%chk=Poly-Alt-Solv.chk %nprocshared=4 %mem=3GB #p scrf=(solvent=1-hexanol) b97d3/gen pseudo=read nosymm Scan -1 1 Al -5.86127600 2.93581200 4.52660900 O -4.30158800 2.59797600 3.39350300 O -5.39290000 4.35791200 5.62351100 N -6.50393500 4.43666800 2.97680300 O -7.64021500 2.62577500 4.79829100 O -5.70069400 0.39956500 2.59764300 C -6.42864400 5.14312300 5.98355000 C -7.13398100 5.86994200 4.99772400 C -8.24859400 6.63405000 5.34823400 C -8.70258400 6.69279900 6.67034900 C -7.98699900 5.97537900 7.64135800 C -6.86413800 5.20033700 7.32760400 C -6.61237700 5.81446800 3.58937500 H -8.79993800 7.15277100 4.56398900 H -8.33690500 5.98976300 8.67568500 C -8.75607200 3.31247000 4.56255100 C -9.77875900 3.32341400 5.54171500 C -10.93803600 4.06147000 5.29352400 C -11.12833700 4.79377800 4.10912900 C -10.10900200 4.75889500 3.15144300 C -8.93700100 4.02608900 3.36204400 H -11.71609100 4.08123600 6.05945400 H -10.21705800 5.32832600 2.22622900 C -7.81279900 4.02073100 2.37488700 C -3.56855100 3.77530000 3.18022300 C -2.33182900 4.01602600 3.80574900 C -1.69962900 5.24303700 3.56638800 C -2.23334700 6.22608300 2.72554800 C -3.47437000 5.96722100 2.13931800 C -4.14464400 4.75978300 2.36655100 H -0.73502800 5.42247200 4.04270500 H -3.94207900 6.71277500 1.49589600 C -5.52541700 4.51561500 1.84524400 C -6.36323600 -0.73492000 2.33733100 C -7.78712600 -0.78167000 2.45516400 C -8.47244200 -1.97322300 2.20707900 C -7.83444700 -3.15704400 1.81042400 C -6.45091400 -3.09689600 1.65712500 C -5.71690800 -1.92996800 1.91891300 H -2.07224100 -2.08596200 0.25644100 H -9.55914300 -1.96641900 2.31284700 H -5.90812500 -3.98371900 1.32336500 H -5.33779000 -0.68034200 -0.15616600 Al -3.95829000 0.98929500 2.10073400 H -1.85004600 -1.47940900 1.90525000 O -2.18902600 1.57476900 1.80872800 N -3.61819400 -0.86003600 1.01387100 O -4.55699700 1.85623800 0.51560200 H -7.64190800 3.01932900 1.96225200 C -1.26723400 1.18389900 0.94167200 C -1.23198900 -0.12509800 0.39688900 C -0.24332700 -0.48132200 -0.52858800 C 0.75166500 0.41030800 -0.93639900 C 0.71578200 1.70143100 -0.38633400 C -0.26132200 2.10418800 0.52579400 C -2.16304200 -1.19238000 0.89664400 H -0.25965500 -1.49139400 -0.94346600 H 1.46548100 2.43246400 -0.69712300 C -3.97104000 1.66877700 -0.67361000 C -3.53272600 2.75662200 -1.47265900 C -2.85207200 2.49649800 -2.66713600 C -2.59661600 1.19883000 -3.13215700 C -3.08456500 0.13715300 -2.36570800 C -3.76137400 0.35681100 -1.16532200 H -2.48132500 3.34638400 -3.24404300 H -2.90272300 -0.89041400 -2.68587500 C -4.26322400 -0.78457800 -0.33975800 H -4.09897800 -1.74467600 -0.85592300 H -5.59306500 6.21218400 3.59240000 H -7.22559000 6.43766100 2.92026300 H -8.04358800 4.69543700 1.53396300 C -4.22924300 -2.00659500 1.75850800 H -3.97253600 -2.93469300 1.22091800 H -3.73462800 -2.04779900 2.73180000 H -5.55639900 3.57107200 1.29373600 H -5.83230800 5.32813500 1.16815700 O -3.26456300 -0.03587500 3.63672300 C -2.45026500 -0.55854900 4.43129900 O -2.72811500 -1.00770000 5.57822700 O -1.17530200 -0.63886400 3.94540800 C -0.07088000 -1.05320000 4.80363900 C 0.75911900 -1.94881100 3.87808500 H 0.15971000 -2.79089800 3.52856400 C 0.67425000 0.20801800 5.24585500 H -0.02395000 0.83797500 5.80968200 H 1.47480400 -0.08921100 5.93642700 O -5.54934100 1.62793100 5.84543900 C -4.67154200 -0.22709700 5.90705600 C -4.25417100 1.16707600 6.17483900 C 1.25697000 0.96601300 4.04134100 H 0.43644600 1.32808000 3.41194500 H 1.80900700 1.84801600 4.39240700 C 1.42417300 -1.19444400 2.73932800 H 0.61140000 -0.88685500 2.06356200 H 2.07405700 -1.86395600 2.16483200 C 2.17047900 0.06534200 3.19648000 H 2.51416500 0.61072400 2.30902500 H -0.47474200 -1.61398400 5.64935100 H 3.06021300 -0.22150500 3.77693300 I 2.29246800 -3.03696000 5.14511200 H -3.50975500 1.51579600 5.46420600 H -4.91248300 -0.44129600 4.87582400 C -3.81884500 1.48976600 7.60228700 H -3.92501800 2.57305900 7.71801100 H -2.74706400 1.26027800 7.67580500 C -5.28017200 -1.03009000 7.00790800 H -6.09253700 -1.65313600 6.61507500 H -4.49509100 -1.71432500 7.36716600 C -4.59696900 0.72569300 8.70943500 C -5.75285300 -0.13042900 8.16705500 H -3.90056600 0.06502800 9.24713600 H -4.98872200 1.43292500 9.45119700 H -6.55442700 0.51526500 7.79459100 H -6.16268200 -0.76074900 8.96788900 C -1.47467700 7.49993600 2.43720300 H -0.93398700 7.85357600 3.32436800 H -0.73184500 7.34325900 1.64087200 H -2.14844600 8.30014400 2.10743800 C -3.75473100 4.16802000 -1.00670400 H -3.25594100 4.88539300 -1.66980800 H -4.82482300 4.41635800 -0.97567300 H -3.37077300 4.30362100 0.00807200 C -6.15324600 4.36470700 8.35906200 H -6.15974600 3.31133400 8.05326100 H -5.09747100 4.65522700 8.44981600 H -6.62936000 4.45761000 9.34292700 C -9.97849000 7.42298400 7.01878500 H -9.98430900 7.75004000 8.06673500 H -10.12060000 8.30890100 6.38589100 H -10.85223400 6.77095900 6.86780500 C -12.36743200 5.63606400 3.90672000 H -13.26260800 5.13905600 4.30433500 H -12.28234400 6.60786400 4.41771200 H -12.54160500 5.84026700 2.84260600 C -9.54997400 2.57679400 6.82775500 H -10.41836300 2.65684500 7.49310400 H -9.33961900 1.51660400 6.63522900 H -8.66946100 2.97985000 7.34263000 C -8.55787900 0.44917100 2.82327000 H -8.16239400 0.91589600 3.72645200 H -8.49096900 1.20003900 2.02506100 H -9.61880400 0.21922600 2.97559400 C -8.61288300 -4.42880200 1.56606100 H -8.95358300 -4.88507200 2.50842400 H -9.50871200 -4.24293400 0.95698800 H -8.00072200 -5.17423500 1.04271400 C -1.74768900 0.95487100 -4.35719400 H -1.83344500 1.77679700 -5.08033600 H -0.68490800 0.86521500 -4.08375400 H -2.03333300 0.02492700 -4.86681600 C -1.66709100 3.01067500 4.70150300 H -2.14384300 2.98712200 5.68877100 H -1.71559100 2.01819800 4.25230000 H -0.61333900 3.27161000 4.84720300 C -0.29165400 3.50525900 1.06785600 H 0.40652200 4.15439300 0.52490500 H -1.29911000 3.92644900 1.00396500 H -0.02628300 3.52919000 2.13255400 C 1.82623400 0.00412200 -1.91858100 H 2.01825700 0.79655800 -2.65529200 H 2.78391500 -0.20893900 -1.41730500 H 1.53691600 -0.89975300 -2.46957700 C,H,O,N 0 6-311G** **** Al 0 S 2 1.00 0.9615000 -0.5021546 0.1819000 1.2342547 S 1 1.00 0.0657000 1.0000000 P 2 1.00 1.9280000 -0.0712584 0.2013000 1.0162966 P 1 1.00 0.0580000 1.0000000 **** I 0 S 2 1.00 0.7242000 -2.9731048 0.4653000 3.4827643 S 1 1.00 0.1336000 1.0000000 P 2 1.00 1.2900000 -0.2092377 0.3180000 1.1035347 P 1 1.00 0.1053000 1.0000000 **** AL 0 AL-ECP 2 10 d potential 5 1 304.7291926 -10.0000000 2 61.5299768 -63.8079837 2 13.9259006 -22.8972174 2 4.1463626 -8.0063232 2 1.3715443 -0.8829345 s-d potential 5 0 467.8437756 3.0000000 1 79.3992216 50.9705682 2 25.4035967 143.8716460 2 6.9954696 48.0055753 2 1.7860129 14.0114180 p-d potential 6 0 776.2717190 5.0000000 1 118.4992254 93.0595424 2 34.4107276 266.7686329 2 8.7859563 70.0725805 2 2.3406228 17.2290839 2 0.7398386 0.7105331 I 0 I-ECP 3 46 f potential 5 0 1.0715702 -0.0747621 1 44.1936028 -30.0811224 2 12.9367609 -75.3722721 2 3.1956412 -22.0563758 2 0.8589806 -1.6979585 s-f potential 5 0 127.9202670 2.9380036 1 78.6211465 41.2471267 2 36.5146237 287.8680095 2 9.9065681 114.3758506 2 1.9420086 37.6547714 p-f potential 5 0 13.0035304 2.2222630 1 76.0331404 39.4090831 2 24.1961684 177.4075002 2 6.4053433 77.9889462 2 1.5851786 25.7547641 d-f potential 5 0 40.4278108 7.0524360 1 28.9084375 33.3041635 2 15.6268936 186.9453875 2 4.1442856 71.9688361 2 0.9377235 9.3630657