Gauche-trans n-propanol, ground state ----------------------------------------- Fit frequencies(1) or differences(2) = 2 spin of nucleus 1 (units of 1/2) = 0 spin of nucleus 2 (units of 1/2) = 0 Number of iterations = 5 Excess in F and J over value in data = 2 Dump options (0,1,2) = 0 Freq. contributions options (0,1,2) = 0 Number of transitions =148 ----------------------------------------- A = 0 14330.36118 B = 0 5119.30633 C = 0 4324.20037 DJ = 0 0.00566132 DJK = 0 -0.02473838 DK = 0 .06787990 dJ = 0 0.001687500 dK = 0 0.0125678 HJ = 0 -0.000000000463 HJK = 0 .000000000000 HKJ = 0 .000000000000 HK = 0 .0000022639 hJ = 0 .000000000000 hJK = 0 .00000006535 hK = 0 .000000000000 LKKJ = 0 .000000000000 I1: X.aa = 0 0.0 I1: Xbb-Xcc = 0 0.0 I1: Xab = 0 0.000000000000 I2: X.aa = 0 0.000000000000 I2: Xbb-Xcc = 0 0.000000000000 I2: Xab = 0 .000000000000 I1: Maa = 0 -.000000000000 I1: Mbb-Mcc = 0 .000000000000 I1: Trace(M) = 0 -.000000000000 I1: X.d = 0 .000000000000 --not used-- = 0 .000000000000 --not used-- = 0 .000000000000 --not used-- = 0 .000000000000 --not used-- = 0 .000000000000 --not used-- = 0 .000000000000 mu.a = 1 0.492 mu.b = 1 0.972 mu.c = 1 0.905 d = 0 26.95 k = 0 0.00000000 ! ! a.R-type ! 1 0 1 0 0 0 2 0 0 0 9443.4883 0. 1 ! 1 0 1 0 0 0 2 0 0 0 9443.6436 3731.6 1 1 0 1 0 0 0 2 0 0 0 9443.8003 5281.2 1 1 0 1 0 0 0 2 0 0 0 9443.9700 6560.1 1 1 0 1 0 0 0 2 0 0 0 9444.1202 7518.8 1 1 0 1 0 0 0 2 0 0 0 9444.3689 8875.9 1 1 0 1 0 0 0 2 0 0 0 9444.4862 9460.4 1 1 0 1 0 0 0 2 0 0 0 9444.6331 10119.9 1 1 0 1 0 0 0 2 0 0 0 9444.8636 11091.7 1 1 0 1 0 0 0 2 0 0 0 9445.2151 12436.7 1 ! ! 2 0 2 1 1 1 4 0 2 0 9626.4965 0. 1 ! 2 0 2 1 1 1 4 0 2 0 9626.5282 3731.6 1 2 0 2 1 1 1 4 0 2 0 9626.5579 5281.2 1 2 0 2 1 1 1 4 0 2 0 9626.5910 6560.1 1 2 0 2 1 1 1 4 0 2 0 9626.6212 7518.8 1 2 0 2 1 1 1 4 0 2 0 9626.6704 8875.9 1 2 0 2 1 1 1 4 0 2 0 9626.6932 9460.4 1 2 0 2 1 1 1 4 0 2 0 9626.7218 10119.9 1 2 0 2 1 1 1 4 0 2 0 9626.7674 11091.7 1 2 0 2 1 1 1 4 0 2 0 9626.8367 12436.7 1 ! 2 0 2 1 1 1 4 2 2 2 9626.7605 3731.6 1 2 0 2 1 1 1 4 2 2 2 9627.0234 5281.2 1 2 0 2 1 1 1 4 2 2 2 9627.3158 6560.1 1 2 0 2 1 1 1 4 2 2 2 9627.5695 7518.8 1 2 0 2 1 1 1 4 2 2 2 9627.7334 8074.5 1 2 0 2 1 1 1 4 2 2 2 9627.8572 8482.3 1 2 0 2 1 1 1 4 2 2 2 9628.1860 9448.4 1 ! ! b.Q-type ! 1 1 0 1 0 1 2 2 2 2 10006.1163 0.0 1 ! 1 1 0 1 0 1 2 2 2 2 10006.5491 2905.4 1 1 1 0 1 0 1 2 2 2 2 10006.8078 3694.6 1 1 1 0 1 0 1 2 2 2 2 10007.1980 4618.9 1 1 1 0 1 0 1 2 2 2 2 10007.5598 5338.6 1 1 1 0 1 0 1 2 2 2 2 10008.3150 6564.8 0 1 1 0 1 0 1 2 2 2 2 10008.7712 7217.2 0 1 1 0 1 0 1 2 2 2 2 10009.4203 8074.5 1 1 1 0 1 0 1 2 2 2 2 10009.7605 8482.3 1 1 1 0 1 0 1 2 2 2 2 10010.6414 9448.4 1 1 1 0 1 0 1 2 2 2 2 10011.3137 10119.3 0 ! ! c.Q-type ! 1 1 1 1 0 1 2 2 2 2 9211.0742 0. 1 ! 1 1 1 1 0 1 2 2 2 2 9211.0316 3731.6 1 1 1 1 1 0 1 2 2 2 2 9210.9870 5281.2 1 1 1 1 1 0 1 2 2 2 2 9210.9404 6560.1 1 1 1 1 1 0 1 2 2 2 2 9210.9019 7518.8 1 1 1 1 1 0 1 2 2 2 2 9210.8342 8875.9 1 1 1 1 1 0 1 2 2 2 2 9210.7989 9460.4 1 1 1 1 1 0 1 2 2 2 2 9210.7607 10119.9 1 1 1 1 1 0 1 2 2 2 2 9210.6986 11091.7 1 1 1 1 1 0 1 2 2 2 2 9210.6115 12436.7 1 end