**********************************************       *                                            *       *  This is gtrans.out for 37^Cl in CH2=CFCl  *       *                                            *       **********************************************  ------------------ INPUT ----------------  Isotopic mass and Gaussian x,y,z coordinates    36.965903   -0.679631   -0.826929    0.000000    12.000000    0.000000    0.800999    0.000000    18.998403    1.358068    0.738624    0.000000     1.007825   -0.334441    1.302094    0.902013     1.007825   -0.334441    1.302094   -0.902013  Electric Dipole Moments x, y, z, total    -0.980300    1.478800    0.000000    1.774200  Gaussian Electric Field Gradient Tensor          x           y           z  x    0.910108   -1.889389    0.000000  y   -1.889389   -2.954478    0.000000  z    0.000000    0.000000    2.044369  Xij = eqQeff*(-qij) where eqQeff =  -15.119978  ------------------ OUTPUT -------------------  Rotational Constants (MHz)      A =   42139.427094      B =    5607.739660      C =    5113.374199  Atomic coordinates in a,b,c system         a           b          c    -1.018912   -0.098885    0.000000     0.586537    0.632266    0.000000     1.539683   -0.337143    0.000000     0.682183    1.227076    0.902013     0.682183    1.227076   -0.902013  Electric Dipole Moments a, b, c, total       0.2872      1.7508      0.0000      1.7742  efg tensor in a,b,c system          a           b           c  a   -2.761733   -2.068217    0.000000  b   -2.068217    0.717363    0.000000  c    0.000000    0.000000    2.044369  nqcc tensor in a,b,c system          a           b           c  a  -41.757340  -31.271391    0.000000  b  -31.271391   10.846510    0.000000  c    0.000000    0.000000   30.910814   --------------------------------------------  Principal efg: qii where i=x,y,z  xx =    1.680323  yy =    2.044369  zz =   -3.724693  Principal nqcc: Xii where i=x,y,z  xx =   25.406440  yy =   30.910814  zz =  -56.317269  Eigenvectors, direction cosines          x           y           z  a   -0.422091    0.000000    0.906554  b    0.906554    0.000000    0.422091  c    0.000000    1.000000    0.000000  Rotation Angles (degrees)  a    114.9666     90.0000     24.9666  b     24.9666     90.0000     65.0334  c     90.0000      0.0000     90.0000  (Xxx-Xyy)/Xzz =     0.097739   -------------------  fini  ------------------    *************************************************************    *                                                           *    *   Note:  The principal values of the nqcc tensor are      *    *   ordered such that |Xxx|<|Xyy|<|Xzz|.  This may not      *    *   suit your purposes, in which case the "labels" may be   *    *   changed: xx <--> yy, whatever.                          *    *                                                           *    *************************************************************

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			Last modified: 6 Feb 2019