****************** Program TRANS ***************** This program is designed to read in the LCAO-MO coefficient matrix, the one- and two-electron AO integrals (in Dirac <12|12> convention), and to transform the integrals from the AO to the MO basis, and write these MO integrals to a file. ************************************************** trans -- memory usage in bytes: 1905060 Ready to continue? y Input the number of orbitals in your system: 9 Would you like to have the: MO-AO coefficients read from disk? y Please enter the name of the file from which to read ( the default will be: mocoefs.dat ) The MO-AO coefficients will be read from file: mocoefs.dat The MO-AO coefficients read completed from file: mocoefs.dat The MO-AO coefficients: 1 2 3 4 5 ------------- ------------- ------------- ------------- ------------- 1 -0.9918914E+00 -0.2217264E+00 0.1834360E-02 0.1000000E-07 0.4300000E-06 2 -0.3870555E-01 0.6255051E+00 -0.1022091E-01 -0.3100000E-06 -0.3147600E-03 3 0.1840000E-05 -0.1852900E-03 0.8717410E-02 0.1634000E-03 -0.5729459E+00 4 -0.4500000E-06 0.0000000E+00 -0.1187000E-04 0.5727084E+00 0.1624900E-03 5 -0.2271800E-03 0.6987950E-02 0.5728894E+00 0.9670000E-05 0.8651390E-02 6 0.7287520E-02 0.1869716E+00 0.5151665E+00 0.8290000E-05 0.7845070E-02 7 0.7022690E-02 0.1776982E+00 -0.1691005E+00 0.1366600E-03 -0.4934533E+00 8 0.7038520E-02 0.1783104E+00 -0.1807038E+00 -0.4245149E+00 0.2420149E+00 9 0.7039130E-02 0.1783099E+00 -0.1807215E+00 0.4243705E+00 0.2422565E+00 6 7 8 9 ------------- ------------- ------------- ------------- 1 -0.3516480E-02 -0.3150000E-05 -0.7709480E-01 0.2408808E+00 2 0.2125280E-01 0.2031000E-04 0.4846609E+00 -0.1579858E+01 3 0.1105512E+01 0.1123300E-03 -0.3173241E-01 0.5881080E-02 4 -0.1128300E-03 0.1108218E+01 -0.1710000E-05 0.1275000E-04 5 -0.2822094E-01 -0.2700000E-06 -0.1062887E+01 -0.3533534E+00 6 0.1854814E-01 -0.7980000E-05 0.8281326E+00 0.9897181E+00 7 -0.1022999E+01 -0.1105700E-03 -0.5139831E+00 0.5197472E+00 8 0.4838134E+00 0.8719347E+00 -0.5590884E+00 0.5294011E+00 9 0.4839902E+00 -0.8718495E+00 -0.5590856E+00 0.5293803E+00 Would you like to have the: 1e- and 2e- AO integrals read from disk? y Please enter the name of the file from which to read ( the default will be: ao_integrals.dat ) The 1e- and 2e- AO integrals will be read from file: ao_integrals.dat Would you like to have the: 1e- and 2e- MO integrals written to disk? y Please enter the name of the file in which to write ( the default will be: mo_integrals.dat ) The 1e- and 2e- MO integrals will be written to file: mo_integrals.dat Begin 1e- integral transformation. End 1e- integral transformation. Begin 2e- integral transformation. Begin 1st quarter transformation. End 1st quarter transformation. Begin 2nd quarter transformation. End 2nd quarter transformation. Begin 3rd quarter transformation. End 3rd quarter transformation. Begin 4th quarter transformation. End 4th quarter transformation. End 2e- integral transformation. The MO integrals have been written to the file: mo_integrals.dat Do you want to see the 1e- or 2e- MO integrals? n Ready to exit and clear the screen? y STOP qmic