! wb97x-d3 ! def2-TZVPP ! def2/J RIJCOSX GRIDX6 NOFINALGRIDX ! grid4 nofinalgrid ! scfconv7 ! smallprint printgap noloewdin ! NOSOSCF %MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 end %pal nprocs 8 end %cpcm smd true smdsolvent "1-OCTANOL" end *xyz 0 1 Cl -5.4351030520 -0.4800326525 0.2962697987 O 2.9103998762 -0.2755605888 -1.4628018220 O 0.3645497629 -0.4777478741 -0.5197707885 N 1.1971300180 1.6153428361 0.0738866604 N 1.4869876660 2.1512575324 -1.1169844474 N 0.9882193421 3.7548623846 0.3570846591 C 3.0580443314 -1.7240651365 0.4419766091 C 2.7018517144 -0.3143402587 -0.0791734836 C 1.2901507573 0.1806645710 0.2856016213 C 2.8455259880 -1.7853591168 1.9558724311 C 2.2565086476 -2.8403714371 -0.2301201156 C 4.5482481198 -1.9473170969 0.1577548045 C 0.9059495312 2.5873275513 0.9441841069 C -0.9650164379 -0.4215557710 -0.2561934675 C 1.3470661954 3.4331946867 -0.9012097476 C -1.7881656259 -0.9598475665 -1.2425712335 C -1.5290818691 0.0957652589 0.9028478856 C -3.1595045904 -0.9831240136 -1.0746818669 C -2.9081031900 0.0763870506 1.0693818070 C -3.7158163250 -0.4596190088 0.0840903106 H 3.3772783952 0.3815141648 0.4454264557 H 1.1114634711 0.0272472170 1.3532932560 H 3.3363027657 -0.9572720417 2.4737856242 H 1.7903791463 -1.7782295263 2.2376778132 H 3.2652648439 -2.7096177315 2.3570120659 H 2.6455845539 -3.8109594860 0.0856839815 H 2.3300407062 -2.8006895474 -1.3170595418 H 1.1998658394 -2.8203124019 0.0356038614 H 4.7687124749 -1.9510443622 -0.9093749486 H 4.8697432862 -2.9093685282 0.5611095995 H 5.1665665117 -1.1761096802 0.6239196624 H 2.6865742263 0.6084780511 -1.7863333220 H 0.6505919823 2.4008843906 1.9758708034 H 1.5100537702 4.1631300210 -1.6784544090 H -1.3474715814 -1.3657027630 -2.1441650395 H -0.9336707875 0.5080745254 1.7048409368 H -3.7874739220 -1.4060484534 -1.8471749819 H -3.3372661519 0.4835153711 1.9746515322 *