CX1-141-14-4 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 -877.532251 3.593e-09 3.709e-06 -0.9090571 -2.4447475 -0.4339682 8.5020559,-8.1212011,-0.3808547,-5.4266436,-2.6438115,-0.6353001 X(C9H11N1O1S1) CX1-141-14-4 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 -877.532251 5.898e-09 3.709e-06 0.1833972 0.1953113 -877.3369396 -877.3359955 -877.387678 -0.9090571 -2.4447475 -0.4339682 2.9009694,0.1171293,0.2897637,0.0881687,2.7280059,-0.1977587,0.0866875,0.0777309,2.5692183,-1.1074415,0.0308414,-0.047152,-0.0285184,-1.7306309,0.3586111,0.0426631,0.5029873,-1.1063169,-1.0961544,-0.1915191,-0.2255659,-0.1526154,-0.9703331,-0.0808896,-0.2614687,-0.2877609,-1.7537493,-0.7932675,0.0274076,-0.0483465,0.0732377,-0.6460875,0.032087,-0.1926265,0.0666974,-0.0995791,0.3198577,-0.3542003,-0.0164132,-0.4014086,0.2081872,0.0249298,0.1686027,-0.0726679,0.0477616,0.1022662,0.1160476,0.0449975,0.1267202,0.1256367,-0.0491106,0.0117477,-0.0212752,0.0057612,0.1194611,0.0265087,0.0098815,0.0043069,0.1390432,-0.0130892,0.009537,-0.0006813,0.0326353,0.1970082,0.1355739,0.0852402,0.1573491,0.3403759,-0.0200785,0.1086654,-0.0045382,0.3549213,-0.415282,-0.0455683,-0.0043205,-0.041243,-0.3697874,-0.0665981,-0.0769485,-0.2091098,-0.3278416,-0.1217307,0.1211482,-0.1521949,-0.1436655,-0.0513915,-0.1274508,0.1867858,0.0528619,-0.0680627,-0.1214103,-0.117286,0.1388488,0.1406543,-0.0886505,0.0685165,-0.1117691,-0.0869567,-0.074361,-0.0731978,-0.1235651,0.1745382,-0.0344549,-0.150472,0.0026089,0.0693772,-0.062157,-0.0549903,0.1557913,-0.0238984,0.0173027,-0.0136195,0.0928549,0.0727827,0.0126715,0.0599038,0.1091305,-0.1669899,0.1063217,-0.1221187,0.01049,-0.0121381,-0.1407526,-0.029524,-0.076515,-0.0818877,0.100523,0.0318163,-0.0660234,0.0244269,0.1455788,0.0352432,-0.0644983,0.0441885,0.0872525,0.053816,0.0753341,0.0552179,0.0646537,0.0003275,-0.0960985,0.0553065,-0.0918673,-0.0002404,0.0100318,0.00952,-0.1089394,0.0053856,0.1137034,0.0687295,-0.1110077,0.0691602,0.0422715,0.0800831,-0.0619771,0.0071549,-0.0732712,0.0303842,0.1115418,0.012824,0.1154559,0.0642268,-0.0439475,-0.0918671,-0.031949,-0.0925384,0.1003485,0.0149677,-0.0295833,0.0152379,0.1355255,-0.1128073,0.1836783,0.0545928,0.2287803,-0.0455614,-0.0451619,-0.0437343,0.0136507,0.0883125,-0.1124773,0.0080241,-0.0268354,-0.037498,0.0678289,-0.0383965,0.0192641,-0.0948137,0.0802261,0.0616185,-0.0142218,0.0347432,0.0539599,-0.1025342,0.042504,0.1116474,0.0183122,0.0724152,0.0632801,0.0347517,-0.0624227,0.0406993,0.0753114,0.042863,0.0253803,-0.0278439,-0.1226293 215.3828706,1.4881156,167.1767781,20.1044601,-21.3466602,163.4201473 8.5020556,-8.1212011,-0.3808546,-5.4266437,-2.6438116,-0.6353002 X(C9H11N1O1S1) 0