%nprocshared=64 %mem=880000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.484819.ax4-login/rwf # wB97XD/gen opt(modredundant,maxcycles=7) integral=(acc2e=14,grid=ultrafine) scrf(cpcm,solvent=water) Title Card Required 0 1 C 1.41397700 -1.35969200 0.62850200 C 2.78950600 -1.41130400 0.68836900 C 3.52008600 -0.36279200 0.11390300 C 2.89108400 0.68793400 -0.50663500 C 1.46637600 0.78046900 -0.60943500 C 0.74352900 -0.28333100 0.03461600 O 0.89222500 1.71745600 -1.24654200 C -0.71719900 -0.32817200 -0.02087100 N -1.47072600 0.69855000 0.45083900 C -0.83217700 1.83750900 1.11911200 C -1.38596000 -1.43591500 -0.54058700 C -2.75899200 -1.47193800 -0.61453000 C -3.49203600 -0.37893100 -0.16570700 C -2.81677700 0.68385500 0.36451200 H 0.82901000 -2.15543100 1.07590600 H 3.29025400 -2.23659200 1.17471400 H 4.60317400 -0.38283700 0.15426200 H 3.47045900 1.48295200 -0.96119500 H -0.12471100 1.45684900 1.85105800 H -1.59677600 2.42396500 1.61548400 H -0.29985900 2.42155000 0.37159600 H -0.78989900 -2.25467800 -0.91343600 H -3.25959400 -2.33349100 -1.03325600 H -4.56911400 -0.35165600 -0.21657900 H -3.32416700 1.55371800 0.75042900 H 1.96337867 3.07481194 -2.16948007 C 2.54814113 3.81581748 -2.67332891 H 3.17318564 3.34248885 -3.40146308 H 1.89827997 4.51270912 -3.16007576 H 3.15772003 4.33325969 -1.96229647 7 26 S 25 -0.04 H 0 S 3 1.00 34.061341000 0.60251978000E-02 5.1235746000 0.45021094000E-01 1.1646626000 0.20189726000 S 1 1.00 0.32723041000 1.0000000 S 1 1.00 0.10307241000 1.0000000 P 1 1.00 1.4070000000 1.0000000 P 1 1.00 0.38800000000 1.0000000 P 1 1.00 0.95774129632E-01 1.0000000 D 1 1.00 1.0570000000 1.0000000 **** C 0 S 6 1.00 13575.3496820 0.22245814352E-03 2035.2333680 0.17232738252E-02 463.22562359 0.89255715314E-02 131.20019598 0.35727984502E-01 42.853015891 0.11076259931 15.584185766 0.24295627626 S 2 1.00 6.2067138508 0.41440263448 2.5764896527 0.23744968655 S 1 1.00 0.57696339419 1.0000000 S 1 1.00 0.22972831358 1.0000000 S 1 1.00 0.95164440028E-01 1.0000000 S 1 1.00 0.48475401370E-01 1.0000000 P 4 1.00 34.697232244 0.53333657805E-02 7.9582622826 0.35864109092E-01 2.3780826883 0.14215873329 0.81433208183 0.34270471845 P 1 1.00 0.28887547253 1.0000000 P 1 1.00 0.10056823671 1.0000000 D 1 1.00 1.0970000000 1.0000000 D 1 1.00 0.31800000000 1.0000000 D 1 1.00 0.90985336424E-01 1.0000000 F 1 1.00 0.76100000000 1.0000000 **** N 0 S 6 1.00 19730.8006470 0.21887984991E-03 2957.8958745 0.16960708803E-02 673.22133595 0.87954603538E-02 190.68249494 0.35359382605E-01 62.295441898 0.11095789217 22.654161182 0.24982972552 S 2 1.00 8.9791477428 0.40623896148 3.6863002370 0.24338217176 S 1 1.00 0.84660076805 1.0000000 S 1 1.00 0.33647133771 1.0000000 S 1 1.00 0.13647653675 1.0000000 S 1 1.00 0.68441605847E-01 1.0000000 P 4 1.00 49.200380510 0.55552416751E-02 11.346790537 0.38052379723E-01 3.4273972411 0.14953671029 1.1785525134 0.34949305230 P 1 1.00 0.41642204972 1.0000000 P 1 1.00 0.14260826011 1.0000000 D 1 1.00 1.6540000000 1.0000000 D 1 1.00 0.46900000000 1.0000000 D 1 1.00 0.12829642058 1.0000000 F 1 1.00 1.0930000000 1.0000000 **** O 0 S 6 1.00 27032.3826310 0.21726302465E-03 4052.3871392 0.16838662199E-02 922.32722710 0.87395616265E-02 261.24070989 0.35239968808E-01 85.354641351 0.11153519115 31.035035245 0.25588953961 S 2 1.00 12.260860728 0.39768730901 4.9987076005 0.24627849430 S 1 1.00 1.1703108158 1.0000000 S 1 1.00 0.46474740994 1.0000000 S 1 1.00 0.18504536357 1.0000000 S 1 1.00 0.70288026270E-01 1.0000000 P 4 1.00 63.274954801 0.60685103418E-02 14.627049379 0.41912575824E-01 4.4501223456 0.16153841088 1.5275799647 0.35706951311 P 1 1.00 0.52935117943 1.0000000 P 1 1.00 0.17478421270 1.0000000 P 1 1.00 0.51112745706E-01 1.0000000 D 1 1.00 2.3140000000 1.0000000 D 1 1.00 0.64500000000 1.0000000 D 1 1.00 0.14696477366 1.0000000 F 1 1.00 1.4280000000 1.0000000 ****