%nprocshared=24 %mem=90GB %oldchk=AuClIPr-HFIP-propyne_121_opt2_spp %chk=AuClIPr-HFIP-propyne_121_opt2_sppd #p gfinput gfprint scf(maxcyc=400,xqc) nosymm mn15/genecp sp scrf(smd,solvent=generic,read) guess=read geom=checkpoint D sp def2-TZVPPD 0 1 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 **** N 0 S 6 1.00 19730.8006470 0.21887984991D-03 2957.8958745 0.16960708803D-02 673.22133595 0.87954603538D-02 190.68249494 0.35359382605D-01 62.295441898 0.11095789217 22.654161182 0.24982972552 S 2 1.00 8.9791477428 0.40623896148 3.6863002370 0.24338217176 S 1 1.00 0.84660076805 1.0000000 S 1 1.00 0.33647133771 1.0000000 S 1 1.00 0.13647653675 1.0000000 S 1 1.00 0.68441605847D-01 1.0000000 P 4 1.00 49.200380510 0.55552416751D-02 11.346790537 0.38052379723D-01 3.4273972411 0.14953671029 1.1785525134 0.34949305230 P 1 1.00 0.41642204972 .45843153697 P 1 1.00 0.14260826011 .24428771672 D 1 1.00 1.65400000 1.0000000 D 1 1.00 0.46900000 1.0000000 D 1 1.00 0.12829642058 1.0000000 F 1 1.00 1.09300000 1.0000000 **** O 0 S 6 1.00 27032.3826310 0.21726302465D-03 4052.3871392 0.16838662199D-02 922.32722710 0.87395616265D-02 261.24070989 0.35239968808D-01 85.354641351 0.11153519115 31.035035245 0.25588953961 S 2 1.00 12.260860728 0.39768730901 4.9987076005 0.24627849430 S 1 1.00 1.1703108158 1.0000000 S 1 1.00 0.46474740994 1.0000000 S 1 1.00 0.18504536357 1.0000000 S 1 1.00 0.70288026270D-01 1.0000000 P 4 1.00 63.274954801 0.60685103418D-02 14.627049379 0.41912575824D-01 4.4501223456 0.16153841088 1.5275799647 0.35706951311 P 1 1.00 0.52935117943 .44794207502 P 1 1.00 0.17478421270 .24446069663 P 1 1.00 0.51112745706D-01 1.0000000 D 1 1.00 2.31400000 1.0000000 D 1 1.00 0.64500000 1.0000000 D 1 1.00 0.14696477366 1.0000000 F 1 1.00 1.42800000 1.0000000 **** F 0 S 6 1.00 35479.1004410 0.21545014888D-03 5318.4728983 0.16700686527D-02 1210.4810975 0.86733211476D-02 342.85518140 0.35049933175D-01 112.01943181 0.11165320133 40.714740248 0.25988506647 S 2 1.00 16.039678111 0.39422966880 6.5038186740 0.24998238551 S 1 1.00 1.5440477509 1.0000000 S 1 1.00 0.61223452862 1.0000000 S 1 1.00 0.24027979698 1.0000000 S 1 1.00 0.90918446478D-01 1.0000000 P 4 1.00 80.233900483 0.63685999134D-02 18.594010743 0.44303143530D-01 5.6867902653 0.16867248708 1.9511006294 0.36166346255 P 1 1.00 0.66970211298 .44202901491 P 1 1.00 0.21651300410 .24319875730 P 1 1.00 0.59613282472D-01 1.0000000 D 1 1.00 3.10700000 1.0000000 D 1 1.00 0.85500000 1.0000000 D 1 1.00 0.18608388111 1.0000000 F 1 1.00 1.91700000 1.0000000 **** Cl 0 S 7 1.00 69507.9909450 0.54314897497D-03 10426.1568800 0.41990463961D-02 2373.2334061 0.21592141679D-01 671.56420071 0.84598850094D-01 218.41999790 0.24757249724 77.572249714 0.47016930228 28.888815277 0.37436370716 S 3 1.00 127.10527185 0.25182166603D-01 39.339582961 0.10786112456 7.6740679989 -0.27408821574 S 2 1.00 3.8745627630 1.3213875014 1.8385832573 0.68636955368 S 1 1.00 0.50229057542 1.0000000 S 1 1.00 0.17962723420 1.0000000 S 1 1.00 0.61133095854D-01 1.0000000 P 5 1.00 666.50423284 0.23632663836D-02 157.64241690 0.18879300374D-01 50.262520978 0.87206341273D-01 18.536078105 0.25285612970 7.2940532777 0.43507154820 P 1 1.00 2.9433248995 .35026513165 P 1 1.00 1.0404970818 1.0000000 P 1 1.00 0.38456415080 1.0000000 P 1 1.00 0.13069642732 1.0000000 P 1 1.00 0.35381580722D-01 1.0000000 D 1 1.00 4.61000000 1.0000000 D 1 1.00 1.01100000 1.0000000 D 1 1.00 0.339000000 1.0000000 D 1 1.00 0.99601358790D-01 1.0000000 F 1 1.00 0.706000000 1.0000000 **** Au 0 S 3 1.00 30.000000000 0.20749231108 27.000000000 -0.33267893394 14.746824331 0.38302817958 S 1 1.00 5.6017248938 1.0000000 S 1 1.00 1.3874162443 1.0000000 S 1 1.00 0.62923031957 1.0000000 S 1 1.00 0.14027517613 1.0000000 S 1 1.00 0.49379413761D-01 1.0000000 P 4 1.00 15.500000000 0.15001711880 14.000000000 -0.23609813183 6.4227368205 0.31458896948 1.6595601681 -0.57279670446 P 1 1.00 0.79402913993 1.0000000 P 1 1.00 0.35125155397 1.0000000 P 1 1.00 0.11801737494 1.0000000 P 1 1.00 0.45000000000D-01 1.0000000 D 4 1.00 9.5524098656 0.40145559502D-01 7.2698886937 -0.93690906606D-01 1.7746496789 0.31746282317 0.79960541055 0.46795192483 D 1 1.00 0.33252279372 1.0000000 D 1 1.00 0.12445133105 1.0000000 F 1 1.00 1.4246900 1.0000000 F 1 1.00 0.4683400 1.0000000 G 1 1.00 1.1469000 1.0000000 **** AU 0 AU-ECP 3 60 f potential 2 2 4.78982000 30.49008890 2 2.39491000 5.17107381 s-f potential 4 2 13.20510000 426.84667920 2 6.60255000 37.00708285 2 4.78982000 -30.49008890 2 2.39491000 -5.17107381 p-f potential 4 2 10.45202000 261.19958038 2 5.22601000 26.96249604 2 4.78982000 -30.49008890 2 2.39491000 -5.17107381 d-f potential 4 2 7.85110000 124.79066561 2 3.92555000 16.30072573 2 4.78982000 -30.49008890 2 2.39491000 -5.17107381 Eps=16.7 EpsInf=1.625625 HBondAcidity=1.96 HBondBasicity=0.00 SurfaceTensionAtInterface=23.23 CarbonAromaticity=0.00 ElectronegativeHalogenicity=0.60