%nprocshared=64 %mem=880000MB %NoSave %Chk=chk.chk %rwf=/rds/general/ephemeral/tmpdir/pbs.571029.ax4-login/rwf # opt(calcall,cartesian) freq pop(always) gen scrf=(solvent=dichloromethane) integral=(acc2e=14,grid=ultrafine) m062x Title Card Required 0 1 C -2.57232500 -0.19840500 -0.19947900 O -3.15712900 -0.36374100 0.83776300 O -1.50281500 -0.95879800 -0.52393700 C -2.89158700 0.78087900 -1.27708100 H -3.78714900 0.43819300 -1.79428300 H -3.09952700 1.74106800 -0.81298100 H -2.07310500 0.86989600 -1.98465300 O -1.20194600 -1.89143300 0.48973100 H -1.88834500 -1.69297800 1.16068200 C 1.65434000 0.83381500 0.17688200 C 1.76934900 -0.49831200 0.18181100 H 0.93677500 -1.14189000 0.43461000 C 0.37062800 1.38609100 0.52399000 N -0.63720800 1.86428400 0.79334000 C 3.00366600 -1.13841000 -0.14950400 N 3.98680300 -1.66915300 -0.41250600 C 2.72981100 1.81861900 -0.15486400 H 2.89965500 2.48130700 0.69365000 H 3.65629900 1.30862900 -0.40382000 H 2.42006000 2.43597400 -0.99803000 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 **** 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 **** 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 **** 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 ****