1,1,1-trichloroethane, X1,X2,X3 Sun Nov 15 23:49:38 2015 37 1087 11 0 0.0000E+000 5.0000E+000 1.0000E+000 1.0000000000 s -1 -3 0 , , , 6, , , -1, 1, 1, , ,1, , , , 6, , , -1, 101, , , ,2, , , , 6, , , , 201, , 0 7.231126054303697E+004 1.00000000E+005 / E_5 10000 2.373018022575282E+003 1.00000000E+005 / A -20000 2.373018022575282E+003 1.00000000E-037 / B 30000 1.709967041426986E+003 1.00000000E+005 / C 200 -4.140503625025368E-004 1.00000000E+000 /-DJ 1100 3.548419212789595E-004 1.00000000E+000 /-DJK 2000 -8.700000000000003E-005 1.00000000E-037 /-DK 300 1.384000000000000E-010 1.00000000E-037 / HJ 1200 -3.989000000000000E-010 1.00000000E-037 / HJJK 2100 5.050000000000000E-010 1.00000000E-037 / HJKK 11 1.000000000000000E-025 1.00000000E-037 / E_11=0 10011 2.372396628505275E+003 1.00000000E+005 / A -20011 2.372396628505275E+003 1.00000000E-037 / B 30011 1.712464090706306E+003 1.00000000E+005 / C 211 -4.223497630130152E-004 1.00000000E+000 /-DJ 1111 3.606846292740376E-004 1.00000000E+000 /-DJK 2011 -8.700000000000003E-005 1.00000000E-037 /-DK 311 1.384000000000000E-010 1.00000000E-037 / HJ 1211 -3.989000000000000E-010 1.00000000E-037 / HJJK 2111 5.050000000000000E-010 1.00000000E-037 / HJKK 600011 -3.426360882200709E+002 1.00000000E+005 /-2C zeta 600111 -3.674111009645430E-003 1.00000000E+000 / eta_J 601011 3.353729751513736E-003 1.00000000E+000 / eta_K 601111 0.000000000000000E+000 1.00000000E-037 / tau_JK 602011 0.000000000000000E+000 1.00000000E-037 / tau_K 603011 0.000000000000000E+000 1.00000000E-037 / sigma.K 40012 1.411387349986319E-001 1.00000000E+000 / 2q_22 40112 1.508845562770823E-006 1.00000000E+000 / 2f_22^J 410021 -7.181832922252552E-001 1.00000000E+000 / 4q_12 410121 -1.308187080687847E-006 1.00000000E+000 / 4f_12^J 50021 0.000000000000000E+000 1.00000000E-037 / -2f_42 200001 3.179872668541055E+003 1.00000000E+000 / 2r2.O.B.z 200101 -4.368453340201350E-003 1.00000000E+000 / 2r2.C113a 201001 0.000000000000000E+000 1.00000000E-037 / 4r2.C113b 620010 2.926499073900692E-003 1.00000000E+000 / 4c21^3/r3 60000 -3.892770236741218E-012 1.00000000E+000 / h3 60011 6.840974815395258E-012 1.00000000E+000 / h3 ! !-------------------------------------------------------------------------------- ! ! Alternative declaration With E_11 assumed to be 345cm-1 ! ! 1,1,1-trichloroethane, X1,X2,X3 Sun Nov 15 23:33:48 2015 37 1087 11 0 0.0000E+000 5.0000E+001 1.0000E+000 1.0000000000 s -1 -3 0 , , , 6, , , -1, 1, 1, , ,1, , , , 6, , , -1, 101, , , ,2, , , , 6, , , , 201, , 0 1.041515125905308E+007 1.00000000E+005 / E_5 10000 2.373018027963508E+003 1.00000000E+005 / A -20000 2.373018027963508E+003 1.00000000E-037 / B 30000 1.709966972326210E+003 1.00000000E+005 / C 200 -4.140542368608545E-004 1.00000000E+000 /-DJ 1100 3.548415624973534E-004 1.00000000E+000 /-DJK 2000 -8.700000000000003E-005 1.00000000E-037 /-DK 300 1.384000000000000E-010 1.00000000E-037 / HJ 1200 -3.989000000000000E-010 1.00000000E-037 / HJJK 2100 5.050000000000000E-010 1.00000000E-037 / HJKK 11 1.034284000000000E+007 1.00000000E-037 / E_11=345 10011 2.372396625923333E+003 1.00000000E+005 / A -20011 2.372396625923333E+003 1.00000000E-037 / B 30011 1.712464015748710E+003 1.00000000E+005 / C 211 -4.223478244683642E-004 1.00000000E+000 /-DJ 1111 3.606847846264238E-004 1.00000000E+000 /-DJK 2011 -8.700000000000003E-005 1.00000000E-037 /-DK 311 1.384000000000000E-010 1.00000000E-037 / HJ 1211 -3.989000000000000E-010 1.00000000E-037 / HJJK 2111 5.050000000000000E-010 1.00000000E-037 / HJKK 600011 -3.426361182526707E+002 1.00000000E+005 /-2C zeta 600111 -3.674228399276964E-003 1.00000000E+000 / eta_J 601011 3.353751533488519E-003 1.00000000E+000 / eta_K 601111 0.000000000000000E+000 1.00000000E-037 / tau_JK 602011 0.000000000000000E+000 1.00000000E-037 / tau_K 603011 0.000000000000000E+000 1.00000000E-037 / sigma.K 40012 1.411416568805365E-001 1.00000000E+000 / 2q_22 40112 1.506890880966068E-006 1.00000000E+000 / 2f_22^J 410021 -7.181833591645581E-001 1.00000000E+000 / 4q_12 410121 -1.308549595667558E-006 1.00000000E+000 / 4f_12^J 50021 0.000000000000000E+000 1.00000000E-037 / -2f_42 200001 3.179872533432697E+003 1.00000000E+000 / 2r2.O.B.z 200101 -4.368357924588550E-003 1.00000000E+000 / 2r2.C113a 201001 0.000000000000000E+000 1.00000000E-037 / 4r2.C113b 620010 2.926480966909031E-003 1.00000000E+000 / 4c21^3/r3 60000 -3.892736917901765E-012 1.00000000E+000 / h3 60011 6.840820422851299E-012 1.00000000E+000 / h3 ! !--------------------------------------------------------------------------------