%nprocshared=8 %mem=8000MB %chk=BL_1sty_real_rets_3 #p SCRF(SMD,Solvent=1,4-Dioxane) oniom(wB97xD/genecp:uff) nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full geom=(connectivity) opt freq 0 1 0 1 0 1 Ni-Ni4+2 0 -2.05986700 -0.97028900 -0.39940700 H C-C_R 0 -0.63275800 -2.38169000 0.21003800 H H-H_ 0 -0.61705100 -3.15678300 -0.55150300 H C-C_3 0 -0.08821000 -1.14612800 -0.10854100 H H-H_ 0 0.38724400 -1.00414600 -1.07224600 H H-H_ 0 0.20333700 -0.45985900 0.67624600 H C-C_R 0 -2.00552200 0.96550100 -0.48060700 H N-N_R 0 -1.83672300 1.89967900 0.49946100 H C-C_R 0 -2.36711000 3.07014600 -1.27570400 H C-C_R 0 -2.07812900 3.18753100 0.03361100 H H-H_ 0 -2.59638000 3.81023800 -2.02504500 H H-H_ 0 -2.02779800 4.04760400 0.68147000 H N-N_R 0 -2.31605500 1.71475800 -1.57633900 H C-C_R 0 -0.86099600 -2.85487000 1.59449700 H C-C_R 0 -1.06591600 -4.21898600 1.83013200 H C-C_R 0 -0.86161600 -1.98905000 2.69639200 H C-C_R 0 -1.28401500 -4.70249500 3.11689700 H H-H_ 0 -1.04129700 -4.91273000 0.99381800 H C-C_R 0 -1.08358800 -2.46819700 3.98076400 H H-H_ 0 -0.69793200 -0.92724200 2.54987900 H C-C_R 0 -1.30097600 -3.82763200 4.19892700 H H-H_ 0 -1.44090600 -5.76612300 3.27274700 H H-H_ 0 -1.08648300 -1.77167000 4.81482400 H H-H_ 0 -1.47490200 -4.20176700 5.20377500 H C-C_R 0 -2.47656800 1.26953500 -2.94460000 H C-C_R 0 -1.32773000 1.14163300 -3.75490500 H C-C_R 0 -3.77360700 1.15837500 -3.48496500 H C-C_R 0 -1.50979600 0.91868600 -5.12351700 H C-C_R 0 -3.89668800 0.94191600 -4.86191500 H C-C_R 0 -2.77873600 0.82296800 -5.67088800 H H-H_ 0 -0.66028800 0.83460100 -5.79413300 H H-H_ 0 -4.87254400 0.87095500 -5.33167700 H H-H_ 0 -2.89787900 0.66035100 -6.73731800 H C-C_R 0 -1.35415100 1.66592000 1.83847900 H C-C_R 0 -2.25834700 1.28213000 2.84783800 H C-C_R 0 0.00637100 1.93660400 2.12776300 H C-C_R 0 -1.77505800 1.17181400 4.15840600 H C-C_R 0 0.43182400 1.81238500 3.45456200 H C-C_R 0 -0.44690700 1.42758100 4.45629600 H H-H_ 0 -2.43535500 0.89586800 4.97467400 H H-H_ 0 1.45828900 2.02737800 3.73420800 H H-H_ 0 -0.09468900 1.34077300 5.47930500 H C-C_3 0 0.08403700 1.29458000 -3.19792900 L H-H_ 26 0.0000 C-C_3 0 0.68528600 2.63854900 -3.61831100 L C-C_3 0 0.99722600 0.13385800 -3.62092000 L H-H_ 0 0.06783200 1.28491900 -2.09210900 L H-H_ 0 0.04053000 3.47222100 -3.26644800 L H-H_ 0 1.69087300 2.76803700 -3.16348100 L H-H_ 0 0.78353400 2.70532300 -4.72298600 L H-H_ 0 0.49126900 -0.84115900 -3.45752600 L H-H_ 0 1.28142000 0.20592400 -4.69178200 L H-H_ 0 1.93187600 0.14707900 -3.01999900 L C-C_3 0 -3.73401800 1.02862700 2.56353300 L H-H_ 35 0.0000 C-C_3 0 -4.60506800 2.09329100 3.23842100 L C-C_3 0 -4.15696800 -0.37950300 3.00369100 L H-H_ 0 -3.94253100 1.09500200 1.47674400 L H-H_ 0 -4.29355400 3.10733800 2.90759200 L H-H_ 0 -5.67010100 1.95307000 2.95436800 L H-H_ 0 -4.52659200 2.03800400 4.34503100 L H-H_ 0 -3.55256200 -1.14374000 2.47254100 L H-H_ 0 -4.03595100 -0.52484300 4.09701200 L H-H_ 0 -5.22671600 -0.55060000 2.75990000 L C-C_3 0 0.98955700 2.42098400 1.06180800 L H-H_ 36 0.0000 C-C_3 0 2.31896000 1.64720300 1.08439100 L C-C_3 0 1.25419200 3.92187900 1.22278600 L H-H_ 0 0.56320100 2.26956900 0.05016500 L H-H_ 0 2.15112900 0.55309800 1.12386400 L H-H_ 0 2.89930600 1.86849000 0.16282400 L H-H_ 0 2.94467800 1.93414300 1.95572500 L H-H_ 0 0.30446700 4.49296700 1.17147800 L H-H_ 0 1.74215500 4.13880700 2.19720600 L H-H_ 0 1.91469100 4.28507800 0.40630500 L C-C_3 0 -5.02495500 1.30314400 -2.62783400 L H-H_ 27 0.0000 C-C_3 0 -6.01003500 0.14561000 -2.85650500 L C-C_3 0 -5.70880600 2.64703000 -2.89851600 L H-H_ 0 -4.75558900 1.28465900 -1.55153600 L H-H_ 0 -5.48393000 -0.83112100 -2.81359800 L H-H_ 0 -6.79907700 0.15708500 -2.07479400 L H-H_ 0 -6.51499800 0.22675400 -3.84188800 L H-H_ 0 -5.00830600 3.48423500 -2.69609800 L H-H_ 0 -6.04995600 2.71813400 -3.95358000 L H-H_ 0 -6.58961300 2.76987800 -2.23254200 L C-C_R 0 -3.17650100 -2.44787400 -0.73336900 H C-C_R 0 -3.60917300 -3.70478600 -0.22374900 H N-N_R 0 -3.92183100 -1.36413800 -0.63178300 H Cl-Cl--1.000000 0 -2.43903400 -2.74084100 -2.73933200 H C-C_R 0 -4.83871100 -3.74300300 0.37397200 H H-H_ 0 -2.98092200 -4.58203600 -0.30646100 H C-C_R 0 -5.12025700 -1.39208000 0.00091800 H C-C_R 0 -5.63004700 -2.56819600 0.48169500 H H-H_ 0 -5.20919000 -4.67769000 0.78614300 H H-H_ 0 -5.65176700 -0.44882600 0.08603500 H H-H_ 0 -6.61327300 -2.59617800 0.93753900 H 1 2 3 1.0 4 2.0 14 1.0 3 4 5 1.0 6 1.0 5 6 7 8 1.5 13 1.5 8 10 1.0 34 1.0 9 10 2.0 11 1.0 13 1.0 10 12 1.0 11 12 13 25 1.0 14 15 1.5 16 1.5 15 17 1.5 18 1.0 16 19 1.5 20 1.0 17 21 1.5 22 1.0 18 19 21 1.5 23 1.0 20 21 24 1.0 22 23 24 25 26 1.5 27 1.5 26 28 1.5 43 1.0 27 29 1.5 73 1.0 28 30 1.5 31 1.0 29 30 1.5 32 1.0 30 33 1.0 31 32 33 34 35 1.5 36 1.5 35 37 1.5 53 1.0 36 38 1.5 63 1.0 37 39 1.5 40 1.0 38 39 1.5 41 1.0 39 42 1.0 40 41 42 43 44 1.0 45 1.0 46 1.0 44 47 1.0 48 1.0 49 1.0 45 50 1.0 51 1.0 52 1.0 46 47 48 49 50 51 52 53 54 1.0 55 1.0 56 1.0 54 57 1.0 58 1.0 59 1.0 55 60 1.0 61 1.0 62 1.0 56 57 58 59 60 61 62 63 64 1.0 65 1.0 66 1.0 64 67 1.0 68 1.0 69 1.0 65 70 1.0 71 1.0 72 1.0 66 67 68 69 70 71 72 73 74 1.0 75 1.0 76 1.0 74 77 1.0 78 1.0 79 1.0 75 80 1.0 81 1.0 82 1.0 76 77 78 79 80 81 82 83 84 1.5 85 1.5 84 87 1.5 88 1.0 85 89 1.5 86 87 90 1.5 91 1.0 88 89 90 1.5 92 1.0 90 93 1.0 91 92 93 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 N H Cl 0 6-311+G** **** 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