 -75.3722721 2 3.1956412 -22.0563758 2 0.8589806 -1.6979585 s-ul potential 5 0 127.9202670 2.9380036 1 78.6211465 41.2471267 2 36.5146237 287.8680095 2 9.9065681 114.3758506 2 1.9420086 37.6547714 p-ul potential 5 0 13.0035304 2.2222630 1 76.0331404 39.4090831 2 24.1961684 177.4075002 2 6.4053433 77.9889462 2 1.5851786 25.7547641 d-ul potential 5 0 40.4278108 7.0524360 1 28.9084375 33.3041635 2 15.6268936 186.9453875 2 4.1442856 71.9688361 2 0.9377235 9.3630657