%nprocshared=20 %mem=20000MB %chk=BL_NiIICl2IPr2_real #p SCRF(SMD,Solvent=1,4-Dioxane) oniom(wB97xD/genecp:uff) nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full geom=(connectivity) IOP(1/8=3) opt freq 0 1 0 1 0 1 C-C_3 0 11.67878600 12.63453700 39.84985000 L H-H_ 0 11.82822500 13.37748300 40.66155600 L H-H_ 0 11.63157700 13.18082700 38.88793200 L H-H_ 0 12.56916400 11.97034500 39.82613500 L C-C_3 0 10.38047800 11.25564600 41.50441100 L H-H_ 0 10.36671600 12.08210200 42.24708100 L H-H_ 0 11.27700900 10.62645900 41.69149100 L H-H_ 0 9.48235600 10.62455600 41.66462600 L C-C_R 0 7.80688600 14.59448900 40.12844500 H H-H_ 0 7.68890600 15.56968900 40.59098400 H C-C_3 0 6.08197000 7.70171800 36.02099100 L H-H_ 30 0.0000 H-H_ 0 6.06797600 8.68665500 36.53203600 L C-C_3 0 11.13260000 8.02774200 36.91328200 L H-H_ 18 0.0000 H-H_ 0 10.82644500 8.89948900 37.52487700 L C-C_R 0 6.80208600 14.08588900 39.32188900 H H-H_ 0 5.90538100 14.68260200 39.18512500 H C-C_R 0 9.13859700 12.59599700 39.77757800 H C-C_R 0 9.94549700 7.44924700 36.15006700 H C-C_R 0 8.03464100 8.56316000 38.62416800 H H-H_ 0 7.92937700 7.52837200 38.90582100 H C-C_R 0 6.91504700 12.81710700 38.73892000 H C-C_R 0 8.95109400 13.84863300 40.37167200 H H-H_ 0 9.69940700 14.26568900 41.03878400 H C-C_R 0 10.13841900 6.36671900 35.28218900 H H-H_ 0 11.13404600 5.97922300 35.08871800 H C-C_R 0 7.76923500 6.15991700 34.93391600 H H-H_ 0 6.95222100 5.61536500 34.47056000 H C-C_R 0 7.89391300 9.69899500 39.32701300 H H-H_ 0 7.59943900 9.87723900 40.34802800 H C-C_R 0 7.51964800 7.26324700 35.75675000 H C-C_R 0 8.62873500 7.90857100 36.35029900 H C-C_3 0 10.40732700 11.80038600 40.07213400 L H-H_ 17 0.0000 H-H_ 0 10.47997600 10.92679200 39.39160300 L C-C_R 0 8.10884100 12.09825500 38.94630400 H N-N_R 0 8.39399700 8.93676500 37.33588600 H C-C_R 0 8.50533700 10.29034000 37.21152000 H N-N_R 0 8.19550200 10.74141800 38.46095100 H Cl-Cl 0 7.06315400 10.84130800 34.68177400 H C-C_3 0 5.72413200 12.21892800 37.99750400 L H-H_ 21 0.0000 H-H_ 0 5.97825000 11.22949800 37.56882500 L C-C_R 0 9.06399600 5.72980700 34.68285600 H H-H_ 0 9.23429000 4.87905100 34.03013500 H C-C_3 0 5.37758500 6.70353200 36.94613500 L H-H_ 0 5.30758800 5.70021400 36.47387800 L H-H_ 0 4.35037000 7.05709700 37.17984100 L H-H_ 0 5.92980700 6.60331900 37.90311700 L C-C_3 0 5.27935800 7.87155200 34.72129700 L H-H_ 0 5.86127900 8.43382800 33.96500000 L H-H_ 0 4.34302900 8.43431300 34.92465600 L H-H_ 0 5.00035600 6.89038300 34.28203100 L C-C_3 0 5.29872800 13.09987100 36.82180700 L H-H_ 0 4.90790200 14.08123700 37.16227300 L H-H_ 0 4.49993900 12.59550500 36.23854400 L H-H_ 0 6.16816200 13.26813500 36.15821200 L C-C_3 0 4.55027600 11.98410000 38.95406700 L H-H_ 0 4.86918600 11.33486400 39.79763900 L H-H_ 0 3.72028700 11.47063600 38.42275700 L H-H_ 0 4.16520700 12.94161800 39.36487900 L C-C_3 0 12.21741500 8.53276500 35.96037300 L H-H_ 0 12.68141100 7.70330000 35.38722400 L H-H_ 0 13.01820100 9.04593000 36.53314200 L H-H_ 0 11.77321100 9.25828700 35.25279900 L C-C_3 0 11.70452700 6.99598200 37.89120800 L H-H_ 0 12.11896100 6.11602300 37.35468400 L H-H_ 0 10.91066900 6.64970900 38.58741300 L H-H_ 0 12.51626600 7.45247300 38.49741300 L Ni-Ni4+2 0 8.99953600 11.33617800 35.62443700 H Cl-Cl--1.000000 0 10.94419700 11.81523200 36.55684100 H C-C_R 0 9.49385100 12.38757800 34.04227700 H N-N_R 0 10.42127600 12.09527200 33.08606500 H N-N_R 0 8.98970000 13.58539900 33.62798800 H C-C_R 0 11.27151800 10.93496900 32.96421900 H C-C_R 0 10.48206200 13.07802000 32.10715000 H C-C_R 0 9.59368500 14.02279700 32.45669600 H C-C_R 0 7.99252000 14.42075800 34.25397300 H C-C_R 0 12.64280800 11.05521300 33.28684600 H C-C_R 0 10.75578100 9.77701900 32.34974400 H H-H_ 0 11.14272400 12.99466700 31.25999600 H H-H_ 0 9.33830900 14.96665100 32.00409200 H C-C_R 0 6.69283100 14.46911700 33.69965300 H C-C_R 0 8.39370000 15.30610500 35.27391200 H C-C_3 0 13.23122400 12.32682400 33.89196000 L H-H_ 76 0.0000 C-C_R 0 13.47939400 9.97215700 32.99776900 H C-C_R 0 11.63122000 8.70614600 32.12688100 H C-C_3 0 9.32039800 9.69820400 31.84017600 L H-H_ 77 0.0000 C-C_3 0 6.26404400 13.56965200 32.54361100 L H-H_ 80 0.0000 C-C_R 0 5.79596200 15.40951900 34.21727100 H C-C_3 0 9.83877300 15.39136700 35.75444700 L H-H_ 81 0.0000 C-C_R 0 7.43909600 16.19438900 35.78609100 H H-H_ 0 12.41890200 13.00548100 34.22524500 L C-C_3 0 14.09254000 12.03448200 35.13106100 L C-C_3 0 14.05519200 13.08833900 32.84779900 L H-H_ 0 14.54456800 10.02157600 33.20189200 H C-C_R 0 12.97602100 8.80373100 32.44450300 H H-H_ 0 11.28001200 7.78818800 31.66541500 H H-H_ 0 8.74951300 10.60678600 32.11645600 L C-C_3 0 8.57275200 8.51581300 32.45848600 L C-C_3 0 9.29020200 9.62082600 30.31012400 L C-C_3 0 4.92991000 12.86056800 32.82540200 L H-H_ 0 7.01660400 12.77120100 32.37788300 L C-C_3 0 6.16635000 14.37496700 31.24325900 L H-H_ 0 4.79412000 15.50616900 33.81011000 H C-C_R 0 6.15715100 16.24607300 35.26343100 H H-H_ 0 10.46331500 14.60931000 35.27920800 L C-C_3 0 10.46343800 16.73529000 35.36392800 L C-C_3 0 9.93906400 15.16444800 37.26365400 L H-H_ 0 7.69583000 16.88997400 36.57929700 H H-H_ 0 13.58078500 11.32833000 35.81386300 L H-H_ 0 14.28522300 12.97590000 35.68903900 L H-H_ 0 15.07337200 11.59445700 34.85227300 L H-H_ 0 14.92414500 12.48615100 32.50579700 L H-H_ 0 14.43242900 14.04061600 33.27873000 L H-H_ 0 13.43136200 13.33775700 31.96499200 L H-H_ 0 13.64287200 7.97148400 32.24078000 H H-H_ 0 9.00225000 7.54403100 32.13771000 L H-H_ 0 7.50523200 8.53897500 32.15404000 L H-H_ 0 8.62473300 8.58801300 33.56121100 L H-H_ 0 9.83217200 10.48727300 29.87382400 L H-H_ 0 8.24093600 9.65421700 29.94589100 L H-H_ 0 9.76001400 8.68360100 29.94297400 L H-H_ 0 4.92116400 12.42186300 33.84206700 L H-H_ 0 4.77465600 12.03911100 32.09354200 L H-H_ 0 4.07027000 13.55868800 32.74257900 L H-H_ 0 5.38306100 15.15984000 31.31552200 L H-H_ 0 5.91613600 13.70255000 30.39473900 L H-H_ 0 7.13473700 14.86548300 31.01453700 L H-H_ 0 5.43929500 16.95909400 35.65741900 H H-H_ 0 9.95734300 17.58117200 35.87605500 L H-H_ 0 11.53984700 16.75127600 35.63942200 L H-H_ 0 10.38938600 16.88618000 34.26547800 L H-H_ 0 9.44206800 15.97524100 37.83582800 L H-H_ 0 9.46381000 14.19859500 37.51979000 L H-H_ 0 11.00493700 15.12835400 37.57264500 L 1 2 1.0 3 1.0 4 1.0 32 1.0 2 3 4 5 6 1.0 7 1.0 8 1.0 32 1.0 6 7 8 9 10 1.0 15 1.5 22 1.5 10 11 12 1.0 30 1.0 43 1.0 47 1.0 12 13 14 1.0 18 1.0 59 1.0 63 1.0 14 15 16 1.0 21 1.5 16 17 22 1.5 32 1.0 34 1.5 18 24 1.5 31 1.5 19 20 1.0 28 2.0 35 1.0 20 21 34 1.5 39 1.0 22 23 1.0 23 24 25 1.0 41 1.5 25 26 27 1.0 30 1.5 41 1.5 27 28 29 1.0 37 1.0 29 30 31 1.5 31 35 1.0 32 33 1.0 33 34 37 1.0 35 36 1.5 36 37 1.5 67 1.0 37 38 67 1.0 39 40 1.0 51 1.0 55 1.0 40 41 42 1.0 42 43 44 1.0 45 1.0 46 1.0 44 45 46 47 48 1.0 49 1.0 50 1.0 48 49 50 51 52 1.0 53 1.0 54 1.0 52 53 54 55 56 1.0 57 1.0 58 1.0 56 57 58 59 60 1.0 61 1.0 62 1.0 60 61 62 63 64 1.0 65 1.0 66 1.0 64 65 66 67 68 1.0 69 1.0 68 69 70 1.5 71 1.5 70 72 1.0 73 1.0 71 74 1.0 75 1.0 72 76 1.5 77 1.5 73 74 2.0 78 1.0 74 79 1.0 75 80 1.5 81 1.5 76 82 1.0 83 1.5 77 84 1.5 85 1.0 78 79 80 86 1.0 87 1.5 81 88 1.0 89 1.5 82 90 1.0 91 1.0 92 1.0 83 93 1.0 94 1.5 84 94 1.5 95 1.0 85 96 1.0 97 1.0 98 1.0 86 99 1.0 100 1.0 101 1.0 87 102 1.0 103 1.5 88 104 1.0 105 1.0 106 1.0 89 103 1.5 107 1.0 90 91 108 1.0 109 1.0 110 1.0 92 111 1.0 112 1.0 113 1.0 93 94 114 1.0 95 96 97 115 1.0 116 1.0 117 1.0 98 118 1.0 119 1.0 120 1.0 99 121 1.0 122 1.0 123 1.0 100 101 124 1.0 125 1.0 126 1.0 102 103 127 1.0 104 105 128 1.0 129 1.0 130 1.0 106 131 1.0 132 1.0 133 1.0 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 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