%chk=000057259.chk %nprocshared=8 %mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000057259 0 1 O 0.1346000 -1.445200 -0.5186000 N 4.987600 0.1286000 -0.1500000 N -1.161300 0.3654000 0.2290000 C 3.735500 0.8052000 0.1670000 C 2.550000 -0.1197000 -0.1010000 C 5.144600 -1.075100 0.6684000 C 6.124800 1.028900 4.8099998E-02 C 1.225900 0.5729000 0.2171000 C 1.8600000E-02 -0.3074000 -7.5900003E-02 C 6.413400 -1.826400 0.3022000 C 5.982600 2.286300 -0.7926000 C -2.486400 -0.1132000 9.5500000E-02 C -4.849000 0.2368000 0.3184000 C -3.543000 0.7085000 0.4513000 C -5.999300 1.108100 0.6961000 C -2.698500 -1.392900 -0.3898000 C -5.079800 -1.049800 -0.1687000 C -4.004500 -1.864600 -0.5227000 C -6.495700 1.953700 -0.4738000 H 3.718300 1.147300 1.210200 H 3.583100 1.682200 -0.4703000 H 2.570800 -1.015700 0.5260000 H 2.556700 -0.4516000 -1.147000 H 4.346500 -1.796500 0.4778000 H 5.140900 -0.8480000 1.741700 H 6.251000 1.304100 1.102900 H 7.054000 0.5547000 -0.2843000 H 1.196500 0.8560000 1.276300 H 1.130700 1.488000 -0.3801000 H 6.392100 -2.825300 0.7529000 H 7.314800 -1.335100 0.6810000 H 6.508700 -1.960200 -0.7809000 H 6.940800 2.817900 -0.8191000 H 5.252500 2.988200 -0.3778000 H 5.711300 2.056300 -1.828700 H -1.078900 1.313200 0.5910000 H -3.361200 1.711700 0.8287000 H -6.824700 0.4940000 1.077200 H -5.713500 1.766800 1.525800 H -1.921800 -2.082700 -0.6846000 H -6.092500 -1.428300 -0.2789000 H -4.185500 -2.866200 -0.9025000 H -6.831600 1.323000 -1.303900 H -7.337700 2.577800 -0.1582000 H -5.705600 2.612500 -0.8496000 %chk=000057259-Freq.chk %nprocshared=8 %mem=31GB #p freq=noraman PBEPBE/SDD 000057259 0 1 O 0.082832 -1.784124 0.777013 N 4.951081 0.228401 0.006548 N -1.145110 0.219355 0.762207 C 3.785411 0.582700 0.854721 C 2.475609 -0.064835 0.357312 C 5.480327 -1.131791 0.302577 C 6.012381 1.270881 0.009619 C 1.270173 0.305353 1.254935 C 0.027881 -0.524481 0.906779 C 6.199440 -1.772425 -0.900044 C 5.645948 2.504295 -0.838572 C -2.466286 -0.233089 0.471342 C -4.828131 0.403162 0.120114 C -3.488530 0.752124 0.400613 C -5.904939 1.474014 0.004486 C -2.787488 -1.599291 0.259840 C -5.141505 -0.966007 -0.087855 C -4.127979 -1.945662 -0.016981 C -6.197734 1.862685 -1.469875 H 3.953163 0.301379 1.927894 H 3.666842 1.682876 0.837453 H 2.562448 -1.166505 0.342727 H 2.295382 0.255455 -0.685612 H 4.625404 -1.774246 0.581463 H 6.164549 -1.115266 1.189525 H 6.269330 1.590576 1.052657 H 6.928589 0.818066 -0.410926 H 1.529364 0.080573 2.310077 H 1.064845 1.393343 1.198466 H 6.555704 -2.787238 -0.641321 H 7.077040 -1.181810 -1.220541 H 5.508532 -1.846832 -1.757484 H 6.474013 3.237784 -0.833272 H 4.744334 3.015835 -0.455090 H 5.446270 2.199929 -1.880615 H -1.047962 1.230084 0.883356 H -3.236075 1.809052 0.568983 H -6.841392 1.113335 0.472258 H -5.598969 2.379639 0.562573 H -2.000073 -2.352191 0.317758 H -6.177189 -1.258713 -0.298666 H -4.379586 -3.000541 -0.175233 H -6.535511 0.984625 -2.049421 H -6.986389 2.635546 -1.525230 H -5.290246 2.258181 -1.960960