%chk=000126357.chk %nprocshared=8 %mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000126357 0 1 P 1.430500 2.298800 0.1567000 P 4.078700 1.276600 -0.6230000 P 4.545600 -1.375400 0.5821000 O -1.213200 -1.038700 0.8674000 O -0.3820000 -3.682500 -0.4333000 O 0.8459000 0.8327000 0.5134000 O 2.659300 2.011100 -0.8520000 O -5.122400 -2.014900 0.3159000 O 0.3081000 2.955600 -0.8056000 O 1.795100 3.138500 1.346200 O 3.662000 -0.1598000 -1.2200000E-02 O 4.716600 2.053400 0.6430000 O 4.965100 1.207900 -1.831500 O 3.446900 -2.530700 0.8478000 O 5.358900 -1.918000 -0.7048000 O 5.389800 -1.013400 1.768400 N -3.380300 -0.5232000 0.1511000 N -5.644700 0.1946000 0.1591000 N -3.898300 1.768400 -1.1900000E-02 N -6.152600 2.453600 -1.4000000E-03 C -0.4885000 -2.362200 -0.9613000 C -4.4399999E-02 -1.348700 8.4200002E-02 C -1.943700 -2.016000 -1.177100 C -2.378100 -1.547200 0.2020000 C 0.4667000 -5.0999999E-02 -0.5280000 C -4.742100 -0.8480000 0.2145000 C -3.043000 0.8064000 3.8600001E-02 C -5.235700 1.432000 5.1700000E-02 H 0.1072000 -2.325000 -1.878200 H 0.7004000 -1.760100 0.7736000 H -2.556300 -2.851700 -1.529500 H -2.025800 -1.204100 -1.910000 H -2.739600 -2.398000 0.7913000 H -0.2904000 0.4318000 -1.150600 H 1.333900 -0.2574000 -1.162000 H -0.7286000 -4.293400 -1.105900 H -1.976100 1.037600 -2.0999999E-03 H -0.4967000 3.342800 -0.3998000 H -5.858400 3.420500 -8.4700003E-02 H -7.148800 2.268700 4.0899999E-02 H 5.132200 2.930600 0.5017000 H 3.724200 -3.354700 1.301900 H 6.034000 -2.618500 -0.5793000 %chk=000126357-Freq.chk %nprocshared=8 %mem=21GB #p freq=noraman PBEPBE/SDD 000126357 0 1 P 1.625617 2.603135 -0.231984 P 4.195934 0.852657 0.093962 P 4.121653 -2.320089 0.214528 O -0.859200 -0.610603 0.876992 O 0.514193 -3.146939 -0.206423 O 0.183879 1.730789 -0.412031 O 2.883140 1.586651 -0.861120 O -4.532897 -2.385407 0.064946 O 1.392801 3.794422 -1.418727 O 1.995155 3.110085 1.236509 O 3.459725 -0.614144 0.516683 O 4.323593 1.838607 1.444033 O 5.522302 0.644245 -0.755036 O 2.948851 -2.867280 -0.843151 O 5.445047 -2.043118 -0.784114 O 4.331278 -3.071212 1.582661 N -3.221462 -0.472795 0.396365 N -5.612977 -0.283773 0.102986 N -4.193641 1.701709 0.485799 N -6.501450 1.874588 0.170410 C -0.204182 -2.060521 -0.922080 C 0.148273 -0.740738 -0.200223 C -1.732984 -2.168927 -0.762240 C -2.048883 -1.391115 0.546136 C 0.106163 0.449507 -1.173182 C -4.521635 -1.127424 0.174944 C -3.138877 0.892287 0.560880 C -5.419674 1.047368 0.248558 H 0.118826 -2.076758 -1.979789 H 1.130254 -0.788143 0.299464 H -2.111009 -3.202242 -0.713626 H -2.236816 -1.691076 -1.619984 H -2.269557 -2.063842 1.391446 H -0.854676 0.531421 -1.707384 H 0.939609 0.380642 -1.895646 H 0.025782 -4.003796 -0.258088 H -2.147920 1.308974 0.764644 H 2.006611 4.573255 -1.376337 H -6.369932 2.876241 0.292325 H -7.422871 1.471843 0.013502 H 3.484704 2.389671 1.671005 H 1.995631 -3.091119 -0.486508 H 5.713020 -1.068036 -0.933808