Pyruvonitrile, v_18=1, E Fri Oct 27 13:44:20 2017 28 336 15 0 0.0000E+000 4.0000E+000 1.0000E+000 1.0000000000 'a' 3 2 0, 15, , , , ,-1, ,3,,,, 'a' 1 1 0, 60, , , , , , ,3,,,, 10099 1.020018588654348E+004 1.00000000E+000 /A 20099 4.153321808678692E+003 1.00000000E+000 /B 30099 3.000650877610059E+003 1.00000000E+000 /C 299 -1.111503063325194E-003 1.00000000E+000 /-DJ 1199 -2.174286288803994E-002 1.00000000E+000 /-DJK 2099 6.803948359641951E-003 1.00000000E+000 /-DK 40199 -4.145869976209632E-004 1.00000000E+000 /-dJ 41099 -1.391107374524272E-002 1.00000000E+000 /-dK 399 1.000000000000000E-025 1.00000000E-037 /HJ 1299 9.008911194155113E-007 1.00000000E+000 /HJK 2199 -1.600103936247861E-007 1.00000000E+000 /HKJ 3099 1.000000000000000E-025 1.00000000E-037 /HK 40299 1.000000000000000E-025 1.00000000E-037 /hJ 41199 4.213543417027805E-007 1.00000000E+000 /hJK 42099 2.497114068561631E-006 1.00000000E+000 /hK 200099 4.053313697845503E+002 1.00000000E+002 /Da 200199 -2.480587245076495E-001 1.00000000E+000 /DaJ 201099 -9.979244672122357E-002 1.00000000E+000 /DaK 201199 1.629810386921218E-004 1.00000000E+000 /DaJK 200299 2.519342756361043E-005 1.00000000E+000 /DaJJ 202099 -8.458669816962554E-005 1.00000000E+000 /DaKK 201299 -2.176892283717242E-008 1.00000000E+000 /DaJJK 400099 2.784598229370012E+002 1.00000000E+002 /Db 400199 -9.704380831774701E-002 1.00000000E+000 /DbJ 400299 1.561648819830666E-005 1.00000000E+000 /DbJJ 110010000 -6.705816834039547E+000 1.00000000E+000 /1.5X.a 110040000 -2.344800000000000E-001 1.00000000E-037 /X(b-c)/4 110610000 -5.200000000000000E-001 1.00000000E-037 /chi.ab ! !----------------------------------------------------------------------- ! Legacy ! Pyruvonitrile, v_18=1, E Fri Oct 23 17:45:01 2009 53 336 15 0 0.0000E+000 4.0000E+000 1.0000E+000 1.0000000000 'a' 3 2 0, 15, , , , ,-1, ,3,,,, 'a' 1 1 0, 60, , , , , , ,3,,,, 10000 1.020018588654348E+004 1.00000000E+000 /A -10011 1.020018588654348E+004 1.00000000E-037 /A 20000 4.153321808678692E+003 1.00000000E+000 /B -20011 4.153321808678692E+003 1.00000000E-037 /B 30000 3.000650877610059E+003 1.00000000E+000 /C -30011 3.000650877610059E+003 1.00000000E-037 /C 200 -1.111503063325194E-003 1.00000000E+000 /-DJ -211 -1.111503063325194E-003 1.00000000E-037 /-DJ 1100 -2.174286288803994E-002 1.00000000E+000 /-DJK -1111 -2.174286288803994E-002 1.00000000E-037 /-DJK 2000 6.803948359641951E-003 1.00000000E+000 /-DK -2011 6.803948359641951E-003 1.00000000E-037 /-DK 40100 -4.145869976209632E-004 1.00000000E+000 /-dJ -40111 -4.145869976209632E-004 1.00000000E-037 /-dJ 41000 -1.391107374524272E-002 1.00000000E+000 /-dK -41011 -1.391107374524272E-002 1.00000000E-037 /-dK 300 1.000000000000000E-025 1.00000000E-037 /HJ -311 1.000000000000000E-025 1.00000000E-037 /HJ 1200 9.008911194155113E-007 1.00000000E+000 /HJK -1211 9.008911194155113E-007 1.00000000E-037 /HJK 2100 -1.600103936247861E-007 1.00000000E+000 /HKJ -2111 -1.600103936247861E-007 1.00000000E-037 /HKJ 3000 1.000000000000000E-025 1.00000000E-037 /HK -3011 1.000000000000000E-025 1.00000000E-037 /HK 40200 1.000000000000000E-025 1.00000000E-037 /hJ -40211 1.000000000000000E-025 1.00000000E-037 /hJ 41100 4.213543417027805E-007 1.00000000E+000 /hJK -41111 4.213543417027805E-007 1.00000000E-037 /hJK 42000 2.497114068561631E-006 1.00000000E+000 /hK -42011 2.497114068561631E-006 1.00000000E-037 /hK 200000 4.053313697845503E+002 1.00000000E+002 /Da -200011 4.053313697845503E+002 1.00000000E-037 /Da 200100 -2.480587245076495E-001 1.00000000E+000 /DaJ -200111 -2.480587245076495E-001 1.00000000E-037 /DaJ 201000 -9.979244672122357E-002 1.00000000E+000 /DaK -201011 -9.979244672122357E-002 1.00000000E-037 /DaK 201100 1.629810386921218E-004 1.00000000E+000 /DaJK -201111 1.629810386921218E-004 1.00000000E-037 /DaJK 200200 2.519342756361043E-005 1.00000000E+000 /DaJJ -200211 2.519342756361043E-005 1.00000000E-037 /DaJJ 202000 -8.458669816962554E-005 1.00000000E+000 /DaKK -202011 -8.458669816962554E-005 1.00000000E-037 /DaKK 201200 -2.176892283717242E-008 1.00000000E+000 /DaJJK -201211 -2.176892283717242E-008 1.00000000E-037 /DaJJK 400000 2.784598229370012E+002 1.00000000E+002 /Db -400011 2.784598229370012E+002 1.00000000E-037 /Db 400100 -9.704380831774701E-002 1.00000000E+000 /DbJ -400111 -9.704380831774701E-002 1.00000000E-037 /DbJ 400200 1.561648819830666E-005 1.00000000E+000 /DbJJ -400211 1.561648819830672E-005 1.00000000E-037 /DbJJ 110010000 -6.705816834039547E+000 1.00000000E+000 /1.5X.a 110040000 -2.344800000000000E-001 1.00000000E-037 /X(b-c)/4 110610000 -5.200000000000000E-001 1.00000000E-037 /chi.ab ! !-----------------------------------------------------------------------