%chk=CTAC-CHCl3t-toCT_B3LYP_6-31plGd_chloroformSMD_ener_opt_freq.chk %nproc=16 %mem=80GB #p opt freq b3lyp/6-31+g(d) scrf=(smd,solvent=chloroform) nosymm First fragment in Amendola Capsule 0 1 N -8.85412500 0.47756200 2.89156100 N -5.40615700 1.75378900 2.40440900 C -6.85003900 1.87139700 2.60627500 C -7.39695500 0.47369700 3.01611900 C -6.98235800 0.10200700 4.45749600 C -7.32369100 1.18592900 5.49053000 C -6.71819900 2.53918900 5.08919300 C -7.16295400 2.94199800 3.67571300 C -9.38383100 -0.44952000 2.19173900 C -4.89822400 2.31437400 1.37638900 C -10.83405700 -0.60185600 1.96863800 C -11.27326300 -1.69484800 1.20852400 C -11.78402300 0.30290300 2.47969500 C -12.63254800 -1.90596800 0.93806800 C -13.13705700 0.10240800 2.22048900 C -13.56025300 -0.99253100 1.45143200 H -7.45749400 -0.85121500 4.72415900 H -6.95917200 -0.27041800 2.32957000 H -7.34390300 2.16974300 1.66624500 H -8.41434800 1.28494500 5.57898900 H -6.95136300 0.88048000 6.47770700 H -7.01941200 3.31764500 5.80311600 H -5.62211700 2.47666300 5.13009400 H -8.24826100 3.10762100 3.67049400 H -6.69249400 3.88722200 3.37448900 H -5.89818900 -0.06867800 4.45543200 H -8.75919400 -1.21336800 1.69965700 H -5.52339500 2.87813200 0.66435800 H -10.54139000 -2.39617100 0.81573400 H -11.45121600 1.15248800 3.06859900 H -13.87238200 0.80251200 2.60984800 H -14.62063200 -1.13230600 1.25018800 N -12.33038100 -3.28326400 -1.11988300 C -12.39764100 -4.66095000 -1.62762600 H -13.43945500 -5.03070500 -1.66301000 H -12.03916700 -4.64172200 -2.66352700 C -12.74027200 -2.30085700 -2.13345500 H -13.70956300 -2.57135000 -2.59259100 H -12.89681400 -1.34730700 -1.61559100 C -13.07163500 -3.12084300 0.13906900 H -14.16308400 -3.07677700 -0.03496500 H -12.88825200 -4.01888400 0.74060400 N -7.02782400 -1.09366100 -4.18975900 N -3.47250200 -1.79771400 -3.40270800 C -4.67131200 -1.79098500 -4.24079300 C -5.72238900 -0.85698400 -3.57452800 C -5.32789500 0.63062200 -3.71168900 C -5.01293900 1.04773300 -5.15567500 C -3.92761800 0.14758300 -5.76447300 C -4.32807600 -1.33230500 -5.67601000 C -8.00412300 -1.35501800 -3.40981200 C -2.92153800 -2.92270300 -3.15751300 C -9.38684400 -1.60661700 -3.85840800 C -10.36574100 -1.83526300 -2.88115000 C -9.75645800 -1.63028900 -5.21677000 C -11.70076400 -2.09434500 -3.22165100 C -11.07953200 -1.88443200 -5.56749500 C -12.04626600 -2.11891100 -4.57766000 H -6.13631600 1.24734700 -3.29745800 H -5.75718100 -1.10595200 -2.50047600 H -5.10195500 -2.80481000 -4.29787800 H -5.92401200 0.98698300 -5.76665900 H -4.68916000 2.09718500 -5.17112500 H -3.75481300 0.41721300 -6.81512400 H -2.97864200 0.30847500 -5.23484300 H -5.21491700 -1.50565900 -6.29964100 H -3.52943800 -1.97549500 -6.06843400 H -4.44292400 0.79713500 -3.08428400 H -7.85731600 -1.40683500 -2.31831800 H -3.32830900 -3.86049900 -3.57080000 H -10.08275200 -1.81351900 -1.83177000 H -9.00368400 -1.45419900 -5.97948200 H -11.36654300 -1.90873900 -6.61603400 H -13.07526200 -2.32379200 -4.86683700 N -4.15979500 -5.21639900 2.78070500 N -7.09374000 -6.54726300 0.94534200 C -5.74809500 -5.99459300 1.09390400 C -5.33282900 -6.06903400 2.59170500 C -5.02604900 -7.51955900 3.02700900 C -4.01919900 -8.23048500 2.11111300 C -4.48834200 -8.19664900 0.64912400 C -4.75287600 -6.75543800 0.18967100 C -4.14024300 -4.43993000 3.79355600 C -7.96503300 -5.81795000 0.36328400 C -9.36306200 -6.22114700 0.12055200 C -10.19455400 -5.33233600 -0.57512300 C -9.89028500 -7.45015200 0.56086100 C -11.53834200 -5.63285900 -0.83778000 C -11.22284300 -7.76088600 0.30430900 C -12.04433700 -6.85743800 -0.38725700 H -4.66677600 -7.50650300 4.06443200 H -6.17602300 -5.69876800 3.19871900 H -5.73849500 -4.93223700 0.79735800 H -3.03670900 -7.74555400 2.19186800 H -3.89014000 -9.26867200 2.44565500 H -3.73341600 -8.65581000 -0.00332500 H -5.40438900 -8.79424300 0.54470600 H -3.80930600 -6.19488900 0.19261400 H -5.13267600 -6.74009400 -0.84036800 H -5.97399600 -8.07346500 3.02232100 H -4.97506700 -4.41698400 4.51356400 H -7.70566300 -4.81052100 -0.00234800 H -9.78894000 -4.38414400 -0.91877400 H -9.25240300 -8.14328700 1.10128400 H -11.63392400 -8.70711300 0.64795800 H -13.08630100 -7.11024800 -0.57402100 N -0.38796800 -0.99959500 1.44942700 C -0.31006800 0.34539300 2.05476800 C 0.36324500 -1.06196000 0.17920500 C 0.06391200 -2.04225200 2.39318700 C -0.08468900 -2.18909900 -0.73296300 C -1.25420300 -2.04612500 -1.48786300 C 0.65078400 -3.37951100 -0.84878300 C -1.70462900 -3.07150000 -2.33422500 C 0.20593600 -4.41698400 -1.67495900 C -0.97353800 -4.27013600 -2.40587000 C -1.21616700 1.36186400 1.38433400 C -2.58579400 1.36444200 1.67097800 C -0.71516700 2.31305700 0.48107100 C -3.45586300 2.28176700 1.06092000 C -1.57196400 3.22258300 -0.14766300 C -2.93909300 3.20011100 0.13049600 C -0.96253000 -2.37697600 3.45978300 C -2.03915600 -3.21392700 3.14626400 C -0.86040900 -1.87165900 4.76591700 C -3.01497300 -3.53513000 4.10299900 C -1.83374200 -2.16885600 5.72554900 C -2.91424900 -2.98689000 5.39341800 H -0.61763200 0.24926000 3.09948200 H 0.73288400 0.71415000 2.05963500 H 0.19874500 -0.11480600 -0.34163500 H 1.45027000 -1.13979300 0.36939000 H 0.25727400 -2.94598900 1.80901000 H 1.02122000 -1.75434700 2.86714000 H -1.83279900 -1.12894400 -1.41881600 H 1.57481500 -3.49744400 -0.28643000 H 0.77923700 -5.33800100 -1.74644600 H -1.32261900 -5.07614400 -3.04823700 H -2.99198100 0.64232300 2.37405100 H 0.35102200 2.33972200 0.26512200 H -1.17216500 3.94636700 -0.85362300 H -3.60805200 3.90561300 -0.35819900 H -2.13105900 -3.62226600 2.14347100 H -0.01626800 -1.23922900 5.03333100 H -1.74799300 -1.76188000 6.73008200 H -3.67375200 -3.21848300 6.13741800 C -6.84522083 -2.21218179 0.05017814 H -7.87606972 -2.40327114 -0.16368029 Cl -5.88668773 -2.96751723 -1.21800271 Cl -6.49611705 -2.87946874 1.64091844 Cl -6.56951717 -0.48489211 -0.14490607