Execution on n0155.lr6 ---------------------------------------------------------------------- ePolyScat Version E3 ---------------------------------------------------------------------- Authors: R. R. Lucchese, N. Sanna, A. P. P. Natalense, and F. A. Gianturco https://epolyscat.droppages.com Please cite the following two papers when reporting results obtained with this program F. A. Gianturco, R. R. Lucchese, and N. Sanna, J. Chem. Phys. 100, 6464 (1994). A. P. P. Natalense and R. R. Lucchese, J. Chem. Phys. 111, 5344 (1999). ---------------------------------------------------------------------- Starting at 2022-01-14 17:35:27.458 (GMT -0800) Using 20 processors Current git commit sha-1 836b26dfd5ffae0073e0f736b518bccf827345c3 ---------------------------------------------------------------------- + Start of Input Records # # inpuut file for test23 # # Determine SiF4 normal modes # LMax 25 Convert '/global/home/users/rlucchese/Applications/ePolyScat/tests/test23.g03' 'gaussian' GetBlms SymNormMode GeomNormMode 7 0. GeomNormMode 7 -1. 1. GeomNormMode 8 -1. 1. GeomNormMode 9 -1. 1. + End of input reached + Data Record LMax - 25 + Command Convert + '/global/home/users/rlucchese/Applications/ePolyScat/tests/test23.g03' 'gaussian' ---------------------------------------------------------------------- GaussianCnv - read input from Gaussian output ---------------------------------------------------------------------- Conversion using g03 Changing the conversion factor for Bohr to Angstroms New Value is 0.5291772083000000 Expansion center is (in Angstroms) - 0.0000000000 0.0000000000 0.0000000000 Command line = # HF/AUG-CC-PVTZ SCF=TIGHT 6D 10F GFINPUT PUNCH=MO FREQ=HPMODES CardFlag = T Normal Mode flag = T Selecting orbitals from 1 to 25 number already selected 0 Number of orbitals selected is 25 Highest orbital read in is = 25 Normal modes read in Normal mode 1 Freq = 276.6532 Reduced Mass = 18.9984 Force constant = 0.8567 1 0.00000 0.00000 0.00000 2 -0.32998 -0.04318 0.37316 3 0.32998 0.04318 0.37316 4 0.32998 -0.04318 -0.37316 5 -0.32998 0.04318 -0.37316 Normal mode 2 Freq = 276.6532 Reduced Mass = 18.9984 Force constant = 0.8567 1 0.00000 0.00000 0.00000 2 -0.24038 0.40596 -0.16558 3 0.24038 -0.40596 -0.16558 4 0.24038 0.40596 0.16558 5 -0.24038 -0.40596 0.16558 Normal mode 3 Freq = 409.3729 Reduced Mass = 20.4576 Force constant = 2.0200 1 0.23326 0.23202 0.23297 2 0.26714 0.26855 0.26747 3 -0.08660 -0.08519 -0.43901 4 -0.08515 -0.43938 -0.08482 5 -0.43889 -0.08564 -0.08671 Normal mode 4 Freq = 409.3729 Reduced Mass = 20.4576 Force constant = 2.0200 1 -0.29982 0.26734 0.03396 2 0.33912 -0.30027 -0.03716 3 0.28756 -0.35183 0.01216 4 -0.06680 0.10343 -0.44309 5 -0.11836 0.15499 0.41809 Normal mode 5 Freq = 409.3729 Reduced Mass = 20.4576 Force constant = 2.0200 1 -0.13495 -0.19291 0.32724 2 0.15167 0.21701 -0.36939 3 -0.34522 -0.27988 0.12844 4 0.44459 -0.07497 -0.07647 5 -0.05230 0.42192 -0.16448 Normal mode 6 Freq = 850.0192 Reduced Mass = 18.9984 Force constant = 8.0877 1 0.00000 0.00000 0.00000 2 -0.28868 -0.28868 -0.28868 3 0.28868 0.28868 -0.28868 4 0.28868 -0.28868 0.28868 5 -0.28868 0.28868 0.28868 Normal mode 7 Freq = 1093.0994 Reduced Mass = 22.7048 Force constant = 15.9841 1 -0.44692 -0.01446 0.46137 2 0.01628 0.00053 -0.01681 3 0.32238 0.30662 -0.32290 4 0.00669 0.01012 -0.02640 5 0.31278 -0.29597 -0.31331 Normal mode 8 Freq = 1093.0994 Reduced Mass = 22.7048 Force constant = 15.9841 1 -0.27648 0.52264 -0.25143 2 0.01182 -0.01729 0.01091 3 -0.15499 -0.18410 0.17422 4 0.35856 -0.36753 0.35765 5 0.19175 -0.20072 -0.17252 Normal mode 9 Freq = 1093.0994 Reduced Mass = 22.7048 Force constant = 15.9841 1 0.36964 0.37343 0.36976 2 -0.38261 -0.38275 -0.38262 3 -0.13730 -0.13744 0.11036 4 -0.13487 0.10779 -0.13487 5 0.11045 -0.13752 -0.13739 Time Now = 0.0070 Delta time = 0.0070 End GaussianCnv Atoms found 5 Coordinates in Angstroms Z = 14 ZS = 14 r = 0.0000000000 0.0000000000 0.0000000000 Z = 9 ZS = 9 r = 0.8924150000 0.8924150000 0.8924150000 Z = 9 ZS = 9 r = -0.8924150000 -0.8924150000 0.8924150000 Z = 9 ZS = 9 r = -0.8924150000 0.8924150000 -0.8924150000 Z = 9 ZS = 9 r = 0.8924150000 -0.8924150000 -0.8924150000 Maximum distance from expansion center is 1.5457081214 + Command GetBlms + ---------------------------------------------------------------------- GetPGroup - determine point group from geometry ---------------------------------------------------------------------- Found point group Td Reduce angular grid using nthd = 1 nphid = 4 Found point group for abelian subgroup D2 Time Now = 0.0161 Delta time = 0.0091 End GetPGroup List of unique axes N Vector Z R 1 0.00000 0.00000 1.00000 2 0.57735 0.57735 0.57735 9 1.54571 3 -0.57735 -0.57735 0.57735 9 1.54571 4 -0.57735 0.57735 -0.57735 9 1.54571 5 0.57735 -0.57735 -0.57735 9 1.54571 List of corresponding x axes N Vector 1 1.00000 0.00000 0.00000 2 0.81650 -0.40825 -0.40825 3 0.81650 -0.40825 0.40825 4 0.81650 0.40825 -0.40825 5 0.81650 0.40825 0.40825 Computed default value of LMaxA = 11 Determining angular grid in GetAxMax LMax = 25 LMaxA = 11 LMaxAb = 50 MMax = 3 MMaxAbFlag = 1 For axis 1 mvals: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 2 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 3 3 3 3 3 3 3 3 3 3 3 3 For axis 3 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 3 3 3 3 3 3 3 3 3 3 3 3 For axis 4 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 3 3 3 3 3 3 3 3 3 3 3 3 For axis 5 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 3 3 3 3 3 3 3 3 3 3 3 3 On the double L grid used for products For axis 1 mvals: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 For axis 2 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 3 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 4 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 5 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 ---------------------------------------------------------------------- SymGen - generate symmetry adapted functions ---------------------------------------------------------------------- Point group is Td LMax 25 The dimension of each irreducable representation is A1 ( 1) A2 ( 1) E ( 2) T1 ( 3) T2 ( 3) Number of symmetry operations in the abelian subgroup (excluding E) = 3 The operations are - 8 11 14 Rep Component Sym Num Num Found Eigenvalues of abelian sub-group A1 1 1 34 1 1 1 A2 1 2 17 1 1 1 E 1 3 40 1 1 1 E 2 4 40 1 1 1 T1 1 5 57 -1 -1 1 T1 2 6 57 -1 1 -1 T1 3 7 57 1 -1 -1 T2 1 8 76 -1 -1 1 T2 2 9 76 -1 1 -1 T2 3 10 76 1 -1 -1 Time Now = 0.8680 Delta time = 0.8519 End SymGen Number of partial waves for each l in the full symmetry up to LMaxA A1 1 0( 1) 1( 1) 2( 1) 3( 2) 4( 3) 5( 3) 6( 4) 7( 5) 8( 6) 9( 7) 10( 8) 11( 9) A2 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 1) 7( 1) 8( 1) 9( 2) 10( 3) 11( 3) E 1 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 3) 6( 4) 7( 5) 8( 7) 9( 8) 10( 10) 11( 12) E 2 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 3) 6( 4) 7( 5) 8( 7) 9( 8) 10( 10) 11( 12) T1 1 0( 0) 1( 0) 2( 0) 3( 1) 4( 2) 5( 3) 6( 4) 7( 6) 8( 8) 9( 10) 10( 12) 11( 15) T1 2 0( 0) 1( 0) 2( 0) 3( 1) 4( 2) 5( 3) 6( 4) 7( 6) 8( 8) 9( 10) 10( 12) 11( 15) T1 3 0( 0) 1( 0) 2( 0) 3( 1) 4( 2) 5( 3) 6( 4) 7( 6) 8( 8) 9( 10) 10( 12) 11( 15) T2 1 0( 0) 1( 1) 2( 2) 3( 3) 4( 4) 5( 6) 6( 8) 7( 10) 8( 12) 9( 15) 10( 18) 11( 21) T2 2 0( 0) 1( 1) 2( 2) 3( 3) 4( 4) 5( 6) 6( 8) 7( 10) 8( 12) 9( 15) 10( 18) 11( 21) T2 3 0( 0) 1( 1) 2( 2) 3( 3) 4( 4) 5( 6) 6( 8) 7( 10) 8( 12) 9( 15) 10( 18) 11( 21) ---------------------------------------------------------------------- SymGen - generate symmetry adapted functions ---------------------------------------------------------------------- Point group is D2 LMax 50 The dimension of each irreducable representation is A ( 1) B1 ( 1) B2 ( 1) B3 ( 1) Abelian axes 1 1.000000 0.000000 0.000000 2 0.000000 1.000000 0.000000 3 0.000000 0.000000 1.000000 Symmetry operation directions 1 0.000000 0.000000 1.000000 ang = 0 1 type = 0 axis = 3 2 0.000000 0.000000 1.000000 ang = 1 2 type = 2 axis = 3 3 0.000000 1.000000 0.000000 ang = 1 2 type = 2 axis = 2 4 1.000000 0.000000 0.000000 ang = 1 2 type = 2 axis = 1 irep = 1 sym =A 1 eigs = 1 1 1 1 irep = 2 sym =B1 1 eigs = 1 1 -1 -1 irep = 3 sym =B2 1 eigs = 1 -1 1 -1 irep = 4 sym =B3 1 eigs = 1 -1 -1 1 Number of symmetry operations in the abelian subgroup (excluding E) = 3 The operations are - 2 3 4 Rep Component Sym Num Num Found Eigenvalues of abelian sub-group A 1 1 651 1 1 1 B1 1 2 650 1 -1 -1 B2 1 3 650 -1 1 -1 B3 1 4 650 -1 -1 1 Time Now = 0.8789 Delta time = 0.0109 End SymGen + Command SymNormMode + ---------------------------------------------------------------------- SymNormMode - generate symmetry normal coordinates ---------------------------------------------------------------------- Tolerence for frequencies (FreqToler) = 0.1000E-03 Point group is Td The dimension of each irreducable representation is A1 ( 1) A2 ( 1) E ( 2) T1 ( 3) T2 ( 3) AMass = 27.976927 27.976927 27.976927 18.998403 18.998403 18.998403 18.998403 18.998403 18.998403 18.998403 18.998403 18.998403 18.998403 18.998403 18.998403 Groups of degenerate frequencies 1 276.6532 1 2 2 409.3729 3 4 5 3 850.0192 6 4 1093.0994 7 8 9 Normal modes after symmeterization Normal mode 1 Sym =E 1 Freq (cm-1) = 276.6532 Reduced Mass (u) = 18.9984 Force constant (mDyne/angs)= 0.8567 XCT = 0.080092 angs 1 0.00000 0.00000 0.00000 2 -0.20412 -0.20412 0.40825 3 0.20412 0.20412 0.40825 4 0.20412 -0.20412 -0.40825 5 -0.20412 0.20412 -0.40825 Normal mode 2 Sym =E 2 Freq (cm-1) = 276.6532 Reduced Mass (u) = 18.9984 Force constant (mDyne/angs)= 0.8567 XCT = 0.080092 angs 1 0.00000 0.00000 0.00000 2 0.35355 -0.35355 -0.00000 3 -0.35355 0.35355 -0.00000 4 -0.35355 -0.35355 0.00000 5 0.35355 0.35355 0.00000 Normal mode 3 Sym =T2 1 Freq (cm-1) = 409.3729 Reduced Mass (u) = 20.4576 Force constant (mDyne/angs)= 2.0200 XCT = 0.063449 angs 1 -0.40313 0.00000 -0.00000 2 0.14841 -0.30606 -0.30606 3 0.14841 -0.30606 0.30606 4 0.14841 0.30606 -0.30606 5 0.14842 0.30606 0.30606 Normal mode 4 Sym =T2 2 Freq (cm-1) = 409.3729 Reduced Mass (u) = 20.4576 Force constant (mDyne/angs)= 2.0200 XCT = 0.063449 angs 1 -0.00000 -0.40314 -0.00000 2 -0.30605 0.14841 -0.30606 3 -0.30606 0.14841 0.30606 4 0.30606 0.14841 0.30606 5 0.30606 0.14841 -0.30606 Normal mode 5 Sym =T2 3 Freq (cm-1) = 409.3729 Reduced Mass (u) = 20.4575 Force constant (mDyne/angs)= 2.0200 XCT = 0.063449 angs 1 -0.00000 -0.00000 -0.40313 2 -0.30606 -0.30606 0.14841 3 0.30606 0.30606 0.14841 4 -0.30606 0.30606 0.14841 5 0.30606 -0.30606 0.14841 Normal mode 6 Sym =A1 1 Freq (cm-1) = 850.0192 Reduced Mass (u) = 18.9984 Force constant (mDyne/angs)= 8.0877 XCT = 0.045692 angs 1 -0.00000 -0.00000 -0.00000 2 -0.28868 -0.28868 -0.28868 3 0.28868 0.28868 -0.28867 4 0.28868 -0.28867 0.28868 5 -0.28867 0.28868 0.28868 Normal mode 7 Sym =T2 1 Freq (cm-1) = 1093.0994 Reduced Mass (u) = 22.7048 Force constant (mDyne/angs)= 15.9841 XCT = 0.036857 angs 1 -0.64250 0.00000 -0.00000 2 0.23654 0.21313 0.21313 3 0.23654 0.21313 -0.21313 4 0.23653 -0.21313 0.21313 5 0.23654 -0.21313 -0.21313 Normal mode 8 Sym =T2 2 Freq (cm-1) = 1093.0994 Reduced Mass (u) = 22.7048 Force constant (mDyne/angs)= 15.9841 XCT = 0.036857 angs 1 0.00000 -0.64250 0.00000 2 0.21313 0.23654 0.21313 3 0.21313 0.23654 -0.21313 4 -0.21313 0.23654 -0.21313 5 -0.21313 0.23654 0.21313 Normal mode 9 Sym =T2 3 Freq (cm-1) = 1093.0994 Reduced Mass (u) = 22.7048 Force constant (mDyne/angs)= 15.9841 XCT = 0.036857 angs 1 0.00000 0.00000 -0.64250 2 0.21313 0.21313 0.23654 3 -0.21313 -0.21313 0.23654 4 0.21313 -0.21313 0.23654 5 -0.21313 0.21313 0.23654 Location of the Center of Mass 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode, COM momentum and Angular momentum 1 Lin 0.00000000E+00 0.00000000E+00 0.00000000E+00 1 Ang 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 Lin 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 Ang 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 Lin 0.21567676E-03 -0.65404311E-04 0.75795183E-04 3 Ang 0.66195665E-03 -0.29118523E-03 0.00000000E+00 4 Lin 0.65451226E-04 -0.14400751E-03 -0.19534012E-03 4 Ang -0.24054271E-03 0.60933311E-03 0.35527137E-14 5 Lin -0.18835362E-03 -0.15804141E-03 0.11451737E-03 5 Ang 0.13118145E-03 0.23912433E-03 0.00000000E+00 6 Lin 0.14373391E-09 -0.56849192E-09 -0.64046546E-11 6 Ang 0.85892360E-09 0.85892182E-09 -0.17763568E-14 7 Lin -0.36379506E-04 0.15555282E-03 0.72655314E-04 7 Ang 0.27848532E-08 0.38530945E-04 0.38533840E-04 8 Lin 0.46279029E-04 0.16334088E-03 0.58719108E-04 8 Ang -0.28966101E-08 -0.17900461E-03 -0.17900291E-03 9 Lin 0.64668719E-05 -0.10797346E-04 0.32359257E-03 9 Ang 0.20981519E-08 -0.41446087E-03 -0.41445899E-03 Time Now = 0.8799 Delta time = 0.0010 End SymNormMode + Command GeomNormMode + 7 0. Generated geometry (in angs) for mode 7 with factor times X_CT = 0.000000 14 0.000000 0.000000 0.000000 9 0.892415 0.892415 0.892415 9 -0.892415 -0.892415 0.892415 9 -0.892415 0.892415 -0.892415 9 0.892415 -0.892415 -0.892415 + Command GeomNormMode + 7 -1. 1. Generated geometry (in angs) for mode 7 with factor times X_CT = -1.000000 14 0.023681 -0.000000 0.000000 9 0.883697 0.884560 0.884560 9 -0.901133 -0.900270 0.900270 9 -0.901133 0.900270 -0.900270 9 0.883697 -0.884560 -0.884560 Generated geometry (in angs) for mode 7 with factor times X_CT = 1.000000 14 -0.023681 0.000000 -0.000000 9 0.901133 0.900270 0.900270 9 -0.883697 -0.884560 0.884560 9 -0.883697 0.884560 -0.884560 9 0.901133 -0.900270 -0.900270 + Command GeomNormMode + 8 -1. 1. Generated geometry (in angs) for mode 8 with factor times X_CT = -1.000000 14 -0.000000 0.023681 -0.000000 9 0.884560 0.883697 0.884560 9 -0.900270 -0.901133 0.900270 9 -0.884560 0.883697 -0.884560 9 0.900270 -0.901133 -0.900270 Generated geometry (in angs) for mode 8 with factor times X_CT = 1.000000 14 0.000000 -0.023681 0.000000 9 0.900270 0.901133 0.900270 9 -0.884560 -0.883697 0.884560 9 -0.900270 0.901133 -0.900270 9 0.884560 -0.883697 -0.884560 + Command GeomNormMode + 9 -1. 1. Generated geometry (in angs) for mode 9 with factor times X_CT = -1.000000 14 -0.000000 -0.000000 0.023681 9 0.884560 0.884560 0.883697 9 -0.884560 -0.884560 0.883697 9 -0.900270 0.900270 -0.901133 9 0.900270 -0.900270 -0.901133 Generated geometry (in angs) for mode 9 with factor times X_CT = 1.000000 14 0.000000 0.000000 -0.023681 9 0.900270 0.900270 0.901133 9 -0.900270 -0.900270 0.901133 9 -0.884560 0.884560 -0.883697 9 0.884560 -0.884560 -0.883697 Time Now = 0.8808 Delta time = 0.0009 Finalize