%nprocshared=64 %mem=880000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.189283.ax4-login/rwf %NoSave # opt freq b3lyp/6-311g(d,p) empiricaldispersion=gd3bj integral=(acc2e=12,grid=ultrafine) output=wfn sr220_xl_can 0 1 C -3.98403200 0.16884300 -1.41749000 C -2.05841900 0.31357500 0.25471500 C -2.76946300 -3.85351700 -2.47196000 C -4.31888900 -1.81476900 -2.72202100 C -3.66867200 -4.50437900 -3.53361900 C -2.50260100 -1.70262900 -1.16125900 C -5.91942900 0.17578200 -3.04179000 C -6.62661200 -0.71809500 -4.07144700 C -3.21338100 -2.42742100 -2.11858600 C -2.88062500 -0.40731800 -0.80046000 C -2.80954400 -4.72541400 -1.20046000 C -5.43574900 1.45402400 -3.75915800 C -4.71856200 -0.51971200 -2.38729400 C -6.94068000 0.55975300 -1.94971700 C -1.32708500 -3.81793700 -3.01370000 H -4.25903600 1.17954800 -1.15106100 H -1.63715400 -2.14013900 -0.67546100 H -4.87576300 -2.35878000 -3.46813400 H -7.47262900 -0.17928200 -4.50562400 H -5.95749500 -0.99952100 -4.88867700 H -7.01367600 -1.63247700 -3.61435500 H -3.30882000 -5.51401100 -3.74781600 H -7.80868400 1.05339400 -2.39696300 H -0.98773000 -4.83033600 -3.25332600 H -6.28094400 1.97427700 -4.21986500 H -4.71612400 1.20735600 -4.54368600 H -4.94982200 2.14403000 -3.06687000 H -3.81518300 -4.74662300 -0.77266300 H -1.27387100 -3.21582200 -3.92369400 H -6.50697900 1.24288400 -1.21716800 H -7.28861300 -0.32920500 -1.41695300 H -0.63128600 -3.39866600 -2.28614900 H -4.70394200 -4.58587700 -3.19265400 H -2.12795700 -4.34484300 -0.44010700 H -2.51298100 -5.75272000 -1.43354300 H -3.65871700 -3.94268600 -4.47121300 C -3.30286300 2.44403800 0.83070200 C -0.14555300 4.83474900 -0.91562800 C -2.42752700 4.59820300 0.25176000 C -0.37321800 6.34736300 -0.77801600 C -1.21570500 2.61585800 -0.34377100 C -4.68112800 4.45469500 1.49362400 C -4.69770300 5.98675500 1.38266300 C -1.30028200 4.01124000 -0.32994700 C -2.20334400 1.82667100 0.23735500 C 0.01710600 4.49868300 -2.41162600 C -4.70065000 4.07482200 2.98972900 C -3.44369700 3.83153600 0.83394600 C -5.95216700 3.90760900 0.80958200 C 1.15590300 4.46981200 -0.16825500 H -4.04611300 1.82147900 1.31349000 H -0.35554600 2.12813600 -0.78091000 H -2.51011900 5.67348200 0.26619200 H -5.60144200 6.37933500 1.85582500 H -3.83802000 6.43743900 1.88493400 H -4.69721700 6.31551900 0.34014700 H 0.47722300 6.88563800 -1.20449100 H -6.84757400 4.34361000 1.26264800 H 1.98990100 5.07303100 -0.53751000 H -5.58050100 4.50205100 3.48059600 H -3.80779900 4.45352100 3.49383900 H -4.72694500 2.99233100 3.12890500 H -0.89686800 4.73727600 -2.96239500 H 1.04689400 4.65578100 0.90370500 H -6.02369800 2.82235400 0.90471700 H -5.95365800 4.15254700 -0.25592700 H 1.41745900 3.42001400 -0.30806400 H -1.27148000 6.67107600 -1.31021400 H 0.24033500 3.44321200 -2.56090600 H 0.83974700 5.07556100 -2.84574900 H -0.46704000 6.64873200 0.26853900 C -3.40053700 -0.97578200 2.01410200 C -0.47641700 0.14018600 5.01165200 C -2.65658500 -1.04470700 4.29586500 C -0.78135700 -0.41307000 6.41153700 C -1.36837900 0.12943200 2.65309400 C -4.84738200 -2.23728300 3.65922600 C -4.90412600 -2.65335100 5.13674900 C -1.52923400 -0.27653600 3.97509200 C -2.29302600 -0.21344600 1.66663000 C -0.43647300 1.68115300 5.09347500 C -4.85177600 -3.51756000 2.79678500 C -3.60124600 -1.40353100 3.33169600 C -6.10716400 -1.40375300 3.34073400 C 0.90899400 -0.38251000 4.57568000 H -4.10966800 -1.24411800 1.24207400 H -0.51477500 0.72859800 2.36671100 H -2.79564600 -1.37109700 5.31443000 H -5.80345500 -3.24799900 5.31656400 H -4.04061100 -3.26220400 5.41689700 H -4.94168300 -1.78549100 5.80004800 H -0.00325900 -0.09459500 7.11006500 H -7.01157700 -1.97632500 3.56797100 H 1.67366500 -0.08029600 5.29728600 H -5.74668800 -4.11169100 3.00507800 H -3.97463200 -4.13179700 3.01209100 H -4.84203500 -3.28554700 1.73013200 H -1.40837000 2.07634100 5.40017700 H 0.90689500 -1.47383600 4.52178200 H -6.14300500 -1.12073700 2.28680900 H -6.12281600 -0.48676400 3.93567700 H 1.20343300 0.00413600 3.59874200 H -1.73863200 -0.04681400 6.79122200 H -0.18602700 2.12547500 4.12848100 H 0.31402400 2.00554500 5.82066000 H -0.80577900 -1.50599600 6.41597200 C 3.23736800 2.07741600 -3.02169600 C 1.09840900 0.40652000 -2.33474300 C 2.11279200 -0.13186100 -0.09944200 C 4.29819900 3.63263800 -4.74303100 C 5.72669500 2.16089800 -3.31789300 C 2.15988200 0.58278200 -1.44237700 C 2.16739000 1.87818900 -3.89282000 C 1.08344900 1.04885100 -3.57103700 C -1.42696800 0.88394900 -3.83652400 C 4.42496200 2.98954200 -3.35400600 C -0.06676200 0.79029500 -4.55437800 C 3.21642800 1.41385600 -1.79008700 C 4.50572000 4.11723900 -2.30343500 C 0.10616700 -0.63489100 -5.12166600 C -0.07000600 1.79165700 -5.72044600 H 2.16833300 2.38442900 -4.84482700 H 0.28709300 -0.25361600 -2.05798000 H 4.03223000 1.54303400 -1.09368600 H 5.16410100 4.27227000 -4.93103100 H -0.93070000 1.59591400 -6.36460500 H 4.26262800 2.88036900 -5.53526400 H 3.40291700 4.25491100 -4.81938300 H 6.58686100 2.79518700 -3.55140800 H 5.35916100 4.76932500 -2.51141200 H 3.59768700 4.72419300 -2.32089300 H 5.89408900 1.71613900 -2.33489600 H -2.23673100 0.73211800 -4.55449300 H 4.62159800 3.72058900 -1.29300400 H 5.68913400 1.35094100 -4.05104200 H -0.14686100 2.82150500 -5.36189300 H -0.70548900 -0.87083000 -5.81672700 H 0.82653900 1.70751200 -6.33963600 H 0.09472400 -1.37605600 -4.32118700 H -1.56565700 1.86115400 -3.36948400 H -1.54191700 0.12595500 -3.06379300 H 1.05559400 -0.72994800 -5.65567900 C 5.55965900 -0.49618400 1.51526100 C 3.39525800 1.27793000 1.53960200 C 7.89967700 -1.06856600 2.35648200 C 7.21823700 -1.64553400 0.02481000 C 3.33646200 0.12057200 0.76732000 C 5.59206400 0.67134200 2.28316800 C 4.52024200 1.57037000 2.31161900 C 3.33642700 2.86091600 4.11007800 C 6.71697300 -1.50254300 1.47779800 C 4.53809800 2.86070200 3.14160700 C 4.41376100 -0.75738600 0.76054800 C 6.21215800 -2.87176600 1.98178700 C 4.42940100 4.07042800 2.18872500 C 5.82432700 3.00806700 3.96820300 H 6.46769600 0.88314700 2.87608000 H 2.54819000 1.94868800 1.53126700 H 4.35148900 -1.65903600 0.16765100 H 8.69591900 -1.81443600 2.29379200 H 5.78444600 3.93551000 4.54480900 H 8.31496500 -0.11123800 2.03102000 H 7.61110000 -0.97889200 3.40682200 H 8.04635300 -2.35874000 -0.02309500 H 7.02286700 -3.60613300 1.96124600 H 5.84525400 -2.79371600 3.00834300 H 6.42901900 -2.00341200 -0.63936300 H 3.33503700 3.77387100 4.71266400 H 5.39631500 -3.25227400 1.36400600 H 7.57085100 -0.68460100 -0.35904600 H 5.94726200 2.18239200 4.67390000 H 4.43293100 5.00498500 2.75750400 H 6.71215800 3.05195100 3.33212600 H 3.51061900 4.03771400 1.60115700 H 3.38340400 2.00324900 4.78551900 H 2.38583100 2.81074700 3.57684800 H 5.27270500 4.09077500 1.49307600 C 2.13606200 -3.71672700 -1.40190800 C 1.13786300 -2.27949600 0.79077100 C 2.33618800 -5.95326200 -2.61104700 C 4.29072900 -4.40001900 -2.45699500 C 1.81363800 -1.61568200 -0.22992300 C 1.44663600 -4.35731700 -0.36907100 C 0.94621200 -3.66257500 0.73868800 C -0.99940800 -3.66729200 2.35808600 C 2.75323900 -4.47485500 -2.58488700 C 0.29370300 -4.38307700 1.92678000 C 2.30775000 -2.33376200 -1.31474400 C 2.32381500 -3.82963700 -3.91874900 C 1.30031900 -4.35937200 3.09861500 C -0.04818500 -5.84783200 1.60915200 H 1.30055800 -5.42431400 -0.42291500 H 0.77250400 -1.70658200 1.63094700 H 2.83635500 -1.80231700 -2.09420100 H 2.77155800 -6.44167900 -3.48631900 H -0.54792600 -6.29860400 2.47013500 H 2.68595800 -6.49064900 -1.72619600 H 1.25042000 -6.06138600 -2.67186600 H 4.77025700 -4.93998300 -3.27890600 H 2.78462700 -4.36084200 -4.75648500 H 1.24075400 -3.87303000 -4.04216200 H 4.64018600 -3.36525100 -2.48361200 H -1.44049500 -4.18247800 3.21552800 H 2.62546900 -2.78299400 -3.98349400 H 4.62293400 -4.84351000 -1.51464400 H -0.72134900 -5.92794000 0.75240800 H 0.87436100 -4.85300900 3.97742900 H 0.84522100 -6.44231100 1.40242500 H 1.55924600 -3.33530700 3.37356400 H -1.73856800 -3.66012400 1.55608700 H -0.82878700 -2.63385700 2.65364200 H 2.22425500 -4.87679900 2.82670200 H -1.01552600 0.10210000 0.02596100 H 1.29953666 0.30345486 0.42460444 a.wfn