%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization polyoxin CONF125 gas -1 1 O -2.2972834584 2.5415022468 0.3328963447 O -4.3784391686 2.0639110744 1.8038403237 O -5.2403114761 1.5122691380 -0.7158937085 O 3.1976179192 1.6792266579 -1.7574135335 O 4.6650188605 0.0305232125 -2.4404992753 O -0.9111234401 3.0436394510 -2.2963003775 O -0.6631350989 -3.2658040764 1.3004035029 O 2.4785734727 -2.4243945349 0.1577044953 O 4.1542321922 -0.4887555548 0.4809412060 O 1.5187720215 -0.6613858706 -3.1428977196 O 0.3111685085 -3.1473046213 -1.2509741260 O 2.2826798140 1.5213666308 1.4430004761 O 0.4258152971 1.1776530636 2.6726828374 N -1.7284686472 1.0707787944 -1.4537124406 N -0.9802750552 -1.1982006678 2.1684507962 N 0.2516714519 1.1534994659 -2.6744039417 N 1.9074128445 -3.3140254282 2.6496352172 N 0.3685832473 2.4284617555 0.7771068947 C -2.7926257317 0.2718783862 1.8381032348 C -4.0765179206 0.7993203364 1.2624630129 C -4.0252761930 0.9501599214 -0.2756365045 C -2.8235403865 1.8776124084 -0.6811384423 C -2.2758841991 -0.9461528475 1.7021547377 C 3.9130411658 0.8302746799 -2.0804432038 C -1.5702568448 -0.2698362620 -1.4457370705 C -0.8180626801 1.8489701721 -2.1443995883 C -0.2279882832 -2.2612287065 1.8646494524 C 1.2480588227 -2.0978775759 2.2455987312 C 2.0253071163 -1.4533693590 1.0641021251 C -0.5563648338 -0.9613698597 -2.0230292375 C 3.2845322105 -0.7142093459 1.5578306326 C 0.5034503397 -0.2054516204 -2.6479354723 C -0.5615315855 -2.4574631822 -2.1204315764 C 3.0170203564 0.6152169996 2.2466311439 C 0.9656681359 1.6773331739 1.6922510933 H -2.1993157450 1.0050292037 2.3702555065 H -4.9103580481 0.1296535593 1.5062153302 H -3.9952612880 -0.0376017252 -0.7424622378 H -3.2176304793 2.5117708948 -1.4949133969 H -2.7639336352 -1.7750780247 1.2052785227 H -0.4974566281 -0.3774914332 2.5388846128 H -3.6080856917 2.5909304264 1.4732508313 H -5.4398697200 2.2131658987 -0.0830122145 H -2.3489416177 -0.8268052699 -0.9501582198 H 1.2904862418 -1.3967460167 3.0855149221 H 1.3682215026 -0.7399370403 0.5485303064 H 0.9454591892 1.7332813375 -3.1232377549 H 3.7644872134 -1.3553011114 2.3165118152 H 1.3555384788 -3.7986530248 3.3434961359 H 1.9980247704 -3.9292351140 1.8528152609 H -0.2724574577 -2.7392224501 -3.1345401594 H -1.5890220657 -2.8118213618 -1.9767540671 H 2.5243971041 0.4532808530 3.2057717689 H 3.9793646905 1.0907435334 2.4474088217 H 1.7962122677 -2.5902822195 -0.5248759619 H 4.0800869658 -1.2785726701 -0.0715695958 H -0.1339818803 -3.2979542539 -0.3967799441 H 0.9120567470 2.7590510100 -0.0015632263 H -0.6752441828 2.5031406508 0.7011631180 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction polyoxin CONF125 gas -1 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum polyoxin CONF125 gas -1 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point polyoxin CONF125 gas -1 1