%nproc=20 %Mem=20000MB %Chk=IE9_D_TS10_30_test_S1S9 #p SCRF=(PCM,Solvent=Dichloromethane) BP86/genecp opt=(ts, noeigentest, calcfc) EmpiricalDispersion=GD3 freq=noraman nosymm # scf(maxcyc=100) gfinput gfprint opt freq 1 1 Au -1.70017200 6.89757200 6.44319900 C -4.16283900 4.34606900 6.44580200 C -5.10283500 3.59877200 7.19599400 C -6.30462800 3.14122400 6.64128100 C -6.59814800 3.42590000 5.30029700 C -5.66375800 4.12575800 4.52724900 C -4.43706500 4.58216900 5.06524500 C -3.49862800 5.18340800 4.06742300 C -2.89405900 4.32611900 3.12148400 C -2.08497300 4.83768700 2.10383100 C -1.88294700 6.23046500 1.97829000 C -2.48702700 7.09412900 2.91276600 C -3.28862800 6.57064300 3.94192900 C -0.38304500 7.92937100 0.86194800 C -0.06717100 8.21065200 -0.64570200 C -0.89976500 7.17683200 -1.44945500 C -1.93319900 6.63572400 -0.45057900 C 0.86282900 7.82914100 1.73556100 C 1.03318300 6.82633300 2.70479400 C 2.16137100 6.82331700 3.54461200 C 3.15843200 7.79784400 3.41695500 C 2.99910100 8.79100900 2.43582800 C 1.86534300 8.81320100 1.61100100 C 2.24155500 5.75543000 4.60798300 C 3.98312300 9.93259400 2.38749700 C -3.23162600 7.43573600 -0.31603200 C -4.30534800 6.85195300 0.38687200 C -5.46783200 7.58362300 0.66945800 C -5.61057600 8.89923000 0.20964700 C -4.55102600 9.48341700 -0.50378400 C -3.36814600 8.76726700 -0.75182900 C -6.52362800 6.96459400 1.55333200 C -4.71182400 10.90080500 -0.99560200 C -1.40596100 3.49819800 7.27228500 C -3.13688000 5.47563700 9.10902300 P -2.63783900 4.95010700 7.31519000 N -1.15550900 6.67394700 0.83253000 F 3.41534900 5.78477700 5.29582300 F 2.08608900 4.50576600 4.09072600 F 1.23359200 5.91203100 5.53631300 F 3.63791400 10.90179400 3.29910200 F 4.02245200 10.53433300 1.16790900 F 5.24758600 9.53450100 2.69978800 F -6.21292700 7.13222500 2.87561200 F -6.63487000 5.61640300 1.34912400 F -7.75274900 7.51518000 1.35807500 F -3.66495900 11.31192500 -1.76310600 F -5.85103400 11.06140700 -1.72039600 F -4.79787000 11.78908200 0.05655800 H -0.98030000 8.78335500 1.25619000 H 1.00820400 8.09042500 -0.85364100 H -0.33059800 9.25090200 -0.89781900 H -0.25701200 6.34054000 -1.76828100 H -1.36474100 7.60094900 -2.35415300 H -2.19313600 5.58352900 -0.65989900 H -4.89454900 3.36100700 8.23999800 H -7.00488600 2.57097900 7.26017700 H -7.54112400 3.09445100 4.85288200 H -5.87552000 4.34343300 3.47559000 H -3.06699900 3.24662700 3.18716500 H -1.61423100 4.16826700 1.37599100 H -3.83212400 7.25959300 4.59389000 H -2.38221700 8.17792700 2.81704500 H 0.28680000 6.03929200 2.82608800 H 1.74709900 9.62612700 0.88889800 H 4.04003300 7.78964900 4.06209200 H -6.53713800 9.45114400 0.38787200 H -2.56679500 9.25263800 -1.31350000 H -4.23317900 5.81646700 0.73125100 C -1.00689700 8.85688600 6.02027000 C -1.71279100 9.66247100 5.02461800 C -0.94862600 10.32906500 4.03750400 C -3.11834000 9.71125800 5.02355500 C -1.64870100 10.91455300 2.95452100 C -3.78892300 10.37529400 3.98421200 H -3.69375600 9.22590200 5.81719100 C -3.05905300 10.94204500 2.91567500 H -3.57929100 11.38158000 2.06517300 C 0.10876500 8.95766200 6.66451500 C 1.04890500 8.61630900 7.68418500 C 2.34651700 8.14457800 7.36072600 C 0.66814600 8.74538800 9.04678200 C 3.23375600 7.78692500 8.37932200 H 2.63564200 8.05671900 6.31161000 C 1.56287100 8.37960600 10.05926300 C 2.84349000 7.90040900 9.72827300 H 3.54193400 7.61774100 10.52277500 C -2.03744300 6.43154800 9.64611400 H -1.02888600 5.98863900 9.64050300 H -1.99762500 7.36462100 9.05799100 H -2.28649600 6.69624100 10.69106000 C -3.29693500 4.33006000 10.13362700 H -4.03515500 3.56624000 9.84542200 H -2.33805500 3.82428400 10.33505700 H -3.64300600 4.76922800 11.08792300 C -4.44462100 6.29410900 8.98009500 H -4.34663000 7.08289200 8.20990400 H -5.31767200 5.67201000 8.72680500 H -4.64760800 6.79067400 9.94717900 C -0.15814800 3.87608100 8.09930200 H 0.28198600 4.83222100 7.76425700 H -0.37734600 3.94402100 9.17783400 H 0.60565700 3.08723400 7.96661500 C -2.02437300 2.17775300 7.77807800 H -1.28526300 1.36759600 7.63362800 H -2.27821100 2.20564600 8.84897700 H -2.93154800 1.90762900 7.21044800 C -1.00702700 3.32489100 5.78860300 H -0.22640900 2.54401100 5.72203900 H -1.86440400 2.99636800 5.18010700 H -0.60141400 4.25169100 5.34970500 H 4.23011900 7.41260100 8.12394300 H 1.26314200 8.47124100 11.10810500 O -5.15411400 10.38240800 4.07636200 O -0.85756800 11.42818200 1.95565800 H -0.33242600 9.11735500 9.28585700 C 0.55720100 10.36857700 4.12873200 H 0.94177600 9.35986200 3.90456400 H 0.96915200 11.02389500 3.34229400 C 1.16473000 10.74051100 5.46564400 H 2.17205900 10.32663100 5.60219800 C 0.72624500 11.61314100 6.43027700 C 1.55815500 11.84140300 7.66678000 H 0.96434600 11.62105200 8.57601300 H 2.46378800 11.21311800 7.69020000 H 1.86114900 12.90375400 7.73823300 C -0.57592200 12.37404200 6.37620400 H -0.43859100 13.38890000 6.79146700 H -0.98223000 12.45377600 5.35743300 H -1.34016200 11.87221400 7.00087600 C -1.50242400 12.01922600 0.81821000 H -2.12265800 11.28123400 0.27983400 H -2.13206900 12.88133900 1.10743200 H -0.68787000 12.35998600 0.16304200 C -5.88335200 11.18352800 3.13469500 H -5.57464500 12.24498000 3.18907000 H -5.74809900 10.82194000 2.10151100 H -6.94062200 11.08768100 3.42117700 C H P O F N 0 6-31G* **** Au 0 SDD **** Au 0 SDD