memory 700 GB molecule mol { -2 1 C 8.59900 0.21900 16.56200 H 9.35700 -0.56100 16.63100 H 7.62200 -0.22300 16.73100 H 8.64500 0.64900 15.56300 C 8.92200 1.28600 17.58400 O 9.80300 2.11600 17.41200 N 8.17600 1.22700 18.69900 H 7.46500 0.51900 18.81400 C 8.38400 2.10900 19.83600 C 7.49700 3.35800 19.70400 C 7.92400 4.56800 20.57500 O 7.20600 5.58100 20.45000 O 8.92500 4.45100 21.31400 H 9.44100 2.40400 19.87100 H 7.51400 3.68700 18.66300 H 6.46200 3.11600 19.95700 C 7.98900 1.30500 21.07300 O 7.33800 0.27300 20.98600 N 8.42100 1.81000 22.24400 H 8.74800 2.77600 22.23200 C 7.73300 1.37600 23.44800 C 8.57600 1.65600 24.68700 H 7.53700 0.30000 23.35900 H 9.57300 1.23800 24.55400 H 8.11400 1.20300 25.56400 H 8.66500 2.73000 24.85000 C 6.39000 2.10800 23.48600 O 6.04500 2.89400 22.61600 N 5.62800 1.83000 24.55700 H 5.88200 1.12000 25.22800 C 4.28300 2.36700 24.62800 C 3.34700 1.56400 23.71700 S 1.89600 2.52200 23.16500 H 4.32100 3.40000 24.24500 H 2.93500 0.69700 24.23300 H 3.91400 1.22400 22.85000 C 3.85300 2.39300 26.08500 O 4.61200 2.07500 26.99100 N 2.60200 2.82600 26.30400 H 1.95900 2.97000 25.53200 C 2.05700 2.68800 27.64500 C 0.61500 3.19400 27.66500 C 0.06100 3.23100 29.09200 C -1.43300 3.51700 29.06400 N -1.85500 4.46900 29.91700 O -2.18900 2.92900 28.31000 H 2.67900 3.26000 28.34400 H 0.58500 4.19900 27.23900 H -0.00900 2.54300 27.04200 H 0.59200 3.97100 29.69100 H 0.19200 2.25400 29.56500 H -1.24400 4.85100 30.60700 H -2.83900 4.60500 30.03700 C 2.09000 1.19300 28.00600 O 1.77300 0.33600 27.19600 N 2.46900 0.93600 29.26800 H 2.68900 1.68900 29.89700 C 2.48600 -0.40600 29.82400 H 1.76100 -0.47700 30.63500 H 2.23200 -1.11600 29.03700 H 3.47900 -0.62700 30.21800 C 6.12200 0.04100 28.65400 H 6.48500 -0.34800 27.70600 H 6.09200 -0.75400 29.39500 H 5.11200 0.42500 28.51700 C 7.00400 1.17300 29.11700 O 7.84200 1.70700 28.40900 N 6.74500 1.57400 30.38300 H 6.16500 0.99100 30.96700 C 7.59300 2.50700 31.09800 C 6.71400 3.60900 31.73900 O 7.50600 4.60700 32.32400 H 8.30100 2.96300 30.39500 H 6.04100 4.01400 30.97100 H 6.09600 3.15800 32.52600 H 7.76400 5.27800 31.65300 C 8.32000 1.72700 32.19900 O 8.00800 0.57200 32.47100 N 9.25200 2.42300 32.85100 H 9.49500 3.36100 32.55800 C 10.04800 1.84700 33.91800 H 10.01800 2.49900 34.79200 H 9.64800 0.86600 34.17900 H 11.08400 1.74100 33.58800 C 14.79300 1.38500 31.47100 H 15.39100 2.18200 31.91300 H 14.08000 1.02900 32.21000 H 15.45700 0.57700 31.17500 C 14.09900 1.94500 30.25300 O 14.63700 2.00000 29.15600 N 12.84500 2.37300 30.48400 H 12.48600 2.40800 31.42700 C 12.06500 3.09900 29.49000 C 11.03200 2.16600 28.80800 C 10.42200 2.87700 27.60400 C 11.68300 0.84300 28.40100 H 12.75000 3.51400 28.74000 H 10.23800 1.94400 29.53500 H 12.01700 0.29700 29.28400 H 10.96000 0.22100 27.87200 H 12.54200 1.02000 27.75200 H 11.19800 3.23900 26.92700 H 9.81800 3.72600 27.92600 H 9.77600 2.19200 27.05900 C 11.35200 4.20800 30.25600 O 11.08900 4.05800 31.44400 N 10.99900 5.31100 29.56900 H 11.36100 5.48900 28.63800 C 10.48800 6.45800 30.30800 C 11.57500 7.55000 30.36200 O 11.26000 8.53700 31.31400 H 10.29800 6.11300 31.33200 H 12.53100 7.06100 30.60400 H 11.68000 8.05100 29.39400 H 11.30400 8.17600 32.20500 C 9.12300 6.91500 29.78100 O 8.10300 6.58100 30.38300 N 9.08100 7.69800 28.70100 H 9.90900 7.90900 28.15300 C 7.80100 8.23500 28.26400 C 7.43100 9.51600 29.04900 C 8.44100 10.61300 28.91300 C 9.54000 10.79600 29.70800 C 8.44800 11.67200 27.94500 C 9.59100 12.46500 28.22000 C 7.60000 12.04900 26.89700 N 10.23800 11.90000 29.28900 C 9.91400 13.59600 27.47300 C 7.91800 13.17200 26.15800 C 9.06100 13.93400 26.43800 H 7.02800 7.48700 28.47600 H 7.32600 9.23200 30.09900 H 6.45400 9.85400 28.69200 H 9.88100 10.22400 30.55400 H 6.70800 11.47200 26.68000 H 10.79700 14.18100 27.70000 H 7.27300 13.48700 25.34200 H 9.27800 14.80800 25.83300 H 11.03800 12.28100 29.75800 C 7.83300 8.50200 26.76900 O 8.86900 8.60100 26.12700 N 6.61500 8.61800 26.23000 H 5.80000 8.56600 26.81400 C 6.38000 8.87700 24.82300 H 6.01000 7.96900 24.33600 H 7.31500 9.17400 24.33400 C 5.31600 9.95300 24.69900 O 4.72700 10.39700 25.67800 N 5.09500 10.35100 23.44000 H 5.49700 9.80800 22.68300 C 4.01900 11.28500 23.11200 C 4.55000 12.49600 22.34400 C 5.53100 13.30500 23.18300 C 5.84700 14.71600 22.55500 O 5.22600 15.01200 21.52000 O 6.68900 15.37900 23.18500 H 3.56500 11.59800 24.06200 H 5.02600 12.15900 21.41600 H 3.69400 13.12000 22.06200 H 6.47500 12.76300 23.30100 H 5.12300 13.48300 24.18400 C 2.99300 10.49800 22.29600 O 2.70400 10.76900 21.14500 N 2.42900 9.47600 22.98800 H 2.88300 9.19800 23.84900 C 1.87100 8.36700 22.23900 H 1.45600 8.73400 21.29900 H 1.08200 7.88700 22.82200 C 3.00300 7.37100 22.00300 O 3.98200 7.35100 22.75000 N 2.85400 6.58200 20.94200 H 1.99400 6.57700 20.41200 C 3.81600 5.54700 20.58800 C 3.32200 4.17500 21.05400 S 2.64200 4.36800 22.74100 H 4.78200 5.79000 21.04200 H 2.53400 3.80900 20.39300 H 4.15400 3.46900 21.05600 C 3.87500 5.54200 19.05400 O 2.83500 5.60100 18.40500 N 5.09600 5.47200 18.53700 H 5.90700 5.41800 19.15600 C 5.32300 5.30900 17.11200 H 5.71700 4.31000 16.91500 H 4.37800 5.43900 16.58500 H 6.04600 6.05000 16.76800 C 10.17800 7.96600 19.02100 H 9.75900 8.77400 18.42300 H 11.25000 7.90000 18.84100 H 9.72000 7.02300 18.73000 C 9.93800 8.22500 20.49400 O 9.51200 9.28500 20.92700 N 10.24800 7.17400 21.27100 H 10.59400 6.32200 20.86500 C 10.09600 7.20800 22.70500 H 9.16100 7.71500 22.97400 H 10.05200 6.18200 23.07400 C 11.26800 7.93600 23.35800 O 12.20400 8.40300 22.72600 N 11.16000 8.02800 24.69400 H 10.42400 7.54500 25.19700 C 12.15500 8.69400 25.50600 C 11.59800 9.99400 26.13800 C 10.93800 10.89700 25.08300 C 12.69500 10.71300 26.92700 C 11.89900 11.46800 24.04200 H 13.02400 8.91200 24.87000 H 10.81400 9.69700 26.84900 H 10.45600 11.72700 25.61200 H 10.14400 10.32400 24.58500 H 13.02300 10.09900 27.76700 H 13.56200 10.92500 26.30100 H 12.31100 11.65400 27.31900 H 11.33600 12.04000 23.30100 H 12.62400 12.13600 24.51000 H 12.44300 10.67600 23.52500 C 12.55400 7.73300 26.61900 O 11.73800 7.01800 27.20000 N 13.85800 7.74900 26.90900 H 14.48900 8.40400 26.46900 C 14.46500 6.84300 27.85600 C 15.42800 5.91000 27.08700 C 14.64400 5.11700 26.07000 C 14.28200 5.67500 24.84500 C 14.20400 3.83400 26.38400 C 13.46200 4.98300 23.96500 C 13.40400 3.12700 25.50400 C 13.00700 3.70600 24.29800 O 12.20000 2.99400 23.48400 H 13.67200 6.25900 28.33700 H 15.91000 5.24600 27.80800 H 16.19300 6.52200 26.60000 H 14.64700 6.66100 24.57300 H 14.49800 3.38000 27.32300 H 13.17000 5.42500 23.01800 H 13.08200 2.12000 25.73900 H 12.01400 3.48700 22.64300 C 15.20600 7.69000 28.89100 O 15.44700 8.87200 28.69900 N 15.57200 7.01600 29.99000 H 15.30400 6.05600 30.11700 C 16.25000 7.66300 31.10200 H 17.07100 7.03200 31.43900 H 16.63300 8.62600 30.76600 H 15.55200 7.80900 31.92800 O 11.64100 4.34300 21.16100 H 10.66400 4.25500 21.19500 H 11.90800 3.82100 20.40200 O 6.69900 7.88900 21.99800 H 7.01900 7.16700 21.42000 H 5.81600 7.57800 22.23300 -- 0 1 C 0.48700 8.45300 25.39800 C 5.69700 5.30600 28.34000 C 6.87100 5.13100 27.63500 C 4.48500 5.59800 27.70000 C 7.81500 5.25200 25.20500 C 7.17300 5.42300 24.01000 C 6.83600 5.26100 26.24300 C 5.59500 5.49300 25.59100 C 4.41900 5.69200 26.31900 C 1.14200 7.20800 25.43600 C 2.46600 7.09100 25.91900 C 0.43000 6.05400 24.95300 C 2.48200 9.20400 27.24100 C -1.53200 5.23100 23.96600 N -0.05600 9.47000 25.32000 N 5.83200 5.56000 24.25000 N 3.19900 5.99600 25.65900 N 3.10700 8.08300 26.55600 O 0.82400 4.89300 25.00600 O -0.78000 6.35200 24.42900 Cl 9.51400 5.13900 25.43900 H 5.70500 5.24500 29.42100 H 7.79600 4.90800 28.15500 H 3.58800 5.74900 28.28600 H 7.56500 5.46000 23.00800 H 2.80200 5.29000 25.05000 H 4.02200 7.84400 26.90700 H 5.12600 5.70600 23.54000 H 3.15900 9.51300 28.03600 H 2.33500 10.04000 26.55200 H 1.52700 8.90300 27.67100 H -2.48400 5.61500 23.60400 H -0.99800 4.72600 23.15600 H -1.69600 4.52200 24.78200 symmetry c1 no_reorient no_com } set { basis 6-31G scf_type df guess sad freeze_core true scf_mem_safety_factor 0.9 cphf_mem_safety_factor 0.9 fisapt_mem_safety_factor 0.9 } energy('fisapt0')