%nprocshared=36
%mem=160GB
#p b3lyp genecp EmpiricalDispersion=GD3 scrf=(cpcm,solvent=generic,read)

TSb-c-m-2lig_sp

0 1
 Pd	 0.525378000	-1.454626000	-1.104666000
 C	-1.978156000	-3.094285000	-1.673304000
 C	-1.270229000	-2.485772000	-0.617678000
 C	-3.373762000	-3.127471000	-1.671384000
 C	-4.077415000	-2.516193000	-0.632200000
 C	-2.002788000	-1.931538000	 0.451271000
 C	-3.401131000	-1.907831000	 0.439143000
 H	-3.915223000	-3.606474000	-2.481956000
 H	-5.164354000	-2.512576000	-0.650710000
 H	-1.458783000	-1.510085000	 1.290248000
 H	-1.431334000	-3.536109000	-2.502618000
 H	-0.030528000	-3.125866000	-0.177540000
 C	-4.193621000	-1.221670000	 1.520228000
 H	-5.237361000	-1.537766000	 1.486266000
 H	-3.803638000	-1.428589000	 2.518989000
 N	-4.224676000	 0.321298000	 1.407870000
 C	-4.418027000	 0.763556000	-0.019583000
 H	-3.585139000	 0.391526000	-0.613392000
 H	-5.355942000	 0.351590000	-0.393417000
 H	-4.418549000	 1.852278000	-0.041754000
 C	-2.947603000	 0.923297000	 1.940715000
 H	-3.028092000	 2.007366000	 1.865618000
 H	-2.823038000	 0.605724000	 2.976729000
 H	-2.108815000	 0.601095000	 1.328411000
 C	-5.373528000	 0.823990000	 2.241203000
 H	-5.246527000	 0.467768000	 3.264260000
 H	-5.365843000	 1.914044000	 2.220021000
 H	-6.308045000	 0.447146000	 1.824318000
 C	 3.935038000	-0.026483000	 4.113575000
 H	 3.815989000	-0.809786000	 4.866982000
 H	 4.902780000	 0.463590000	 4.248157000
 H	 3.155644000	 0.728862000	 4.264869000
 C	 3.838548000	-0.533941000	 2.687863000
 N	 3.361366000	-1.796748000	 2.538872000
 C	 3.030809000	-2.373418000	 1.254360000
 H	 3.235861000	-1.636454000	 0.473139000
 H	 3.636327000	-3.263861000	 1.041407000
 C	 1.559363000	-2.765155000	 1.188623000
 O	 0.794252000	-2.699676000	 2.130126000
 O	 1.194328000	-3.213309000	-0.038347000
 O	 4.180258000	 0.175954000	 1.734743000
 H	 3.018360000	-2.281270000	 3.357414000
 C	-1.095542000	 5.024496000	 0.965808000
 H	-0.212133000	 5.514453000	 0.546652000
 H	-1.847375000	 5.775801000	 1.220103000
 H	-0.800453000	 4.516625000	 1.891699000
 C	-1.707224000	 3.997526000	 0.029569000
 N	-0.895891000	 3.563695000	-0.965167000
 C	-1.198552000	 2.378235000	-1.733699000
 H	-2.284030000	 2.268121000	-1.806097000
 H	-0.796704000	 2.473883000	-2.745028000
 C	-0.615924000	 1.112343000	-1.074069000
 O	-0.466627000	 0.129678000	-1.908178000
 O	-0.355469000	 1.095458000	 0.133766000
 O	-2.871699000	 3.602198000	 0.185420000
 H	 0.103041000	 3.781619000	-0.923211000
 C	 2.205521000	 2.960802000	 1.121681000
 H	 2.885700000	 2.438860000	 1.799321000
 H	 2.217747000	 4.034529000	 1.332484000
 H	 1.185645000	 2.593257000	 1.277060000
 C	 2.536533000	 2.732491000	-0.337817000
 N	 3.523549000	 1.843433000	-0.596556000
 C	 3.715827000	 1.321934000	-1.938306000
 H	 3.600268000	 2.128483000	-2.662893000
 H	 4.734135000	 0.927595000	-2.022811000
 C	 2.719002000	 0.195750000	-2.296787000
 O	 2.419122000	-0.010448000	-3.474339000
 O	 2.313469000	-0.462422000	-1.257008000
 O	 1.927407000	 3.334456000	-1.240958000
 H	 3.809393000	 1.236592000	 0.169728000

-C -H -O -N 0
cc-pVTZ
****
Pd     0
S    9   1.00
247.2020000              0.0006240
20.7937000             -0.0501980
13.0019000              0.2962420
8.1256200             -0.2640150
4.8884200             -0.5037150
1.3920600              0.8177430
0.6383820              0.4964090
0.1588280              0.0323180
0.0757930             -0.0110230
S    9   1.00
247.2020000             -0.0002000
20.7937000              0.0158670
13.0019000             -0.0968700
8.1256200              0.1017160
4.8884200              0.1434910
1.3920600             -0.3291740
0.6383820             -0.2996310
0.1588280              0.2591500
0.0757930              0.5993290
S    9   1.00
247.2020000             -0.0002890
20.7937000              0.0100490
13.0019000             -0.1055420
8.1256200              0.0255180
4.8884200              0.5196830
1.3920600             -1.4174220
0.6383820              0.4318030
0.1588280              1.8563460
0.0757930             -0.9626340
S    9   1.00
247.2020000             -0.0008060
20.7937000              0.0673350
13.0019000             -0.3972070
8.1256200              0.4583510
4.8884200              0.5570950
1.3920600             -3.2352070
0.6383820              3.4344500
0.1588280             -0.8478430
0.0757930             -1.3772410
S    1   1.00
0.0331840              1.0000000
P    8   1.00
24.8824000             -0.0017220
15.5517000              0.0315340
6.9234300             -0.2010620
1.9228600              0.4525720
0.9711910              0.4799470
0.4769190              0.2040450
0.1938660              0.0225170
0.0787920             -0.0006140
P    8   1.00
24.8824000             -0.0002120
15.5517000             -0.0068010
6.9234300              0.0539880
1.9228600             -0.1486710
0.9711910             -0.1667440
0.4769190             -0.0347260
0.1938660              0.3263210
0.0787920              0.5599760
P    8   1.00
24.8824000              0.0002580
15.5517000             -0.0165210
6.9234300              0.1208050
1.9228600             -0.3642750
0.9711910             -0.3807400
0.4769190              0.2890590
0.1938660              0.6824540
0.0787920              0.2585140
P    8   1.00
24.8824000              0.0034320
15.5517000             -0.0345360
6.9234300              0.2162500
1.9228600             -0.8692850
0.9711910             -0.2962990
0.4769190              1.5226960
0.1938660             -0.2638220
0.0787920             -0.7598920
P    1   1.00
0.0316530              1.0000000
D    7   1.00
29.0204000              0.0021720
6.4114900             -0.0479580
3.9973600              0.1033430
1.8874200              0.2932100
0.9132080              0.3716870
0.4256750              0.3064560
0.1877270              0.1666290
D    7   1.00
29.0204000             -0.0023520
6.4114900              0.0544140
3.9973600             -0.1263090
1.8874200             -0.3977950
0.9132080             -0.2964330
0.4256750              0.2617170
0.1877270              0.5376890
D    7   1.00
29.0204000              0.0037610
6.4114900             -0.0967630
3.9973600              0.2519190
1.8874200              0.7039300
0.9132080             -0.3283750
0.4256750             -0.8381000
0.1877270              0.3242530
D    1   1.00
0.0757900              1.0000000
F    1   1.00
2.2329000              1.0000000
F    1   1.00
0.6384000              1.0000000
G    1   1.00
1.3721000              1.0000000
****

PD     0
PD-ECP     4     28
g potential
1
2      1.0000000              0.0000000
s-g potential
2
2     12.79882500           240.26278900
2      5.80052800            34.72996100
p-g potential
4
2     11.87469700            56.74692900
2     11.47433500           113.44441700
2      5.51599900             9.34563900
2      5.24804300            18.34544700
d-g potential
4
2      8.50221200            28.59555400
2      7.98332400            43.45392100
2      3.10762800             1.85228600
2      2.47673400             1.40676500
f-g potential
2
2      9.67957100           -10.98725500
2      9.69134900           -14.62619000

solventname=HFIP
eps=16.7
epsinf=1.625625

