* * * * * * * * * * * * * * * * * * * * * * * * * * * ANHARMONIC VCD AND IR SPECTRA * * * * M4 SUBROUTINE * * * * * * * * * * * * * * * * * * * * * * * * * INPUT : SMAT.SCR S - MATRIX C5.OUT CADPAC OUTPUT M4.OPT OPTIONS G.OUT Gaussian output FILE.X COORDINATES EIGEN.CUB ANHARMONIC WF CFI.SCR ANHARMONIC WF FILE.TTT ALTERNATIVE FOR POLDER FILE.TEN ALT. FOR DIPDER (to C5) OUTPUT : M4.TAB M4.OUT FILE M4.OPT FOUND: RAMAN LTT AD GEOMETRIES FGEO FGEO limit 1000.000000000000 cm-1 END M4.OPT read S-matrix from SMAT.SCR Wavefunction read from EIGEN.SCR NAT 3, modes 7 - 9 total dimension 56, number of states 56 number of syms 4, number of blocks 2 max excitation 100 Coordinates from FILE.X From FILE.TEN Dipole derivatives from FILE.TEN Original and basis harmonics: 7 1736.57 1736.57 8 3991.22 3991.22 9 4148.13 4148.13 PPQ symmetrized PPV symmetrized IIQ anti- symmetrized ------------ HARMONIC APPROXIMATION ------ MODE FREQUENCY D [D^2] R [D^2] ------------------------------------------- 7 1 1736.57 0.28282E-01 0.00000E+00 123.108km/mol 8 2 3991.22 0.29632E-03 0.00000E+00 2.965km/mol 9 3 4148.13 0.52275E-02 0.00000E+00 54.354km/mol -------------------------------------------- New basis for dipole firsts Current dipole derivatives: (squares) 7 0.87554E-02 0.00000E+00 8 0.91735E-04 0.00000E+00 9 0.16183E-02 0.00000E+00 TENQ.SCR found Second dipole derivatives from TENQ.SCR Second polarizability derivatives from TTTAQ.SCR All states Symmetry 1 eigenstates 1- 34 basis states 1- 34 state energy three most present bases and coefs [%]: 1 -59.4 1 97.65 3 2.08 22 0.12 1_0 2 1585.4 2 97.75 10 1.37 4 0.28 7_1 3 3171.3 4 94.43 7 1.94 3 1.11 7_2 4 3795.7 3 86.22 14 8.60 1 2.11 8_1 5 4756.8 7 86.26 5 5.05 10 3.74 7_3 6 5411.0 10 85.64 12 6.62 7 3.60 7_1 8_1 7 6352.3 5 77.36 6 7.14 7 6.91 7_4 8 7041.7 8 82.49 5 7.09 15 4.69 7_2 8_1 9 7665.0 14 67.64 16 18.40 3 8.76 8_2 10 7920.1 18 81.38 22 14.06 20 1.32 9_2 11 8118.9 6 73.17 11 15.20 5 8.88 7_5 12 8667.9 11 71.39 6 16.94 12 4.51 7_3 8_1 13 9299.0 12 69.12 24 15.63 10 7.18 7_1 8_2 14 9518.1 20 81.13 31 12.98 19 1.29 7_1 9_2 15 10251.3 9 79.94 15 15.31 11 1.92 7_4 8_1 16 10986.1 15 64.87 9 15.61 17 10.59 7_2 8_2 17 11114.2 19 85.24 23 10.40 8 1.25 7_2 9_2 18 11665.2 16 46.34 26 29.48 14 16.35 8_3 19 11949.3 22 48.04 28 28.37 18 13.26 8_1 9_2 20 12745.7 13 60.93 21 19.62 24 12.80 7_3 8_2 21 13126.8 21 65.59 13 9.31 24 8.08 7_3 9_2 22 13472.1 24 37.81 13 20.73 25 16.26 7_1 8_3 23 13741.7 31 43.44 29 17.58 21 12.05 7_1 8_1 9_2 24 15803.4 17 39.19 26 19.48 27 12.66 7_2 8_3 25 16232.0 17 25.22 26 18.50 27 17.36 7_2 8_3 26 16273.5 32 65.60 34 10.70 28 10.57 9_4 27 16518.0 28 23.03 22 20.97 30 15.96 8_2 9_2 28 17031.9 23 52.81 17 15.63 19 6.10 7_2 8_1 9_2 29 18980.9 33 72.78 29 18.36 25 5.66 7_1 9_4 30 20015.0 25 60.26 24 15.14 33 13.48 7_1 8_4 31 21625.4 29 53.47 31 17.41 25 10.37 7_1 8_2 9_2 32 23658.9 34 33.30 30 28.91 27 16.37 8_1 9_4 33 25044.1 27 44.48 34 23.13 26 20.40 8_5 34 27428.2 30 38.52 28 22.38 34 18.09 8_3 9_2 Symmetry 2 eigenstates 35- 56 basis states 35- 56 state energy three most present bases and coefs [%]: 35 4148.1 39 100.00 34 0.00 34 0.00 9_1 36 5884.7 49 100.00 34 0.00 34 0.00 7_1 9_1 37 7621.3 36 100.00 34 0.00 34 0.00 7_2 9_1 38 8139.3 51 100.00 34 0.00 34 0.00 8_1 9_1 39 9357.8 50 100.00 34 0.00 34 0.00 7_3 9_1 40 9875.9 40 100.00 34 0.00 34 0.00 7_1 8_1 9_1 41 11094.4 37 100.00 34 0.00 34 0.00 7_4 9_1 42 11612.5 52 100.00 34 0.00 34 0.00 7_2 8_1 9_1 43 12130.6 41 100.00 34 0.00 34 0.00 8_2 9_1 44 12444.4 43 100.00 34 0.00 34 0.00 9_3 45 13349.1 47 100.00 34 0.00 34 0.00 7_3 8_1 9_1 46 13867.1 53 100.00 34 0.00 34 0.00 7_1 8_2 9_1 47 14181.0 54 100.00 34 0.00 34 0.00 7_1 9_3 48 15603.7 46 100.00 34 0.00 34 0.00 7_2 8_2 9_1 49 15917.5 45 100.00 34 0.00 34 0.00 7_2 9_3 50 16121.8 55 100.00 34 0.00 34 0.00 8_3 9_1 51 16435.6 56 100.00 34 0.00 34 0.00 8_1 9_3 52 17858.4 35 100.00 34 0.00 34 0.00 7_1 8_3 9_1 53 18172.2 44 100.00 34 0.00 34 0.00 7_1 8_1 9_3 54 20113.0 38 100.00 34 0.00 34 0.00 8_4 9_1 55 20426.8 42 100.00 34 0.00 34 0.00 8_2 9_3 56 20740.7 48 100.00 34 0.00 34 0.00 9_5 Symmetry 3 eigenstates 0- 0 basis states 0- 0 Symmetry 4 eigenstates 0- 0 basis states 0- 0 Fundamental only Symmetry 1 eigenstates 1- 34 basis states 1- 34 state energy three most present bases and coefs [%]: 2 1585.4 2 97.75 10 1.37 4 0.28 7_1 4 3795.7 3 86.22 14 8.60 1 2.11 8_1 Symmetry 2 eigenstates 35- 56 basis states 35- 56 state energy three most present bases and coefs [%]: 35 4148.1 39 100.00 34 0.00 34 0.00 9_1 Symmetry 3 eigenstates 0- 0 basis states 0- 0 Symmetry 4 eigenstates 0- 0 basis states 0- 0 Ground state: 1 energy 0.00 total lowest 0.00 symmetry 1 ------- ANHARMONIC SPECTRAL PARAMETERS ------ D [Debye^2], R [Debye^2], w [cm^-1] Raman in relative units In brackets are given R and D calculated using first dipole derivatives only R after slash is from first magnetic and both electric Cut-off expansion limit: 0.134E-06 NHBIG = 56 w( 2) = 1644.81 D = 0.2927E-01( 0.2980E-01) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 120.671 Km/mol Main contribution from | 1> -> | 2> ( 95.45%) MOMENTS - EL/Q : 0.000000E+00 -0.452340E-17 -0.172635 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 -0.105652E-17 0.155455E-02 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 3) = 3230.67 D = 0.1403E-03( 0.2799E-04) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 1.136 Km/mol Main contribution from | 1> -> | 4> ( 92.21%) MOMENTS - EL/Q : 0.000000E+00 0.151659E-18 -0.529099E-02 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 0.302159E-17 0.171361E-01 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 4) = 3855.15 D = 0.1656E-03( 0.2926E-03) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 1.600 Km/mol Main contribution from | 1> -> | 3> ( 84.19%) MOMENTS - EL/Q : 0.000000E+00 -0.289194E-17 -0.171059E-01 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 -0.490121E-18 0.423695E-02 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 5) = 4816.16 D = 0.1615E-06( 0.6472E-06) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.002 Km/mol Main contribution from | 1> -> | 7> ( 84.23%) MOMENTS - EL/Q : 0.000000E+00 0.376255E-19 0.804505E-03 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 0.981270E-18 -0.402662E-03 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 6) = 5470.39 D = 0.7681E-04( 0.2186E-05) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 1.053 Km/mol Main contribution from | 1> -> | 10> ( 83.62%) MOMENTS - EL/Q : 0.000000E+00 -0.512547E-20 0.147853E-02 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 0.292645E-17 -0.102427E-01 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 7) = 6411.69 D = 0.1853E-06( 0.9400E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.003 Km/mol Main contribution from | 1> -> | 5> ( 75.54%) MOMENTS - EL/Q : 0.000000E+00 0.505824E-20 0.969553E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 -0.451935E-19 0.333475E-03 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 8) = 7101.06 D = 0.9222E-07( 0.1366E-06) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.002 Km/mol Main contribution from | 1> -> | 8> ( 80.55%) MOMENTS - EL/Q : 0.000000E+00 0.118908E-19 0.369624E-03 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 -0.784475E-19 -0.659421E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 9) = 7724.41 D = 0.2511E-04( 0.2114E-05) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.486 Km/mol Main contribution from | 1> -> | 14> ( 66.05%) MOMENTS - EL/Q : 0.000000E+00 -0.208681E-18 -0.145386E-02 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 0.234819E-19 -0.355756E-02 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 10) = 7979.54 D = 0.3567E-05( 0.3252E-05) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.071 Km/mol Main contribution from | 1> -> | 18> ( 79.46%) MOMENTS - EL/Q : 0.000000E+00 -0.198075E-18 -0.180322E-02 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 0.510045E-17 -0.853316E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 11) = 8178.33 D = 0.7998E-07( 0.4185E-07) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.002 Km/mol Main contribution from | 1> -> | 6> ( 71.45%) MOMENTS - EL/Q : 0.000000E+00 0.701588E-20 0.204582E-03 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 -0.390213E-19 0.782278E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 12) = 8727.31 D = 0.5028E-07( 0.1012E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.001 Km/mol Main contribution from | 1> -> | 11> ( 69.71%) MOMENTS - EL/Q : 0.000000E+00 0.173332E-20 0.318165E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 -0.777268E-19 0.192419E-03 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 13) = 9358.42 D = 0.8994E-07( 0.1608E-06) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.002 Km/mol Main contribution from | 1> -> | 12> ( 67.49%) MOMENTS - EL/Q : 0.000000E+00 -0.277911E-20 -0.400983E-03 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 -0.121571E-18 0.700877E-03 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 14) = 9577.48 D = 0.1721E-06( 0.1215E-06) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.004 Km/mol Main contribution from | 1> -> | 20> ( 79.22%) MOMENTS - EL/Q : 0.000000E+00 -0.614938E-20 0.348630E-03 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 0.670050E-18 -0.763425E-03 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 15) =10310.75 D = 0.3479E-07( 0.1292E-07) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.001 Km/mol Main contribution from | 1> -> | 9> ( 78.06%) MOMENTS - EL/Q : 0.000000E+00 -0.373491E-20 -0.113655E-03 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 0.721801E-20 -0.728686E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 16) =11045.55 D = 0.2021E-08( 0.1717E-09) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 15> ( 63.34%) MOMENTS - EL/Q : 0.000000E+00 0.640258E-21 0.131026E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 0.177194E-19 -0.580603E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 17) =11173.56 D = 0.6362E-08( 0.8956E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 19> ( 83.23%) MOMENTS - EL/Q : 0.000000E+00 0.174659E-20 0.946350E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 -0.733844E-20 -0.148700E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 18) =11724.61 D = 0.3938E-06( 0.1632E-07) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.012 Km/mol Main contribution from | 1> -> | 16> ( 45.25%) MOMENTS - EL/Q : 0.000000E+00 0.177125E-19 0.127764E-03 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 0.186535E-18 0.499760E-03 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 19) =12008.72 D = 0.7210E-06( 0.1810E-06) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.022 Km/mol Main contribution from | 1> -> | 22> ( 46.91%) MOMENTS - EL/Q : 0.000000E+00 -0.476440E-19 -0.425430E-03 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 0.876268E-18 -0.423658E-03 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 20) =12805.13 D = 0.1884E-10( 0.1505E-09) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 13> ( 59.50%) MOMENTS - EL/Q : 0.000000E+00 0.357433E-21 -0.122680E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 0.140909E-19 0.792729E-05 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 21) =13186.17 D = 0.9579E-08( 0.9602E-09) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 21> ( 64.05%) MOMENTS - EL/Q : 0.000000E+00 -0.381778E-20 -0.309873E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 0.390875E-19 -0.668868E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 22) =13531.50 D = 0.9317E-09( 0.1779E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 24> ( 36.92%) MOMENTS - EL/Q : 0.000000E+00 -0.242490E-20 -0.421790E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 0.478020E-19 0.116553E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 23) =13801.09 D = 0.1812E-07( 0.5270E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.001 Km/mol Main contribution from | 1> -> | 31> ( 42.42%) MOMENTS - EL/Q : 0.000000E+00 -0.380254E-21 0.725977E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 0.112969E-18 -0.207212E-03 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 24) =15862.83 D = 0.3295E-08( 0.3021E-09) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 17> ( 38.27%) MOMENTS - EL/Q : 0.000000E+00 -0.313520E-20 -0.173799E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 -0.361139E-19 -0.400205E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 25) =16291.38 D = 0.1852E-07( 0.3275E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.001 Km/mol Main contribution from | 1> -> | 17> ( 24.63%) MOMENTS - EL/Q : 0.000000E+00 0.475298E-20 0.572257E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 0.975333E-20 0.788694E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 26) =16332.90 D = 0.1154E-08( 0.7771E-09) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 32> ( 64.06%) MOMENTS - EL/Q : 0.000000E+00 0.735801E-21 0.278774E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 -0.346501E-19 -0.618506E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 27) =16577.43 D = 0.1024E-06( 0.4294E-07) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.004 Km/mol Main contribution from | 1> -> | 28> ( 22.49%) MOMENTS - EL/Q : 0.000000E+00 0.166968E-19 0.207221E-03 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 -0.203753E-18 0.112843E-03 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 28) =17091.32 D = 0.1222E-08( 0.4039E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 23> ( 51.57%) MOMENTS - EL/Q : 0.000000E+00 0.585467E-21 -0.635527E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 -0.721885E-19 0.985085E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 29) =19040.35 D = 0.8687E-09( 0.1573E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 33> ( 71.07%) MOMENTS - EL/Q : 0.000000E+00 -0.164009E-20 -0.396564E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 -0.359197E-20 0.101826E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 30) =20074.39 D = 0.9955E-10( 0.1743E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 25> ( 58.85%) MOMENTS - EL/Q : 0.000000E+00 -0.948357E-21 -0.417453E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 -0.110896E-19 0.317678E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 31) =21684.77 D = 0.2447E-08( 0.8726E-09) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 29> ( 52.22%) MOMENTS - EL/Q : 0.000000E+00 0.917294E-21 0.295397E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 -0.807536E-20 0.199291E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 32) =23718.29 D = 0.5067E-08( 0.4708E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 34> ( 32.52%) MOMENTS - EL/Q : 0.000000E+00 -0.415424E-20 -0.686134E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 0.914430E-21 -0.257190E-05 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 33) =25103.52 D = 0.8609E-10( 0.1245E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 27> ( 43.43%) MOMENTS - EL/Q : 0.000000E+00 -0.102836E-20 -0.352850E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 0.461190E-20 0.260065E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 34) =27487.60 D = 0.1429E-07( 0.9363E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.001 Km/mol Main contribution from | 1> -> | 30> ( 37.61%) MOMENTS - EL/Q : 0.000000E+00 -0.856748E-20 -0.967648E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 0.298391E-19 -0.227689E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 35) = 4207.54 D = 0.4878E-02( 0.5146E-02) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 51.444 Km/mol Main contribution from | 1> -> | 39> ( 97.65%) MOMENTS - EL/Q : 0.000000E+00 0.717384E-01 0.000000E+00 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 -0.189787E-02 0.000000E+00 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 36) = 5944.11 D = 0.3578E-03( 0.1324E-05) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 5.331 Km/mol Main contribution from | 1> -> | 49> ( 97.65%) MOMENTS - EL/Q : 0.000000E+00 -0.115056E-02 0.000000E+00 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 0.200659E-01 0.000000E+00 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 37) = 7680.67 D = 0.2978E-05( 0.3154E-05) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.057 Km/mol Main contribution from | 1> -> | 36> ( 97.65%) MOMENTS - EL/Q : 0.000000E+00 0.177593E-02 0.000000E+00 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 -0.503318E-04 0.000000E+00 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 38) = 8198.76 D = 0.3006E-04( 0.1957E-03) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.618 Km/mol Main contribution from | 1> -> | 51> ( 97.65%) MOMENTS - EL/Q : 0.000000E+00 -0.139897E-01 0.000000E+00 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 0.850701E-02 0.000000E+00 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 39) = 9417.24 D = 0.2866E-05( 0.5595E-06) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.068 Km/mol Main contribution from | 1> -> | 50> ( 97.65%) MOMENTS - EL/Q : 0.000000E+00 0.748015E-03 0.000000E+00 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 0.945058E-03 0.000000E+00 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 40) = 9935.32 D = 0.1282E-04( 0.4831E-07) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.319 Km/mol Main contribution from | 1> -> | 40> ( 97.65%) MOMENTS - EL/Q : 0.000000E+00 0.219803E-03 0.000000E+00 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 -0.380099E-02 0.000000E+00 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 41) =11153.81 D = 0.4260E-06( 0.3817E-07) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.012 Km/mol Main contribution from | 1> -> | 37> ( 97.65%) MOMENTS - EL/Q : 0.000000E+00 0.195374E-03 0.000000E+00 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 0.457306E-03 0.000000E+00 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 42) =11671.89 D = 0.4750E-06( 0.1191E-06) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.014 Km/mol Main contribution from | 1> -> | 52> ( 97.65%) MOMENTS - EL/Q : 0.000000E+00 0.345089E-03 0.000000E+00 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 0.344144E-03 0.000000E+00 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 43) =12189.98 D = 0.4502E-06( 0.3684E-05) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.014 Km/mol Main contribution from | 1> -> | 41> ( 97.65%) MOMENTS - EL/Q : 0.000000E+00 0.191941E-02 0.000000E+00 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 -0.259037E-02 0.000000E+00 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 44) =12503.80 D = 0.1764E-06( 0.1003E-06) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.006 Km/mol Main contribution from | 1> -> | 43> ( 97.65%) MOMENTS - EL/Q : 0.000000E+00 0.316682E-03 0.000000E+00 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 -0.736668E-03 0.000000E+00 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 45) =13408.46 D = 0.1232E-06( 0.6775E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.004 Km/mol Main contribution from | 1> -> | 47> ( 97.65%) MOMENTS - EL/Q : 0.000000E+00 0.823119E-04 0.000000E+00 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 0.268751E-03 0.000000E+00 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 46) =13926.54 D = 0.1948E-06( 0.2664E-07) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.007 Km/mol Main contribution from | 1> -> | 53> ( 97.65%) MOMENTS - EL/Q : 0.000000E+00 -0.163202E-03 0.000000E+00 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 0.604559E-03 0.000000E+00 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 47) =14240.37 D = 0.4511E-06( 0.9042E-06) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.016 Km/mol Main contribution from | 1> -> | 54> ( 97.65%) MOMENTS - EL/Q : 0.000000E+00 -0.950909E-03 0.000000E+00 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 0.279283E-03 0.000000E+00 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 48) =15663.11 D = 0.7796E-08( 0.1594E-07) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 46> ( 97.65%) MOMENTS - EL/Q : 0.000000E+00 0.126249E-03 0.000000E+00 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 -0.379534E-04 0.000000E+00 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 49) =15976.93 D = 0.3642E-08( 0.2338E-06) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 45> ( 97.65%) MOMENTS - EL/Q : 0.000000E+00 0.483477E-03 0.000000E+00 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 -0.423130E-03 0.000000E+00 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 50) =16181.19 D = 0.1119E-05( 0.2354E-05) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.045 Km/mol Main contribution from | 1> -> | 55> ( 97.65%) MOMENTS - EL/Q : 0.000000E+00 -0.153424E-02 0.000000E+00 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 0.476471E-03 0.000000E+00 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 51) =16495.02 D = 0.1636E-04( 0.1790E-04) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.676 Km/mol Main contribution from | 1> -> | 56> ( 97.65%) MOMENTS - EL/Q : 0.000000E+00 -0.423049E-02 0.000000E+00 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 0.185802E-03 0.000000E+00 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 52) =17917.76 D = 0.2170E-06( 0.2370E-09) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.010 Km/mol Main contribution from | 1> -> | 35> ( 97.65%) MOMENTS - EL/Q : 0.000000E+00 0.153956E-04 0.000000E+00 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 -0.481237E-03 0.000000E+00 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 53) =18231.58 D = 0.1580E-05( 0.6657E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.072 Km/mol Main contribution from | 1> -> | 44> ( 97.65%) MOMENTS - EL/Q : 0.000000E+00 0.815910E-04 0.000000E+00 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 -0.133839E-02 0.000000E+00 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 54) =20172.41 D = 0.4172E-08( 0.1756E-06) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 38> ( 97.65%) MOMENTS - EL/Q : 0.000000E+00 0.419096E-03 0.000000E+00 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 -0.354507E-03 0.000000E+00 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 55) =20486.24 D = 0.2113E-07( 0.6348E-06) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.001 Km/mol Main contribution from | 1> -> | 42> ( 97.65%) MOMENTS - EL/Q : 0.000000E+00 0.796748E-03 0.000000E+00 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 -0.651392E-03 0.000000E+00 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 56) =20800.06 D = 0.5287E-09( 0.2248E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 48> ( 97.65%) MOMENTS - EL/Q : 0.000000E+00 -0.474121E-04 0.000000E+00 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.000000E+00 0.244177E-04 0.000000E+00 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 -------------------------------------------- - End of spectrum calculation - Equilibrium: Rotational constants Molecular mass: 18.0147 Center of mass: 0.0000000 0.0000000 0.0889202 Inertia tensor (a.u.) : 6.2590 0.0000 0.0000 0.0000 1.8232 0.0000 0.0000 0.0000 4.4358 ABC = 9.6181606 13.5713578 33.0192223 cm-1 = 288.3451998 406.8590715 989.8913816 GHz State averages: Symmetry 1 1 34 1 34 ********************************************************************** 1 state ( 0.000 cm-1): Normal mode averages : 7 -0.00708 0.26344 8 -0.20810 0.27855 9 0.00000 0.25699 Averaged geometry X=X0+s/sqrt(w).: 8 0.00000000 0.00000000 0.10770774 1 0.00000000 0.79617669 -0.43437355 1 0.00000000 -0.79617669 -0.43437355 Rotational constants Molecular mass: 18.0147 Center of mass: 0.0000000 0.0000000 0.0889202 Inertia tensor (a.u.) : 6.4413 0.0000 0.0000 0.0000 1.8785 0.0000 0.0000 0.0000 4.5628 ABC = 9.3459022 13.1935754 32.0468660 cm-1 = 280.1831008 395.5334399 960.7408742 GHz Dipole moments atomic units debye equilibrium: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.98378 0.98378 0.00000 0.00000 -2.50050 2.50050 with first-derivative corrections: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.98643 0.98643 0.00000 0.00000 -2.50725 2.50725 with first and second-derivative corrections: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.98038 0.98038 0.00000 0.00000 -2.49186 2.49186 Symmetry 2 35 56 35 56 Symmetry 3 0 0 0 0 ********************************************************************** 0 state ( 59.407 cm-1): Normal mode averages : 7 0.00000 0.24412 8 0.00000 0.73235 9 0.00000 1.70881 Averaged geometry X=X0+s/sqrt(w).: 8 0.00000000 0.00000000 0.10680800 1 0.00000000 0.78501700 -0.42723200 1 0.00000000 -0.78501700 -0.42723200 Rotational constants Molecular mass: 18.0147 Center of mass: 0.0000000 0.0000000 0.0889202 Inertia tensor (a.u.) : 6.2590 0.0000 0.0000 0.0000 1.8232 0.0000 0.0000 0.0000 4.4358 ABC = 9.6181606 13.5713578 33.0192223 cm-1 = 288.3451998 406.8590715 989.8913816 GHz Dipole moments atomic units debye equilibrium: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.98378 0.98378 0.00000 0.00000 -2.50050 2.50050 with first-derivative corrections: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.98378 0.98378 0.00000 0.00000 -2.50050 2.50050 with first and second-derivative corrections: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.97530 0.97530 0.00000 0.00000 -2.47894 2.47894 Symmetry 4 0 0 0 0 ********************************************************************** 0 state ( 59.407 cm-1): Normal mode averages : 7 0.00000 0.24412 8 0.00000 0.73235 9 0.00000 1.70881 Averaged geometry X=X0+s/sqrt(w).: 8 0.00000000 0.00000000 0.10680800 1 0.00000000 0.78501700 -0.42723200 1 0.00000000 -0.78501700 -0.42723200 Rotational constants Molecular mass: 18.0147 Center of mass: 0.0000000 0.0000000 0.0889202 Inertia tensor (a.u.) : 6.2590 0.0000 0.0000 0.0000 1.8232 0.0000 0.0000 0.0000 4.4358 ABC = 9.6181606 13.5713578 33.0192223 cm-1 = 288.3451998 406.8590715 989.8913816 GHz Dipole moments atomic units debye equilibrium: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.98378 0.98378 0.00000 0.00000 -2.50050 2.50050 with first-derivative corrections: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.98378 0.98378 0.00000 0.00000 -2.50050 2.50050 with first and second-derivative corrections: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.97530 0.97530 0.00000 0.00000 -2.47894 2.47894