%mem=16GB %nprocshared=8 #p opt freq b3lyp/TZVP scrf=(smd,solvent=1,4-dioxane) nosymm pop=full cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) TEXT 0 1 P 7.30747200 2.92161300 5.41652900 C 5.50757600 3.36942300 5.03076200 H 4.88321500 2.47518000 5.14751500 C 7.22843000 2.48098900 7.25459400 H 7.02683200 3.44552400 7.73341600 C 8.61679400 2.03094700 7.73371900 H 8.87257300 1.07904300 7.25376800 H 9.36902800 2.75684100 7.41126000 C 5.42747400 3.85395400 3.57252500 H 6.16134600 4.65529500 3.44771400 H 5.72785900 3.05840600 2.88726300 C 6.14842200 1.49340200 7.71753300 H 5.15533500 1.82663700 7.40656600 H 6.31240300 0.51876700 7.24547800 C 7.41438500 1.21436400 4.59112100 H 6.97396500 0.44394400 5.22777600 H 6.79612000 1.26279800 3.69271000 C 4.99654000 4.46690900 5.97545200 H 4.99071800 4.11788000 7.00988700 H 5.69244400 5.31126900 5.93785700 C 6.18080900 1.31195900 9.24218100 H 5.91541200 2.26213800 9.72067200 H 5.42366000 0.58377000 9.54990000 C 4.03671900 4.36959700 3.18643600 H 4.05250900 4.75221700 2.15972400 H 3.32435200 3.53613600 3.19704900 C 8.65459700 1.84461100 9.25388900 H 9.64193500 1.48868800 9.56440900 H 8.50694800 2.81859100 9.73534500 C 3.59500200 4.95694400 5.59542400 H 2.87870000 4.13536600 5.71502200 H 3.28123600 5.74982300 6.28143500 C 7.56705100 0.87501000 9.72755100 H 7.57859900 0.79371900 10.81879400 H 7.78394000 -0.12674100 9.33628100 C 3.55068600 5.45507900 4.14908200 H 2.53888400 5.77719900 3.88476500 H 4.19761800 6.33605500 4.05827800 P 9.83286200 2.38269700 3.63272900 C 11.59876500 1.80550000 4.00206600 H 11.69971800 0.75123000 3.71701800 C 9.75014600 2.16254100 1.74267600 H 10.41936100 2.94542400 1.36064400 C 8.33646100 2.48953600 1.24263800 H 7.64325600 1.72965800 1.61806800 H 8.00935400 3.43926200 1.66966000 C 11.85601700 1.94849700 5.51150000 H 11.63979600 2.98535800 5.79403400 H 11.16111700 1.32788300 6.08140900 C 10.24063700 0.83763100 1.14421500 H 11.26334600 0.62148000 1.46201600 H 9.61767800 0.01978000 1.51798600 C 8.85868000 0.85674600 4.22097300 H 8.88746700 0.05004900 3.48449900 H 9.38726600 0.49358000 5.10379600 C 12.62666600 2.63390100 3.22051600 H 12.48738300 2.51404100 2.14244800 H 12.45274900 3.69291800 3.45569400 C 10.16715300 0.85384500 -0.38961600 H 10.87289700 1.60126400 -0.77393800 H 10.48880200 -0.11216600 -0.79051200 C 13.29625800 1.58929200 5.89320800 H 13.44254600 1.74124500 6.96683300 H 13.46953900 0.52348700 5.69965900 C 8.25947900 2.50948100 -0.28628100 H 7.23428000 2.71330600 -0.61131400 H 8.87786900 3.33138900 -0.66603700 C 14.07115600 2.27598900 3.59301600 H 14.27404100 1.24240900 3.28814900 H 14.76888000 2.90941300 3.03521600 C 8.75728000 1.19105900 -0.88635800 H 8.74192300 1.23799300 -1.97936500 H 8.07193400 0.38565800 -0.59749500 C 14.31038600 2.41578000 5.09863500 H 15.33179000 2.11526400 5.35120600 H 14.21181100 3.47036100 5.38118700 Ni 9.00913800 4.04507800 4.65571000 S 9.55098400 6.15733000 5.04177500 C 8.16293100 7.04527900 5.90264300 K 10.58114500 5.79363100 2.17183200 H 8.41462500 8.10940400 5.93441400 H 7.25443400 6.94059000 5.30259500 C 7.91381100 6.51558600 7.30786300 O 8.38150900 6.29914300 0.67004300 H 7.72842900 5.44136100 7.23068800 H 8.82644500 6.62729600 7.90139900 C 6.74325900 7.20621800 8.01229400 C 7.20397800 6.32612500 1.50277200 C 8.01091800 6.34406800 -0.71565600 H 6.93032800 8.27701900 8.13850300 H 5.81488600 7.10032400 7.44376500 H 6.57043700 6.78357400 9.00641700 H 7.54279900 6.32020100 2.54145500 H 6.61950500 5.42065700 1.31461500 C 6.37019800 7.55679000 1.20406700 C 7.19261100 7.59068200 -0.99727100 H 7.42771000 5.45219700 -0.96800000 H 8.93587300 6.33676400 -1.29508400 H 5.43661500 7.51675700 1.76648600 H 6.91672700 8.46377700 1.49718200 O 6.02412100 7.61542700 -0.18045500 H 7.80471300 8.48680300 -0.81714100 H 6.85801000 7.60154200 -2.03627500