%chk=000131847.chk %nprocshared=8 %mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000131847 0 1 S 5.526500 -1.944000 0.1814000 O 0.4731000 3.437100 -1.037300 O 6.880400 -2.409800 0.4175000 O 4.457000 -2.294600 1.094700 N -3.779100 -3.8699999E-02 -2.6100000E-02 N -3.871300 2.800700 0.2297000 N -0.2486000 2.277700 0.8388000 N 5.574900 -0.2435000 -8.6300001E-02 C -2.579200 2.112100 0.1384000 C -2.691700 0.6710000 0.6585000 C -5.068800 0.6622000 -7.0200004E-02 C -4.879800 2.096800 -0.5600000 C -1.537500 2.891900 0.9384000 C -3.791200 -1.437900 -4.5000002E-02 C -4.357700 -2.144000 -1.124900 C -3.236500 -2.182900 1.014700 C 0.6700000 2.603700 -0.1569000 C -4.369100 -3.538800 -1.144400 C -3.247700 -3.577600 0.9953000 C 1.954300 1.857000 -0.1387000 C -3.814100 -4.255500 -8.4299996E-02 C 2.643700 1.688500 -1.321500 C 2.416700 1.356700 1.060700 C 4.339400 0.4720000 -0.1043000 C 3.849900 0.9881000 -1.304200 C 3.622900 0.6563000 1.078100 C 5.063600 -2.504800 -1.442100 H -2.266700 2.084100 -0.9151000 H -2.877000 0.6704000 1.740900 H -1.743700 0.1496000 0.4767000 H -5.513900 0.6602000 0.9331000 H -5.778500 0.1630000 -0.7399000 H -5.832500 2.631800 -0.4812000 H -4.595900 2.101400 -1.619800 H -3.775900 3.754100 -0.1193000 H -1.468100 3.924700 0.5768000 H -1.800000 2.928300 2.002200 H -4.8900001E-02 1.534700 1.499500 H -4.784800 -1.606500 -1.968600 H -2.797700 -1.689700 1.878400 H -4.807500 -4.066700 -1.986200 H -2.818100 -4.136100 1.821800 H -3.822900 -5.341400 -9.9399999E-02 H 2.273600 2.079200 -2.264700 H 1.909100 1.510300 2.007100 H 4.398800 0.8486000 -2.232000 H 4.001900 0.2776000 2.023900 H 6.246700 6.6799998E-02 -0.8013000 H 5.797300 -2.145000 -2.165800 H 4.063300 -2.139200 -1.679300 H 5.061500 -3.597200 -1.431400 %chk=000131847-Freq.chk %nprocshared=4 %mem=7GB #p freq=noraman PBEPBE/SDD 000131847 0 1 S 7.061296 -0.518920 0.209296 O 0.366805 3.056093 -0.853339 O 8.212490 0.337379 -0.568090 O 6.462932 -0.034537 1.642506 N -4.329095 0.113339 -0.081866 N -3.773756 2.874520 0.445800 N -0.224332 1.659479 0.899671 N 5.498729 -0.912725 -1.032078 C -2.651304 1.926451 0.266641 C -3.118339 0.506493 0.661347 C -5.427567 1.102197 0.041892 C -4.947661 2.501585 -0.375983 C -1.472694 2.392645 1.155976 C -4.631213 -1.262454 -0.254147 C -5.705057 -1.672121 -1.104159 C -3.861198 -2.287841 0.375432 C 0.641211 2.060830 -0.106974 C -5.986963 -3.035884 -1.311683 C -4.146383 -3.651971 0.150283 C 1.913293 1.272128 -0.281336 C -5.210619 -4.043936 -0.690938 C 2.663339 1.516833 -1.462025 C 2.408749 0.330811 0.662264 C 4.339438 -0.137276 -0.772512 C 3.869371 0.840427 -1.699021 C 3.599806 -0.374856 0.421020 C 7.683866 -2.304658 0.402525 H -2.297802 1.890180 -0.791720 H -3.293762 0.484177 1.765078 H -2.304654 -0.198545 0.418096 H -5.781939 1.147831 1.097231 H -6.277673 0.802295 -0.588955 H -5.757592 3.232463 -0.198855 H -4.717473 2.485897 -1.468706 H -3.477103 3.845980 0.276530 H -1.273860 3.459720 0.946546 H -1.748751 2.289623 2.221117 H -0.019646 0.827423 1.451465 H -6.303264 -0.923563 -1.633398 H -3.052847 -2.029330 1.065448 H -6.813184 -3.313304 -1.976917 H -3.536632 -4.412854 0.652024 H -5.431561 -5.103020 -0.858948 H 2.280696 2.263558 -2.164771 H 1.887967 0.148626 1.609666 H 4.451455 1.051893 -2.604701 H 3.972301 -1.103598 1.145751 H 5.923908 -0.663518 -1.949796 H 7.984085 -2.643566 -0.597753 H 6.840135 -2.880516 0.802622 H 8.532258 -2.249185 1.098844