CX1-141-12-1 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 -877.5323959 3.574e-09 4.109e-06 0.3001302 -2.5829287 -0.6979557 13.3411307,-9.55157,-3.7895606,-2.5080285,2.479321,-1.8962489 X(C9H11N1O1S1) CX1-141-12-1 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 -877.5323959 4.171e-09 4.109e-06 0.1834968 0.1953476 -877.3370483 -877.3361041 -877.3876183 0.3001302 -2.5829287 -0.6979557 2.8226782,0.0517044,0.280401,0.0970183,2.7270667,-0.1863217,-0.0651645,0.1333967,2.5916346,-1.0894165,0.034967,-0.0159214,-0.0621305,-1.6980243,0.3870089,0.0404339,0.5180139,-1.1422583,-1.0609307,-0.0105677,-0.3234658,0.0087782,-1.0134227,-0.165892,-0.2732064,-0.3593591,-1.693182,-0.7578923,0.0240867,-0.0916057,0.1083358,-0.6751376,0.0257216,-0.1556951,-0.0803436,-0.2785058,0.2603158,-0.3650647,-0.0147195,-0.4299417,0.239387,-0.0056073,0.1726022,-0.1176235,0.0570025,0.1043943,0.1294669,0.0901946,0.1396291,0.0937371,-0.0762599,0.0313631,-0.0273704,-0.0206083,0.1143419,0.0226868,0.0272373,0.0119344,0.1299695,-0.0312797,0.0137582,0.0018265,-0.009219,0.0852782,-0.090423,0.0313875,-0.07667,0.3791608,0.0484215,0.046322,0.0490218,0.3504812,-0.3253339,0.0149925,0.0406222,-0.0056367,-0.3669403,-0.0438839,0.0804316,-0.105791,-0.1578625,-0.1008454,0.1313161,-0.1249319,-0.0936225,-0.0366179,-0.1108676,0.1892761,0.0634329,-0.0849389,-0.1202331,-0.1044446,0.152045,0.1307224,-0.0842784,0.0817071,-0.1041316,-0.067278,-0.0513583,-0.0688237,-0.1027375,0.1909027,-0.0396716,-0.1668255,0.0035371,0.0697345,-0.0572117,-0.034084,0.1519248,-0.0275429,0.0213876,-0.01476,0.1056554,0.0725519,0.023375,0.0593448,0.1059628,-0.1659022,0.1105819,-0.1465342,0.0119817,-0.0345691,-0.1393266,-0.0387438,-0.0764845,-0.0708253,0.1173156,0.0226812,-0.0526699,0.0250731,0.1517394,0.0343697,-0.0575432,0.0399752,0.0874436,0.0570931,0.0819552,0.058164,0.0731538,-0.0084325,-0.0951313,0.0583067,-0.0902132,0.0216599,0.0284295,0.0023172,-0.1032029,-0.0035503,0.1241955,0.0658581,-0.1081647,0.0648696,0.0242194,0.0782144,-0.0663995,0.0167679,-0.0768206,0.0505787,0.1097907,0.0204661,0.1124944,0.0481589,-0.0431373,-0.0921825,-0.033012,-0.0918649,0.1063071,0.0130502,-0.0308322,0.0131773,0.1301491,-0.0941582,0.1914014,0.0435982,0.2342398,-0.0598103,-0.0348046,-0.0609691,0.0316555,0.0883644,-0.1117349,0.0268383,-0.041708,-0.0248131,0.0686142,-0.0416265,-0.0019204,-0.093984,0.0751189,0.0497346,-0.0236582,0.0374917,0.0415753,-0.103729,0.0387213,0.1109834,0.0097237,0.0840961,0.0686877,0.038025,-0.0424283,0.0370402,0.0713763,0.0502629,0.0393182,-0.0212733,-0.1214488 208.9803294,0.6700199,165.7618569,15.8007907,-20.751064,169.6544971 13.3411308,-9.5515701,-3.7895607,-2.5080284,2.479321,-1.8962489 X(C9H11N1O1S1) 0