%nprocshared=8 %mem=8000MB %chk=BL_4sty_real #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 -2.00772300 -1.25183700 0.17120800 H C-C_R 0 0.41609900 -1.50828800 -0.09375600 H H-H_ 0 0.49185900 -0.65337100 -0.75411200 H C-C_3 0 0.05195100 -1.28542300 1.19025900 H H-H_ 0 -0.03099100 -0.28115200 1.58702400 H H-H_ 0 -0.00560200 -2.09493100 1.91134500 H C-C_R 0 -1.98538200 0.68092600 -0.20961700 H N-N_R 0 -2.02452800 1.74670400 0.65405400 H C-C_R 0 -2.62082600 2.57866800 -1.29468200 H C-C_R 0 -2.46046700 2.89748200 0.00640900 H H-H_ 0 -2.93162300 3.17659700 -2.13680200 H H-H_ 0 -2.57807300 3.83402300 0.52818000 H N-N_R 0 -2.29656100 1.23357700 -1.42694900 H C-C_R 0 0.80601600 -2.80000400 -0.68283000 H C-C_R 0 0.68342200 -2.99270600 -2.06322900 H C-C_R 0 1.28732000 -3.85276100 0.10260800 H C-C_R 0 0.99570400 -4.21541100 -2.64211600 H H-H_ 0 0.28023600 -2.19552300 -2.68059200 H C-C_R 0 1.60226600 -5.07604700 -0.47558700 H H-H_ 0 1.41369400 -3.71554100 1.17204200 H C-C_R 0 1.44703700 -5.26438300 -1.84667400 H H-H_ 0 0.85382400 -4.35941600 -3.70848000 H H-H_ 0 1.95738800 -5.88974500 0.14978100 H H-H_ 0 1.67444600 -6.22747200 -2.29384700 H C-C_R 0 -2.11846800 0.57770500 -2.71987300 H C-C_R 0 -0.80222800 0.49232500 -3.25721100 H C-C_R 0 -3.22240500 0.09528800 -3.46011200 H C-C_R 0 -0.61661700 -0.24673100 -4.43117100 H C-C_R 0 -2.96743700 -0.64655700 -4.62081100 H C-C_R 0 -1.67918600 -0.86291200 -5.07099500 H H-H_ 0 0.35925800 -0.35345700 -4.89221500 H H-H_ 0 -3.78355300 -1.06197600 -5.20310200 H H-H_ 0 -1.50567100 -1.45641200 -5.96244900 H C-C_R 0 -1.41732100 1.77958400 1.98007300 H C-C_R 0 -2.13421000 1.37701700 3.12803000 H C-C_R 0 -0.07502300 2.23069000 2.10119500 H C-C_R 0 -1.44589800 1.25967000 4.34203800 H C-C_R 0 0.55072600 2.12182500 3.34847400 H C-C_R 0 -0.10910900 1.59667600 4.44655700 H H-H_ 0 -1.95690800 0.91471700 5.23572900 H H-H_ 0 1.57673100 2.44891200 3.48614400 H H-H_ 0 0.40781000 1.49167100 5.39475400 H C-C_3 0 0.34051000 1.35188000 -2.71579400 L H-H_ 26 0.0000 C-C_3 0 0.28351900 2.75582600 -3.32769500 L C-C_3 0 1.74293700 0.75302800 -2.93662300 L H-H_ 0 0.22058200 1.45168600 -1.62568000 L H-H_ 0 -0.70030500 3.23098100 -3.14468400 L H-H_ 0 1.06363800 3.40507400 -2.87547800 L H-H_ 0 0.44746600 2.71217000 -4.42603000 L H-H_ 0 1.77656300 -0.31657300 -2.65204600 L H-H_ 0 2.06602500 0.84825100 -3.99503800 L H-H_ 0 2.48867900 1.29252900 -2.31627700 L C-C_3 0 -3.63485800 1.15347900 3.11920200 L H-H_ 35 0.0000 C-C_3 0 -4.35352800 2.15302200 4.03454700 L C-C_3 0 -3.98384400 -0.28909000 3.50883700 L H-H_ 0 -4.02881200 1.35167600 2.11327900 L H-H_ 0 -4.08165200 3.19341800 3.75377200 L H-H_ 0 -5.45415400 2.04521700 3.92550400 L H-H_ 0 -4.09337900 1.99139900 5.10193300 L H-H_ 0 -3.36738500 -1.00896300 2.93108200 L H-H_ 0 -3.80085100 -0.47071700 4.58902800 L H-H_ 0 -5.05598400 -0.49217100 3.30137400 L C-C_3 0 0.69363200 2.89399800 0.96073200 L H-H_ 36 0.0000 C-C_3 0 1.99940200 2.15288900 0.64360900 L C-C_3 0 0.97225700 4.36818100 1.27714300 L H-H_ 0 0.09938000 2.89531800 0.03365000 L H-H_ 0 1.79526900 1.08691800 0.41766300 L H-H_ 0 2.48850000 2.60923400 -0.24254200 L H-H_ 0 2.71731400 2.20373200 1.48833800 L H-H_ 0 0.02129100 4.89816000 1.49956900 L H-H_ 0 1.65282000 4.47593500 2.14829200 L H-H_ 0 1.44326600 4.86508300 0.40175600 L C-C_3 0 -4.66494800 0.44955200 -3.13159600 L H-H_ 27 0.0000 C-C_3 0 -5.53877600 -0.80447900 -2.97417800 L C-C_3 0 -5.25019700 1.37910200 -4.20185400 L H-H_ 0 -4.71252000 1.02040800 -2.19131000 L H-H_ 0 -5.05156700 -1.54336100 -2.30581300 L H-H_ 0 -6.52330300 -0.52969800 -2.53998900 L H-H_ 0 -5.72637600 -1.29633700 -3.95162000 L H-H_ 0 -4.61881700 2.28761300 -4.30642200 L H-H_ 0 -5.31272700 0.87369800 -5.18906900 L H-H_ 0 -6.27184200 1.70391300 -3.90927700 L C-C_R 0 -3.96096100 -1.27215400 0.27285800 H C-C_R 0 -4.78248300 -0.13247300 0.18182100 H N-N_R 0 -4.55066500 -2.44991700 0.55124000 H C-C_R 0 -6.15833200 -0.20803200 0.37263900 H H-H_ 0 -4.36121700 0.84306400 -0.02206900 H C-C_R 0 -5.86880200 -2.52910900 0.72174000 H C-C_R 0 -6.73141400 -1.44153700 0.64484800 H H-H_ 0 -6.76761200 0.69019800 0.30356600 H H-H_ 0 -6.25763400 -3.52383700 0.93623800 H H-H_ 0 -7.79945100 -1.56211800 0.79705800 H C-C_R 0 -2.04670500 -5.25993600 -0.57940900 H C-C_R 0 -2.18704100 -3.87773400 -0.90229000 H C-C_R 0 -2.44933200 -3.46119200 -2.21477100 H C-C_R 0 -2.53116100 -4.42075500 -3.20787900 H C-C_R 0 -2.35403700 -5.78873400 -2.91032100 H C-C_R 0 -2.11907100 -6.21028000 -1.61169600 H C-C_R 0 -1.82354800 -5.30697500 0.82872200 H C-C_R 0 -1.81843800 -3.99307100 1.24972200 H H-H_ 0 -2.57272400 -2.40563700 -2.44147600 H H-H_ 0 -2.73225700 -4.11687500 -4.23303900 H H-H_ 0 -2.41402600 -6.52199600 -3.71129200 H H-H_ 0 -1.99259500 -7.26904700 -1.39428600 H H-H_ 0 -1.67658700 -6.18484700 1.44490100 H H-H_ 0 -1.69521800 -3.62013600 2.26041100 H N-N_R 0 -2.00720300 -3.12184300 0.22042200 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 86 1.5 87 1.0 85 88 1.5 86 89 1.5 90 1.0 87 88 89 1.5 91 1.0 89 92 1.0 90 91 92 93 94 1.5 98 1.5 99 1.5 94 95 1.5 107 1.5 95 96 1.5 101 1.0 96 97 1.5 102 1.0 97 98 1.5 103 1.0 98 104 1.0 99 100 1.5 105 1.0 100 106 1.0 107 1.5 101 102 103 104 105 106 107 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 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