%chk=TS2-solv.chk %nprocshared=4 %mem=6GB #p scrf=(solvent=1-hexanol) b97d3/gen pseudo=read nosymm IC-p-solv -1 1 Al -5.43977400 2.44165200 4.37155700 O -3.85901800 2.82985500 3.32086500 O -5.25489400 3.79047900 5.66031800 N -6.39097900 4.12514800 3.06251700 O -7.17099500 1.91136600 4.71441700 O -5.29993100 0.99482900 2.72123200 C -6.34711500 4.37234000 6.15416900 C -7.22228800 5.08422600 5.29212000 C -8.41017800 5.62738200 5.78516800 C -8.74951700 5.50707500 7.13657200 C -7.86775600 4.84732300 8.00199100 C -6.67991600 4.29028800 7.52275200 C -6.75390400 5.33123000 3.88732400 H -9.08453100 6.13429600 5.09486000 H -8.11423900 4.75266700 9.06005200 C -8.38741500 2.39506800 4.51013000 C -9.42215900 2.09641400 5.42219100 C -10.71247000 2.58211200 5.22380800 C -11.01380400 3.37387700 4.10831300 C -9.99470300 3.67490600 3.20072900 C -8.69258900 3.19569400 3.37777200 H -11.48794800 2.35225000 5.95411500 H -10.20472900 4.30757800 2.33709100 C -7.60249800 3.55294500 2.40674500 C -3.36002600 4.10840600 3.17731200 C -2.11312000 4.45209000 3.69547900 C -1.62893400 5.74898400 3.50592200 C -2.38925000 6.69315600 2.80595500 C -3.64524100 6.33654900 2.30530300 C -4.14471600 5.04032300 2.48298600 H -0.65409600 6.02138800 3.90684800 H -4.25302900 7.06824800 1.77305100 C -5.48662300 4.60069500 1.96736200 C -6.06203800 -0.08260000 2.40340100 C -7.46623000 -0.01226900 2.42088900 C -8.24575300 -1.13235200 2.13612900 C -7.65018200 -2.35337200 1.80752200 C -6.25805400 -2.42442200 1.75920000 C -5.45528700 -1.31404500 2.05375900 H -1.67854000 -1.79581900 0.78649200 H -9.32986300 -1.04032900 2.17828300 H -5.76793700 -3.36275400 1.50097800 H -4.87460700 -0.52327900 -0.11657400 Al -3.61122500 1.48064300 1.98133400 H -1.52400100 -0.86140400 2.28941900 O -1.86565300 1.99791200 1.73786300 N -3.25333900 -0.43918000 1.19654300 O -4.34082000 2.14767400 0.41366100 H -7.25210500 2.68101100 1.84084000 C -0.95189000 1.55276600 0.88421100 C -0.87470700 0.17873400 0.53964000 C 0.08492000 -0.25935000 -0.37650400 C 0.98844600 0.63268700 -0.96070000 C 0.91841900 1.98920000 -0.61666400 C -0.03579800 2.44668800 0.29116600 C -1.78666900 -0.79326700 1.22917800 H 0.11737900 -1.31814600 -0.63856300 H 1.60806200 2.70032700 -1.07134200 C -3.75379200 1.92658900 -0.76784900 C -3.48845300 2.97881900 -1.66338400 C -2.85070500 2.72817400 -2.87929900 C -2.46665400 1.42758900 -3.22889300 C -2.73751100 0.37709600 -2.34769000 C -3.38235600 0.60668400 -1.12998900 H -2.63514500 3.55752300 -3.55257400 H -2.43174300 -0.63843900 -2.59976700 C -3.78389800 -0.51890700 -0.21741400 H -3.47737000 -1.48917100 -0.63665500 H -5.83337700 5.92172700 3.95088600 H -7.49741100 5.92282400 3.32759000 H -7.99509300 4.28073300 1.67497400 C -3.96245800 -1.46556800 2.04296700 H -3.69911500 -2.46523000 1.66647900 H -3.55445100 -1.37189800 3.05275500 H -5.35954600 3.77869600 1.25568900 H -5.97813400 5.43599900 1.43924300 O -4.54265400 1.12476400 5.35001400 C -4.93708100 0.20017000 6.33199400 C -5.63665500 -1.00041200 5.63233700 H -4.02894500 -0.16566400 6.83021000 C -7.11895200 -1.10382100 5.89185000 H -7.56200300 -1.93909100 5.33975500 H -7.51170000 -0.18048400 5.44066200 C -5.83862400 0.80675400 7.42364700 H -5.21964700 1.45737600 8.05084200 H -6.59688200 1.43918800 6.95370900 C -7.48127600 -1.14477400 7.38794700 C -6.50373100 -0.30418100 8.24810300 H -7.48220500 -2.18504800 7.73951700 H -8.50755200 -0.76957300 7.50600300 H -7.03241000 0.12689000 9.10889800 H -5.72285200 -0.96098300 8.65784700 H -5.40483200 -0.98457000 4.57297900 I -4.60697200 -2.99286700 6.16268700 C -2.47588000 0.93431100 5.02506600 O -2.01633600 1.38235300 6.00798700 O -2.49449900 0.40276300 3.95818300 H -9.68772300 5.91671700 7.50641300 H -12.02001200 3.75961200 3.95599300 H -9.17221000 1.50818500 6.30132500 H -5.99667200 3.76280200 8.18336000 H -1.53952000 3.70127000 4.22852600 H -8.25547700 -3.23098200 1.59052900 H -7.95354900 0.91276000 2.68694700 H -3.76418900 3.98798100 -1.36452700 H -1.95021700 1.23665400 -4.16741600 H 1.72671600 0.27930000 -1.67795900 H -0.11612200 3.49938800 0.55280800 H -2.01006700 7.70296100 2.65892900 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