CX1-141-12-2 FOpt RCAM-B3LYP 6-311++G(d,p) ALANA 24-Apr-2020 0 # opt noraman cam-b3lyp/6-311++g(d,p) cpcm acetonitrile connectivity Title Card Required ES64L-G16RevC.01 1-A -877.5331742 9.670e-09 3.591e-05 1.0760111 -2.067867 -0.9377452 8.3863127,-4.5890527,-3.7972599,7.3271113,0.8357106,-2.0772086 X(C9H11N1O1S1) CX1-141-12-2 Freq RCAM-B3LYP 6-311++G(d,p) ALANA 24-Apr-2020 0 #N AllCheck TCheck Check GenChk RCAM-B3LYP/6-311++G(d,p) Freq Title Card Required ES64L-G16RevC.01 1-A -877.5331742 9.965e-10 3.592e-05 0.1836057 0.1954337 -877.3377405 -877.3367963 -877.388083 1.0760111 -2.067867 -0.9377452 2.869375,-0.1162261,-0.2433804,-0.1579928,2.9268818,-0.3616183,0.0882109,-0.0490558,2.3498762,-1.1094756,0.073069,0.2028303,-0.0070711,-0.9235401,0.0719496,0.2161814,-0.1618639,-1.7050569,-1.098663,0.0785184,0.128357,0.151869,-1.8812794,0.3518731,0.0136128,0.3784328,-0.9560216,-0.7575223,-0.0208259,0.0651311,-0.0174437,-0.5561986,0.0377717,0.1406853,0.0412214,-0.1739463,0.2700504,0.3633674,-0.0117436,0.417945,0.2342677,-0.0047639,-0.196458,-0.0982619,0.0772126,0.1001365,-0.1249923,-0.0414592,-0.1363464,0.1084077,-0.0509716,-0.0153381,-0.0248361,0.0216168,0.1177929,-0.0324658,-0.0256556,-0.0134904,0.132018,-0.0281062,-0.0096294,-0.0073678,0.0153004,0.1955874,-0.133333,-0.1221213,-0.1457489,0.3566814,-0.0260317,-0.1273169,-0.021547,0.2714501,-0.4012818,0.0011181,0.0190444,0.097941,-0.533813,-0.0538206,-0.0355828,-0.0324264,-0.1850991,-0.1365203,0.1145523,-0.1781085,-0.1116491,-0.1030574,0.0877051,0.158825,-0.0954212,-0.049616,-0.1148337,-0.0955138,0.1460567,0.0765712,-0.0679499,-0.1132639,-0.1918593,0.0606602,-0.0708794,-0.1507988,-0.0883182,0.1634019,-0.0170315,-0.0697951,-0.1372534,0.0423674,-0.0515343,-0.0477015,0.1317504,-0.0126076,0.0612595,-0.0078549,0.1568319,0.0238804,0.0500995,0.0312215,0.0668179,-0.0932042,0.0740779,-0.1947449,0.0204891,-0.1649057,0.0195717,-0.0713391,-0.0397554,-0.0050796,0.1370659,0.0291504,-0.040978,0.0265889,0.1183049,0.0720136,-0.0348138,0.0581645,0.0816489,0.0503653,-0.0872838,-0.0438078,-0.077118,-0.0494449,-0.0740526,-0.0465798,-0.0754834,0.0517662,0.064028,0.0757457,-0.0381662,0.0812845,0.0873253,0.0990197,-0.0405111,0.1007852,0.0156388,0.0384664,0.0173421,0.096881,0.0211941,0.1439435,0.0469683,0.1039711,0.0453507,-0.0088475,-0.0463164,0.0937873,0.0276096,0.0933038,0.1155622,0.011361,0.0262481,0.0104905,0.1218916,-0.0778524,-0.1758218,-0.0257558,-0.2341308,-0.0693664,-0.026087,0.0728343,0.03865,0.0854694,0.0519967,0.0198165,-0.0375631,-0.0485483,-0.0984444,0.0522906,-0.1095627,0.0195276,0.079323,-0.1086715,-0.0191999,0.0426155,0.0269058,0.064177,-0.0368548,-0.0022506,-0.0917255,0.0875136,0.0685249,-0.0339571,0.0502974,-0.0396663,0.0733937,0.0384192,-0.0317941,-0.0352258,-0.1232776 211.0203723,-7.2395887,163.8240179,-12.7963667,-22.9960957,171.7213207 8.3863128,-4.5890527,-3.7972601,7.3271115,0.8357105,-2.0772085 X(C9H11N1O1S1) 0