%chk=000045514.chk %nprocshared=8 %mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000045514 0 1 Cl -7.102100 -2.213900 0.9487000 O 3.472200 -2.679000 -1.101000 O 4.983500 -1.627600 0.9777000 N 0.1130000 2.417600 -0.3148000 C 0.2508000 1.011300 -0.7545000 C 1.525000 0.3240000 -0.2915000 C 0.4793000 2.587600 1.096700 C -0.9835000 0.2153000 -0.3009000 C 1.911100 2.152800 1.417400 C 2.287800 0.8475000 0.7677000 C 0.8402000 3.340000 -1.187500 C -2.261300 0.8738000 -0.8002000 C 1.939500 -0.8666000 -0.9097000 C 3.450900 0.1825000 1.181400 C 3.093500 -1.524500 -0.4851000 C 0.5259000 4.785700 -0.8418000 C 3.848500 -1.000500 0.5603000 C -3.476000 9.7300000E-02 -0.3605000 C -3.971000 -0.9119000 -1.173000 C -4.080600 0.4054000 0.8494000 C -5.096000 -1.629400 -0.7665000 C -5.205600 -0.3122000 1.255800 C -5.713300 -1.329600 0.4479000 C 2.964100 -3.897300 -0.5611000 C 6.204500 -1.248200 0.3452000 H 0.2509000 0.9925000 -1.854000 H -0.2090000 1.987700 1.706600 H 0.3078000 3.609300 1.451600 H -1.007500 0.1080000 0.7915000 H -0.9287000 -0.8094000 -0.6934000 H 2.013300 2.063000 2.505700 H 2.617900 2.922200 1.083500 H 1.923800 3.177200 -1.174100 H 0.5119000 3.182600 -2.222700 H -2.250400 0.9477000 -1.895500 H -2.362300 1.902300 -0.4328000 H 1.357300 -1.283000 -1.729000 H 4.051300 0.5941000 1.989700 H -0.5524000 4.954300 -0.7490000 H 1.015500 5.109400 8.1500001E-02 H 0.8920000 5.441600 -1.639500 H -3.496300 -1.154000 -2.119600 H -3.691400 1.194500 1.486500 H -5.480500 -2.419700 -1.406100 H -5.676100 -6.7800000E-02 2.204800 H 3.358400 -4.726100 -1.155300 H 1.871000 -3.915100 -0.6172000 H 3.289500 -4.024500 0.4762000 H 6.413800 -0.1882000 0.5207000 H 6.160500 -1.449900 -0.7297000 H 7.013800 -1.841300 0.7795000 %chk=000045514-Freq.chk %nprocshared=4 %mem=7GB #p freq=noraman PBEPBE/SDD 000045514 0 1 Cl -7.260779 -2.407657 0.853553 O 3.362579 -2.706842 -1.131647 O 5.064920 -1.609899 0.994913 N 0.129798 2.546129 -0.202811 C 0.227748 1.132855 -0.672770 C 1.520585 0.422223 -0.226252 C 0.508115 2.657915 1.229784 C -1.032405 0.317054 -0.255525 C 1.983894 2.264680 1.496217 C 2.338452 0.946877 0.814288 C 0.815627 3.511870 -1.106001 C -2.333536 0.891241 -0.874949 C 1.890154 -0.798409 -0.841980 C 3.513352 0.247400 1.185152 C 3.046661 -1.501471 -0.456744 C 0.487098 4.979365 -0.775364 C 3.887116 -0.955490 0.556964 C -3.565364 0.101822 -0.465554 C -3.991690 -1.023426 -1.218374 C -4.299516 0.441045 0.700868 C -5.110481 -1.793178 -0.827968 C -5.421695 -0.313851 1.111890 C -5.808479 -1.423794 0.337271 C 3.365916 -3.908952 -0.265015 C 6.117942 -1.733699 -0.039793 H 0.224324 1.168198 -1.782284 H -0.159010 1.992330 1.808410 H 0.311210 3.686126 1.578221 H -1.123234 0.293724 0.847672 H -0.899679 -0.734482 -0.575028 H 2.165813 2.193443 2.586020 H 2.654925 3.065441 1.122155 H 1.925421 3.375313 -1.123997 H 0.458927 3.294227 -2.130880 H -2.230189 0.883769 -1.978857 H -2.413254 1.949258 -0.565073 H 1.275886 -1.233501 -1.639396 H 4.168928 0.638110 1.972142 H -0.606999 5.123597 -0.726478 H 0.922715 5.301772 0.187518 H 0.894484 5.643467 -1.559524 H -3.446466 -1.303229 -2.128114 H -3.996406 1.311420 1.295228 H -5.433597 -2.656536 -1.417005 H -5.983872 -0.042011 2.010210 H 3.664029 -4.741769 -0.920117 H 2.350831 -4.090190 0.137032 H 4.082292 -3.793981 0.568465 H 6.473636 -0.730121 -0.342025 H 5.741574 -2.278505 -0.924498 H 6.936201 -2.292177 0.440053