* The input file is qtrans.in Format:   Line 1       Number of atoms, N           Lines 2,N+1  Isotopic mass; atomic x,y,z coordinates,                        Gaussian standard orientation           Line N+2     mu_x, mu_y, mu_z, mu_total           Line N+3     q_xx,q_yy,q_zz           Line N+4     q_xy,q_xz,q_yz           Line N+5     eqQ_eff for conversion of q_ij to X_ij * Example, 37Cl in CH2=CFCl     6       36.96590260   -0.155875 -1.254268  0.000000       12.000000000   0.000000  0.446704  0.000000       18.99840320    1.272315  0.828275  0.000000       12.000000000  -1.000055  1.310717  0.000000        1.007825032  -0.785087  2.366760  0.000000        1.007825032  -2.015550  0.956803  0.000000          -1.1251     0.5608      0.0000     1.2571             2.011026     -3.757625      1.746599            -0.531638      0.000000      0.000000              -15.119978                          ************* The data below is here to help with building the input file:    Isotopic Mass                Conversion Factor q_ij to X_ij   H   1.007825032   D   2.014101778                D B3LYP/6-31G(df,3p) 637.5908 7Li  7.0160040                  7Li mPW1PW91/cc-pVQZ/aug-cc-pVQZ -6.973 10B  10.012937                 10B B1LYP/6-31G(df,p) 19.90595 11B  11.009305                 11B B1LYP/6-31G(df,p)  9.598773 12C  12.000000000 13C  13.0033548378 14N  14.003074005              14N B3PW91/6-311+G(df,pd) 4.558608                                    B3PW91/6-311+G(d,p) 4.598970 15N  15.000108898 16O  15.9949146221 17O  16.99913150               17O B1LYP/6-311++G(3df,3p) -5.804194                                    B3LYP/6-311++G(3df,3p) -5.83734                                    B1B95/6-311++G(3df,3p) -5.816477                                    MP4(SDQ)/6-311++G(3df,3pd) -5.979171 18O  17.999160 19F  18.99840320 23Na 22.98976967               23Na PBE1PBE/cc-pCVQZ/cc-pVQZ 25.499 27Al 26.98153844               27Al HF/TZV(2d) 29.961                                     HF/aug-cc-pCVDZ/aug-cc-pVDZ 32.591 28Si 27.9769265327 31P  30.97376151 32S  31.97207069 33S  32.97145850               33S B3LYP/TZV+(3df,3p)   -16.09215                                    B3LYP/6-311G(3df,3p) -15.50833                                    B3LYP/QZVP           -15.51839 34S  33.96786683 35Cl 34.96885271               35Cl B1LYP/TZV(3df,2p) -19.184868 37Cl 36.96590260               37Cl B1LYP/TZV(3df,2p) -15.119978 39K  38.9637069                39K MP2(FU)/6-311+(3df,3p) 14.05088                                    MP4/6-311+G(3df,3p)    13.79716 69Ga                           69Ga HF/TZV(2d) 40.642 71Ga                           71Ga HF/TZV(2d) 25.612 73Ge 72.9234594                73Ge B3P86/6-311G(2d)  -45.312                                     B3PW91/6-311G(2d) -45.318 74Ge 73.9211782 75As 74.9215964                75As PBE1PBE/6-311++G(3df,3pd) 71.74702 80Se 79.916520     79Br 78.9183376                79Br B1LYP/TZV(3df,3p)  77.62816 81Br 80.916291                 81Br B1LYP/TZV(3df,3p)  64.85604 127I 126.90447                 127I B1LYP/6-311G(df,p) -173.8154

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			Last modified: 6 Feb 2019