%chk=Ni_PMe3_Ph_Ph.chk %mem=16GB %nprocshared=6 #p b3lyp/gen scrf=(smd,solvent=1,4-dioxane) nosymm pop=full cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) pseudo=cards Title Card Required 0 1 C -0.35480400 2.26635300 0.08598300 C -0.47837800 3.09983700 -1.03746600 C -0.41551300 2.84875700 1.36255700 C -0.68139100 4.47600400 -0.88690000 H -0.41733800 2.67314300 -2.03570500 C -0.62182900 4.22512400 1.51167900 H -0.30338000 2.22509000 2.24660300 C -0.75762000 5.04394800 0.38782600 H -0.77467900 5.10538200 -1.76972300 H -0.67202100 4.65674600 2.50937100 H -0.91324200 6.11361200 0.50356300 C 1.61631400 0.40321500 -0.05318800 C 2.09773900 -0.66739600 -0.83700800 C 2.55027300 1.10573000 0.72821000 C 3.44675600 -1.04362000 -0.81449200 H 1.41792900 -1.22496100 -1.48655900 C 3.89747000 0.73896000 0.75250900 H 2.21503300 1.95173700 1.32361600 C 4.34971100 -0.33857500 -0.01718400 H 3.79090800 -1.87478900 -1.42699100 H 4.59988000 1.29369600 1.37176500 H 5.40001800 -0.61999700 -0.00095800 P -2.48878700 0.11917600 -0.16837800 C -3.35751700 0.71209000 1.34375100 H -3.13193600 1.77283200 1.49053300 H -4.44250800 0.57810900 1.26558100 H -2.98951100 0.16251700 2.21663900 C -3.12617000 -1.60336500 -0.36265900 H -4.22210300 -1.63001500 -0.36381400 H -2.76184000 -2.02945800 -1.30387800 H -2.75695200 -2.22698900 0.45880200 C -3.34843300 1.03212900 -1.51718000 H -4.43486100 0.89544100 -1.46865300 H -3.11229300 2.09722700 -1.43213700 H -2.98546700 0.68014800 -2.48882100 Ni -0.24819900 0.42884900 -0.09576800 H 0 S 3 1.00 34.0613410 0.60251978D-02 5.1235746 0.45021094D-01 1.1646626 0.20189726 S 1 1.00 0.32723041 1.0000000 S 1 1.00 0.10307241 1.0000000 P 1 1.00 1.40700000 1.0000000 P 1 1.00 0.38800000 1.0000000 P 1 1.00 0.95774129632D-01 1.0000000 D 1 1.00 1.05700000 1.0000000 **** C 0 S 6 1.00 13575.3496820 0.22245814352D-03 2035.2333680 0.17232738252D-02 463.22562359 0.89255715314D-02 131.20019598 0.35727984502D-01 42.853015891 0.11076259931 15.584185766 0.24295627626 S 2 1.00 6.2067138508 0.41440263448 2.5764896527 0.23744968655 S 1 1.00 0.57696339419 1.0000000 S 1 1.00 0.22972831358 1.0000000 S 1 1.00 0.95164440028D-01 1.0000000 S 1 1.00 0.48475401370D-01 1.0000000 P 4 1.00 34.697232244 0.53333657805D-02 7.9582622826 0.35864109092D-01 2.3780826883 0.14215873329 0.81433208183 0.34270471845 P 1 1.00 0.28887547253 .46445822433 P 1 1.00 0.10056823671 .24955789874 D 1 1.00 1.09700000 1.0000000 D 1 1.00 0.31800000 1.0000000 D 1 1.00 0.90985336424D-01 1.0000000 F 1 1.00 0.76100000 1.0000000 **** P 0 S 7 1.00 52426.9992330 0.55207164100D-03 7863.2660552 0.42678595308D-02 1789.5227333 0.21931529186D-01 506.27300165 0.85667168373D-01 164.60698546 0.24840686605 58.391918722 0.46336753971 21.643663201 0.35350558156 S 3 1.00 99.013837620 0.21895679958D-01 30.550439817 0.95650470295D-01 5.4537087661 -0.29454270186 S 2 1.00 2.6503362563 1.3294381200 1.2726688867 0.66109396473 S 1 1.00 0.31645005203 1.0000000 S 1 1.00 0.11417466938 1.0000000 S 1 1.00 0.48831315225D-01 1.0000000 P 5 1.00 472.27219248 0.25710623052D-02 111.58882756 0.20250297999D-01 35.445936418 0.91580716787D-01 12.990776875 0.25749454014 5.0486221658 0.42862899758 P 1 1.00 1.9934049566 .34359817849 P 1 1.00 0.66527284430 1.0000000 P 1 1.00 0.25516832128 1.0000000 P 1 1.00 0.90357762251D-01 1.0000000 D 1 1.00 3.12000000 1.0000000 D 1 1.00 0.648000000 1.0000000 D 1 1.00 0.218000000 1.0000000 D 1 1.00 0.73569545334D-01 1.0000000 F 1 1.00 0.452000000 1.0000000 **** Ni 0 S 8 1.00 351535.7293500 0.22529386884D-03 52695.8092830 0.17468616223D-02 11992.4682930 0.90849992136D-02 3394.5776689 0.36940748447D-01 1105.3594585 0.12032819950 397.14677769 0.28596715057 154.27542974 0.40983020196 61.018723780 0.21620642851 S 4 1.00 384.45559739 -0.24651279268D-01 119.04879199 -0.11658505277 19.137012223 0.54864126676 8.1526718562 0.52640051122 S 2 1.00 12.579408642 -0.22797884293 2.0870866081 0.70703738215 S 1 1.00 0.86432568555 1.0000000 S 1 1.00 0.13283169217 1.0000000 S 1 1.00 0.46845327726D-01 1.0000000 P 6 1.00 1883.0907486 0.23748258443D-02 445.95155320 0.19289457172D-01 143.08430815 0.90718211507D-01 53.372920722 0.26181414117 21.321919357 0.42309149832 8.6643561994 0.24641686015 P 3 1.00 34.144255211 -0.29677129163D-01 4.7122455921 0.55616824096 1.8709231845 0.96357766460 P 1 1.00 0.70370016267 1.0000000 P 1 1.00 0.2646000 1.0000000 P 1 1.00 0.0995500 1.0000000 P 1 1.00 0.36887339850D-01 1.0000000 D 4 1.00 74.591603465 0.12077454672D-01 21.590632752 0.74637262154D-01 7.6246142580 0.23236775502 2.8632206762 0.39042651680 D 1 1.00 1.0311063388 .39509498921 D 1 1.00 0.33060760691 .21138769167 D 1 1.00 0.1060000 1.0000000 F 1 1.00 4.4460000 1.0000000 F 1 1.00 1.0870000 1.0000000 G 1 1.00 2.8720000 1.0000000 ****