%chk=LO-int3b-cis-trans-solv.chk
%nprocshared=8
%mem=22GB
#p scrf=(solvent=1-Hexanol) b97d3/gen pseudo=read nosymm

LO-int3b-cis-trans-solv

-1 1
 Al                -4.57871600    7.92848200   -0.34917600
 N                 -6.26430100    8.94588900    0.10209600
 O                 -3.41193100    9.27456800   -0.27451200
 O                 -4.50356500    6.85185200    1.06145400
 O                 -1.96000900    7.15024400   -2.26301600
 O                 -5.08947100    7.25305500   -1.91098600
 C                 -3.62815200   10.45905800    0.34685900
 C                 -2.54996600   11.12249100    0.97905200
 C                 -2.79582200   12.35286700    1.59638100
 C                 -4.06286100   12.95348900    1.62696700
 C                 -5.11581300   12.27650700    1.00578000
 C                 -4.91460600   11.05001100    0.35698700
 H                 -1.95558000   12.86538700    2.06481600
 H                 -6.11631100   12.71128000    1.01009300
 C                 -6.08879300    7.71900400   -2.69192400
 C                 -7.24435100    8.30327100   -2.12723600
 C                 -8.24991800    8.80749600   -2.96525200
 C                 -8.15094400    8.71964200   -4.35596400
 C                 -7.00779600    8.10179700   -4.89277600
 C                 -5.97555100    7.59607400   -4.09754400
 C                 -6.49030900    8.87338300    1.59031100
 H                 -9.13068800    9.26630300   -2.51351100
 H                 -6.91303300    8.01517500   -5.97626500
 C                 -5.52653400    6.55036200    1.89186400
 C                 -6.57241600    7.46987900    2.13247400
 C                 -7.63804800    7.10071600    2.96807700
 C                 -7.67423800    5.85391100    3.59690600
 C                 -6.59845600    4.97596600    3.37515900
 C                 -5.52382100    5.29301900    2.54060400
 C                 -6.06333000   10.37308800   -0.34180500
 H                 -8.44463700    7.81540900    3.13944600
 H                 -6.59876300    4.00289100    3.86838700
 C                 -7.41904300    8.31895400   -0.63263500
 H                 -7.50126500    7.29812600   -0.23727400
 H                 -8.33673700    8.85881300   -0.35602900
 H                 -6.99892500   10.92499900   -0.17052400
 H                 -5.64888200    9.41133300    2.04408300
 H                 -7.40767600    9.43285800    1.82644200
 H                 -5.89982500   10.32841100   -1.42642800
 C                 -1.46993200    8.37053400   -2.45250700
 O                 -0.48692300    8.87390800   -1.95104100
 Al                 1.34768100    3.95383100   -0.18086900
 N                  2.51803500    3.24366100    1.60380000
 O                  0.27256700    4.79906000    1.06945700
 O                  2.87717600    4.86000000   -0.65539600
 O                  0.35761200    4.34291100   -1.63677000
 O                  1.14653800    2.15524500   -0.53377000
 C                  0.10439700    4.80016200    2.38984200
 C                 -0.67017500    5.83187600    2.99132800
 C                 -0.87387400    5.81794700    4.37378100
 C                 -0.31981700    4.83726000    5.21175600
 C                  0.48391800    3.86272700    4.61289200
 C                  0.69915200    3.82692400    3.22937000
 H                 -1.47713200    6.61422800    4.81449900
 H                  0.96305600    3.10374200    5.23473400
 C                  1.61438800    0.99199700   -0.10926000
 C                  2.71505000    0.88699500    0.77288700
 C                  3.13997700   -0.37112400    1.21912300
 C                  2.52170300   -1.55180700    0.79597900
 C                  1.43834000   -1.43487500   -0.09340200
 C                  0.97324600   -0.20062200   -0.54852400
 C                  3.32437000    4.37310200    2.15268200
 H                  3.98121400   -0.42334600    1.91356600
 H                  0.93417700   -2.34074000   -0.43772700
 C                  4.08316600    5.08510800   -0.14702400
 C                  4.39767600    4.84861200    1.21271200
 C                  5.69862200    5.07760400    1.68009000
 C                  6.71132500    5.55866100    0.84466400
 C                  6.38428700    5.79251000   -0.50239700
 C                  5.10549100    5.56464300   -1.01252500
 C                  1.55988500    2.74711800    2.63460500
 H                  5.91961100    4.87356600    2.72980600
 H                  7.15836300    6.15744700   -1.18112000
 C                  3.43366200    2.13557800    1.19870800
 H                  4.04981600    2.52520700    0.37940900
 H                  4.11642900    1.90992700    2.03665300
 H                  2.12514900    2.24057400    3.43606200
 H                  2.62122300    5.18322000    2.37602300
 H                  3.77604800    4.06121400    3.11055200
 H                  0.94467000    1.98327700    2.14561200
 C                 -1.18579400    6.13170800   -1.49009600
 C                 -0.18731500    5.35689500   -2.40376000
 C                 -2.23813400    5.18648000   -0.93109400
 C                 -0.99764700    4.70404100   -3.55393300
 H                 -0.28706800    4.16631900   -4.19607000
 H                 -1.47996900    5.48427100   -4.16098100
 C                 -2.04107500    3.72996400   -2.99660500
 H                 -1.70485100    4.48869600   -0.28372300
 C                 -3.01826200    4.43825700   -2.03546300
 H                 -2.93973600    5.72681200   -0.28713800
 O                 -2.30143800    8.96607000   -3.35728400
 C                 -2.08346900   10.34302400   -3.78556500
 C                 -0.82795700   10.46493000   -4.68674200
 C                 -2.15436400   11.33740900   -2.61011400
 H                 -2.94291300   10.48104900   -4.44373300
 C                  0.44357400   10.91655300   -3.98424100
 C                 -1.16005200   12.51545300   -2.71737800
 H                 -1.93880500   10.80021100   -1.68855800
 H                 -3.18315100   11.70062000   -2.53178700
 C                  0.26605600   11.96348100   -2.85548800
 H                  1.14143600   11.27181300   -4.75003000
 H                  0.87392900   10.00583900   -3.55296100
 H                  0.96033700   12.79740300   -3.01263000
 H                  0.53872500   11.48621400   -1.90765600
 C                 -4.37192800    4.35133300    2.31433300
 H                 -4.25216300    4.14738000    1.24537200
 H                 -3.42788600    4.78926100    2.66211700
 H                 -4.52981500    3.40450600    2.84236600
 C                 -8.82773800    5.45227400    4.48785900
 H                 -9.38922400    4.60849000    4.06146500
 H                 -8.47719900    5.13804200    5.48068400
 H                 -9.52977400    6.28302500    4.62752900
 C                 -9.23030000    9.26738100   -5.26164300
 H                 -8.84697300   10.07647000   -5.89962500
 H                 -9.62641700    8.48967100   -5.92939700
 H                -10.06956200    9.66915500   -4.68149400
 C                 -4.26386600   14.29962900    2.28238200
 H                 -3.84574300   14.31782900    3.29770700
 H                 -3.76517200   15.09684000    1.71222100
 H                 -5.32785700   14.55578900    2.35055100
 C                 -1.17601300   10.50743700    1.00700900
 H                 -1.07344400    9.83310900    1.86698600
 H                 -0.97631900    9.91106100    0.11447900
 H                 -0.41238000   11.28805400    1.09166300
 C                 -4.76412000    6.92524800   -4.68845300
 H                 -3.84368300    7.36335600   -4.29187200
 H                 -4.74275900    5.86047000   -4.42177100
 H                 -4.76733600    7.00773900   -5.78149500
 C                 -1.23281700    6.93540500    2.13813100
 H                 -0.45783600    7.36266300    1.49089700
 H                 -2.03581200    6.58025500    1.48624700
 H                 -1.65198000    7.73286400    2.76270300
 C                  4.76757000    5.80040400   -2.46094800
 H                  4.34200100    4.89509300   -2.91298500
 H                  3.99738300    6.57552600   -2.56368800
 H                  5.65469900    6.10444000   -3.03034300
 C                 -0.58907900    4.83767200    6.69922400
 H                 -0.56400200    5.85533500    7.11272900
 H                 -1.58045900    4.41914600    6.93303200
 H                  0.15473100    4.23726400    7.23844200
 C                 -0.19816600   -0.07606900   -1.48593800
 H                 -1.03192800    0.44698600   -0.99972200
 H                  0.06611800    0.53240500   -2.35984900
 H                 -0.54725000   -1.06115500   -1.81989100
 C                  2.99579400   -2.90770500    1.26844900
 H                  2.17843000   -3.49000300    1.71893900
 H                  3.39988900   -3.50966800    0.44017200
 H                  3.78790400   -2.80930100    2.02125600
 C                  8.10494600    5.83022800    1.36455500
 H                  8.87271900    5.37400200    0.72317300
 H                  8.32092100    6.90898600    1.40681000
 H                  8.23513800    5.42956400    2.37774400
 Cl                -1.31726300   11.90703300   -5.93484700
 C                 -0.61779000    9.26175100   -5.58935200
 H                 -0.31155700    8.39945900   -4.98769000
 H                 -1.53639900    9.00184300   -6.12354100
 H                  0.17332600    9.47401900   -6.31508600
 H                 -2.60944600    3.25791200   -3.81230800
 C                  0.91468200    6.26324000   -2.97463400
 H                  1.63311200    5.62543600   -3.50062400
 H                  0.52353300    7.00722200   -3.67953400
 H                  1.44146200    6.78088400   -2.16807500
 H                 -0.64294400    6.65150800   -0.69889100
 H                 -1.49656600    2.94424400   -2.46163600
 H                 -3.57665900    5.19377300   -2.59875600
 C                 -1.34620600   13.48870700   -1.56481200
 C                 -0.37792700   13.80928800   -0.69414500
 C                 -2.71769700   14.11374500   -1.45831100
 H                  0.61367400   13.36751100   -0.72960500
 H                 -0.56177600   14.53144500    0.10047300
 H                 -3.45164300   13.39087200   -1.08053300
 H                 -2.71252600   14.96522700   -0.76916200
 H                 -3.07062400   14.46029000   -2.44048300
 H                 -1.40512800   13.07983100   -3.62785200
 C                 -4.03393400    3.50072900   -1.40961300
 C                 -5.34036500    3.81099200   -1.39544100
 H                 -5.70176600    4.73360800   -1.84449600
 H                 -6.07391000    3.16410900   -0.91303100
 C                 -3.51612700    2.23325900   -0.77403100
 H                 -3.15162400    1.53442500   -1.53891700
 H                 -2.66374100    2.43574000   -0.11253500
 H                 -4.29778600    1.72996500   -0.19331500
   
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        
****
Cl     0 
S   2   1.00
      2.2310000             -0.4900589        
      0.4720000              1.2542684        
S   1   1.00
      0.1631000              1.0000000        
P   2   1.00
      6.2960000             -0.0635641        
      0.6333000              1.0141355        
P   1   1.00
      0.1819000              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        
CL     0
CL-ECP     2     10
d   potential
  5
1     94.8130000            -10.0000000        
2    165.6440000             66.2729170        
2     30.8317000            -28.9685950        
2     10.5841000            -12.8663370        
2      3.7704000             -1.7102170        
s-d potential
  5
0    128.8391000              3.0000000        
1    120.3786000             12.8528510        
2     63.5622000            275.6723980        
2     18.0695000            115.6777120        
2      3.8142000             35.0606090        
p-d potential
  6
0    216.5263000              5.0000000        
1     46.5723000              7.4794860        
2    147.4685000            613.0320000        
2     48.9869000            280.8006850        
2     13.2096000            107.8788240        
2      3.1831000             15.3439560        


