Execution on n0164.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 17:35:29.377 (GMT -0800) Using 20 processors Current git commit sha-1 836b26dfd5ffae0073e0f736b518bccf827345c3 ---------------------------------------------------------------------- + Start of Input Records # # input file for test18 # # electron scattering from C6F3H3 # LMax 25 # maximum l to be used for wave functions EMax 60.0 # EMax, maximum asymptotic energy in eV EngForm # Energy formulas 0 0 # charge, formula type VCorr 'PZ' ScatEng 30. # list of scattering energies FegeEng 9.5 # Energy correction used in the fege potential ScatContSym 'A1PP' # Scattering symmetry LMaxK 10 # Maximum l in the K matirx Convert '/global/home/users/rlucchese/Applications/ePolyScat/tests/test18.molden2012' 'molden' GetBlms ExpOrb GetPot Scat + End of input reached + Data Record LMax - 25 + Data Record EMax - 60.0 + Data Record EngForm - 0 0 + Data Record VCorr - 'PZ' + Data Record ScatEng - 30. + Data Record FegeEng - 9.5 + Data Record ScatContSym - 'A1PP' + Data Record LMaxK - 10 + Command Convert + '/global/home/users/rlucchese/Applications/ePolyScat/tests/test18.molden2012' 'molden' ---------------------------------------------------------------------- MoldenCnv - Molden (from Molpro and OpenMolcas) conversion program ---------------------------------------------------------------------- Expansion center is (in Angstroms) - 0.0000000000 0.0000000000 0.0000000000 Conversion using molden Changing the conversion factor for Bohr to Angstroms New Value is 0.5291772090000000 Convert from Angstroms to Bohr radii Found 570 basis functions Selecting orbitals Number of orbitals selected is 33 Selecting 1 1 SymOrb = 1.2 Ene = -26.3345 Spin =Alpha Occup = 2.000000 Selecting 2 2 SymOrb = 1.1 Ene = -26.3345 Spin =Alpha Occup = 2.000000 Selecting 3 3 SymOrb = 2.1 Ene = -26.3345 Spin =Alpha Occup = 2.000000 Selecting 4 4 SymOrb = 3.1 Ene = -11.3623 Spin =Alpha Occup = 2.000000 Selecting 5 5 SymOrb = 2.2 Ene = -11.3623 Spin =Alpha Occup = 2.000000 Selecting 6 6 SymOrb = 4.1 Ene = -11.3623 Spin =Alpha Occup = 2.000000 Selecting 7 7 SymOrb = 5.1 Ene = -11.2603 Spin =Alpha Occup = 2.000000 Selecting 8 8 SymOrb = 3.2 Ene = -11.2603 Spin =Alpha Occup = 2.000000 Selecting 9 9 SymOrb = 6.1 Ene = -11.2603 Spin =Alpha Occup = 2.000000 Selecting 10 10 SymOrb = 7.1 Ene = -1.6544 Spin =Alpha Occup = 2.000000 Selecting 11 11 SymOrb = 4.2 Ene = -1.6537 Spin =Alpha Occup = 2.000000 Selecting 12 12 SymOrb = 8.1 Ene = -1.6537 Spin =Alpha Occup = 2.000000 Selecting 13 13 SymOrb = 9.1 Ene = -1.1950 Spin =Alpha Occup = 2.000000 Selecting 14 14 SymOrb = 10.1 Ene = -1.0562 Spin =Alpha Occup = 2.000000 Selecting 15 15 SymOrb = 5.2 Ene = -1.0562 Spin =Alpha Occup = 2.000000 Selecting 16 16 SymOrb = 6.2 Ene = -0.8918 Spin =Alpha Occup = 2.000000 Selecting 17 17 SymOrb = 11.1 Ene = -0.8918 Spin =Alpha Occup = 2.000000 Selecting 18 18 SymOrb = 12.1 Ene = -0.8075 Spin =Alpha Occup = 2.000000 Selecting 19 19 SymOrb = 7.2 Ene = -0.7788 Spin =Alpha Occup = 2.000000 Selecting 20 20 SymOrb = 8.2 Ene = -0.7296 Spin =Alpha Occup = 2.000000 Selecting 21 21 SymOrb = 13.1 Ene = -0.7296 Spin =Alpha Occup = 2.000000 Selecting 22 22 SymOrb = 1.3 Ene = -0.7266 Spin =Alpha Occup = 2.000000 Selecting 23 23 SymOrb = 1.4 Ene = -0.7153 Spin =Alpha Occup = 2.000000 Selecting 24 24 SymOrb = 2.3 Ene = -0.7153 Spin =Alpha Occup = 2.000000 Selecting 25 25 SymOrb = 14.1 Ene = -0.7132 Spin =Alpha Occup = 2.000000 Selecting 26 26 SymOrb = 15.1 Ene = -0.6713 Spin =Alpha Occup = 2.000000 Selecting 27 27 SymOrb = 9.2 Ene = -0.6713 Spin =Alpha Occup = 2.000000 Selecting 28 28 SymOrb = 10.2 Ene = -0.5920 Spin =Alpha Occup = 2.000000 Selecting 29 29 SymOrb = 16.1 Ene = -0.5661 Spin =Alpha Occup = 2.000000 Selecting 30 30 SymOrb = 11.2 Ene = -0.5661 Spin =Alpha Occup = 2.000000 Selecting 31 31 SymOrb = 3.3 Ene = -0.5259 Spin =Alpha Occup = 2.000000 Selecting 32 32 SymOrb = 4.3 Ene = -0.3670 Spin =Alpha Occup = 2.000000 Selecting 33 33 SymOrb = 2.4 Ene = -0.3670 Spin =Alpha Occup = 2.000000 Atoms found 12 Coordinates in Angstroms Z = 6 ZS = 6 r = 1.3861950000 0.0000000000 0.0000000000 Z = 9 ZS = 9 r = 2.7263850000 0.0000000000 0.0000000000 Z = 6 ZS = 6 r = 0.6930975000 -1.2004800846 0.0000000000 Z = 1 ZS = 1 r = 1.2322385000 -2.1342996890 0.0000000000 Z = 6 ZS = 6 r = -0.6930975000 -1.2004800846 0.0000000000 Z = 9 ZS = 9 r = -1.3631925000 -2.3611186705 0.0000000000 Z = 6 ZS = 6 r = -1.3861950000 0.0000000000 0.0000000000 Z = 1 ZS = 1 r = -2.4644770000 0.0000000000 0.0000000000 Z = 6 ZS = 6 r = -0.6930975000 1.2004800846 0.0000000000 Z = 9 ZS = 9 r = -1.3631925000 2.3611186705 0.0000000000 Z = 6 ZS = 6 r = 0.6930975000 1.2004800846 0.0000000000 Z = 1 ZS = 1 r = 1.2322385000 2.1342996890 0.0000000000 Maximum distance from expansion center is 2.7263850000 + Command GetBlms + ---------------------------------------------------------------------- GetPGroup - determine point group from geometry ---------------------------------------------------------------------- Found point group D3h Reduce angular grid using nthd = 2 nphid = 2 Found point group for abelian subgroup C2v Time Now = 0.4741 Delta time = 0.4741 End GetPGroup List of unique axes N Vector Z R 1 0.00000 0.00000 1.00000 2 1.00000 0.00000 0.00000 6 1.38620 9 2.72639 6 1.38620 1 2.46448 3 0.50000 -0.86603 0.00000 6 1.38620 1 2.46448 6 1.38620 9 2.72639 4 -0.50000 -0.86603 0.00000 6 1.38620 9 2.72639 6 1.38620 1 2.46448 List of corresponding x axes N Vector 1 1.00000 0.00000 0.00000 2 0.00000 1.00000 0.00000 3 0.86603 0.50000 0.00000 4 0.86603 -0.50000 0.00000 Computed default value of LMaxA = 20 Determining angular grid in GetAxMax LMax = 25 LMaxA = 20 LMaxAb = 50 MMax = 3 MMaxAbFlag = 1 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 -1 -1 -1 -1 -1 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 3 3 3 3 3 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 3 3 3 3 3 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 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 ---------------------------------------------------------------------- SymGen - generate symmetry adapted functions ---------------------------------------------------------------------- Point group is D3h LMax 25 The dimension of each irreducable representation is A1P ( 1) A2P ( 1) EP ( 2) A1PP ( 1) A2PP ( 1) EPP ( 2) Number of symmetry operations in the abelian subgroup (excluding E) = 3 The operations are - 2 5 8 Rep Component Sym Num Num Found Eigenvalues of abelian sub-group A1P 1 1 54 1 1 1 A2P 1 2 43 1 -1 -1 EP 1 3 97 1 -1 -1 EP 2 4 97 1 1 1 A1PP 1 5 35 -1 -1 1 A2PP 1 6 50 -1 1 -1 EPP 1 7 85 -1 -1 1 EPP 2 8 85 -1 1 -1 Time Now = 1.0021 Delta time = 0.5280 End SymGen Number of partial waves for each l in the full symmetry up to LMaxA A1P 1 0( 1) 1( 1) 2( 2) 3( 3) 4( 4) 5( 5) 6( 7) 7( 8) 8( 10) 9( 12) 10( 14) 11( 16) 12( 19) 13( 21) 14( 24) 15( 27) 16( 30) 17( 33) 18( 37) 19( 40) 20( 44) A2P 1 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 3) 7( 4) 8( 5) 9( 7) 10( 8) 11( 10) 12( 12) 13( 14) 14( 16) 15( 19) 16( 21) 17( 24) 18( 27) 19( 30) 20( 33) EP 1 0( 0) 1( 1) 2( 2) 3( 3) 4( 5) 5( 7) 6( 9) 7( 12) 8( 15) 9( 18) 10( 22) 11( 26) 12( 30) 13( 35) 14( 40) 15( 45) 16( 51) 17( 57) 18( 63) 19( 70) 20( 77) EP 2 0( 0) 1( 1) 2( 2) 3( 3) 4( 5) 5( 7) 6( 9) 7( 12) 8( 15) 9( 18) 10( 22) 11( 26) 12( 30) 13( 35) 14( 40) 15( 45) 16( 51) 17( 57) 18( 63) 19( 70) 20( 77) A1PP 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 1) 6( 2) 7( 3) 8( 4) 9( 5) 10( 7) 11( 8) 12( 10) 13( 12) 14( 14) 15( 16) 16( 19) 17( 21) 18( 24) 19( 27) 20( 30) A2PP 1 0( 0) 1( 1) 2( 1) 3( 2) 4( 3) 5( 4) 6( 5) 7( 7) 8( 8) 9( 10) 10( 12) 11( 14) 12( 16) 13( 19) 14( 21) 15( 24) 16( 27) 17( 30) 18( 33) 19( 37) 20( 40) EPP 1 0( 0) 1( 0) 2( 1) 3( 2) 4( 3) 5( 5) 6( 7) 7( 9) 8( 12) 9( 15) 10( 18) 11( 22) 12( 26) 13( 30) 14( 35) 15( 40) 16( 45) 17( 51) 18( 57) 19( 63) 20( 70) EPP 2 0( 0) 1( 0) 2( 1) 3( 2) 4( 3) 5( 5) 6( 7) 7( 9) 8( 12) 9( 15) 10( 18) 11( 22) 12( 26) 13( 30) 14( 35) 15( 40) 16( 45) 17( 51) 18( 57) 19( 63) 20( 70) ---------------------------------------------------------------------- SymGen - generate symmetry adapted functions ---------------------------------------------------------------------- Point group is C2v LMax 50 The dimension of each irreducable representation is A1 ( 1) A2 ( 1) B1 ( 1) B2 ( 1) Abelian axes 1 0.000000 1.000000 0.000000 2 0.000000 0.000000 1.000000 3 1.000000 0.000000 0.000000 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 = 0 1 type = 1 axis = 2 3 0.000000 1.000000 0.000000 ang = 0 1 type = 1 axis = 1 4 -1.000000 0.000000 0.000000 ang = 1 2 type = 2 axis = 3 irep = 1 sym =A1 1 eigs = 1 1 1 1 irep = 2 sym =A2 1 eigs = 1 -1 -1 1 irep = 3 sym =B1 1 eigs = 1 1 -1 -1 irep = 4 sym =B2 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 A1 1 1 676 1 1 1 A2 1 2 625 -1 -1 1 B1 1 3 650 1 -1 -1 B2 1 4 650 -1 1 -1 Time Now = 1.6087 Delta time = 0.6066 End SymGen + Command ExpOrb + In GetRMax, RMaxEps = 0.10000000E-05 RMax = 14.6088949180 Angs ---------------------------------------------------------------------- GenGrid - Generate Radial Grid ---------------------------------------------------------------------- HFacGauss 10.00000 HFacWave 10.00000 GridFac 1 MinExpFac 300.00000 Maximum R in the grid (RMax) = 14.60889 Angs Factors to determine step sizes in the various regions: In regions controlled by Gaussians (HFacGauss) = 10.0 In regions controlled by the wave length (HFacWave) = 10.0 Factor used to control the minimum exponent at each center (MinExpFac) = 300.0 Maximum asymptotic kinetic energy (EMAx) = 60.00000 eV Maximum step size (MaxStep) = 14.60889 Angs Factor to increase grid by (GridFac) = 1 1 Center at = 0.00000 Angs Alpha Max = 0.10000E+01 2 Center at = 1.38620 Angs Alpha Max = 0.10800E+05 3 Center at = 2.46448 Angs Alpha Max = 0.30000E+03 4 Center at = 2.72639 Angs Alpha Max = 0.24300E+05 Generated Grid irg nin ntot step Angs R end Angs 1 8 8 0.48493E-02 0.03879 2 8 16 0.67243E-02 0.09259 3 8 24 0.10780E-01 0.17883 4 8 32 0.14434E-01 0.29430 5 8 40 0.16844E-01 0.42905 6 8 48 0.17212E-01 0.56674 7 8 56 0.15883E-01 0.69381 8 8 64 0.14157E-01 0.80706 9 8 72 0.12316E-01 0.90559 10 8 80 0.11475E-01 0.99739 11 8 88 0.12028E-01 1.09362 12 8 96 0.13189E-01 1.19913 13 8 104 0.85198E-02 1.26729 14 8 112 0.54155E-02 1.31061 15 8 120 0.34423E-02 1.33815 16 8 128 0.21881E-02 1.35566 17 8 136 0.13908E-02 1.36678 18 8 144 0.88407E-03 1.37386 19 8 152 0.62241E-03 1.37884 20 8 160 0.52819E-03 1.38306 21 8 168 0.39168E-03 1.38620 22 8 176 0.50920E-03 1.39027 23 8 184 0.54286E-03 1.39461 24 8 192 0.66917E-03 1.39996 25 8 200 0.10153E-02 1.40809 26 8 208 0.16142E-02 1.42100 27 8 216 0.25663E-02 1.44153 28 8 224 0.40801E-02 1.47417 29 8 232 0.64868E-02 1.52607 30 8 240 0.10313E-01 1.60857 31 8 248 0.16397E-01 1.73974 32 8 256 0.18105E-01 1.88459 33 8 264 0.17994E-01 2.02854 34 8 272 0.18257E-01 2.17459 35 8 280 0.13202E-01 2.28021 36 8 288 0.83926E-02 2.34735 37 8 296 0.53347E-02 2.39002 38 8 304 0.37457E-02 2.41999 39 8 312 0.31729E-02 2.44537 40 8 320 0.23879E-02 2.46448 41 8 328 0.30552E-02 2.48892 42 8 336 0.32571E-02 2.51498 43 8 344 0.40150E-02 2.54710 44 8 352 0.60918E-02 2.59583 45 8 360 0.59461E-02 2.64340 46 8 368 0.37796E-02 2.67364 47 8 376 0.24025E-02 2.69286 48 8 384 0.15271E-02 2.70507 49 8 392 0.97068E-03 2.71284 50 8 400 0.61700E-03 2.71777 51 8 408 0.42550E-03 2.72118 52 8 416 0.35572E-03 2.72402 53 8 424 0.29516E-03 2.72639 54 8 432 0.33947E-03 2.72910 55 8 440 0.36190E-03 2.73200 56 8 448 0.44612E-03 2.73556 57 8 456 0.67686E-03 2.74098 58 8 464 0.10761E-02 2.74959 59 8 472 0.17109E-02 2.76328 60 8 480 0.27201E-02 2.78504 61 8 488 0.43245E-02 2.81963 62 8 496 0.68754E-02 2.87464 63 8 504 0.10931E-01 2.96208 64 8 512 0.17379E-01 3.10111 65 8 520 0.20431E-01 3.26456 66 8 528 0.20912E-01 3.43186 67 8 536 0.23140E-01 3.61698 68 8 544 0.25204E-01 3.81862 69 8 552 0.27131E-01 4.03567 70 8 560 0.28943E-01 4.26721 71 8 568 0.30654E-01 4.51244 72 8 576 0.32277E-01 4.77066 73 8 584 0.33820E-01 5.04121 74 8 592 0.35289E-01 5.32353 75 8 600 0.36691E-01 5.61706 76 8 608 0.38030E-01 5.92130 77 8 616 0.39309E-01 6.23578 78 8 624 0.40533E-01 6.56004 79 8 632 0.41702E-01 6.89366 80 8 640 0.42822E-01 7.23623 81 8 648 0.43893E-01 7.58737 82 8 656 0.44918E-01 7.94672 83 8 664 0.45900E-01 8.31392 84 8 672 0.46840E-01 8.68864 85 8 680 0.47741E-01 9.07057 86 8 688 0.48604E-01 9.45940 87 8 696 0.49431E-01 9.85485 88 8 704 0.50224E-01 10.25664 89 8 712 0.50984E-01 10.66451 90 8 720 0.51714E-01 11.07822 91 8 728 0.52413E-01 11.49753 92 8 736 0.53085E-01 11.92221 93 8 744 0.53730E-01 12.35205 94 8 752 0.54350E-01 12.78685 95 8 760 0.54945E-01 13.22641 96 8 768 0.55517E-01 13.67055 97 8 776 0.56068E-01 14.11909 98 8 784 0.56597E-01 14.57187 99 8 792 0.46280E-02 14.60889 Time Now = 1.9591 Delta time = 0.3504 End GenGrid ---------------------------------------------------------------------- AngGCt - generate angular functions ---------------------------------------------------------------------- Maximum scattering l (lmax) = 25 Maximum scattering m (mmaxs) = 25 Maximum numerical integration l (lmaxi) = 50 Maximum numerical integration m (mmaxi) = 50 Maximum l to include in the asymptotic region (lmasym) = 20 Parameter used to determine the cutoff points (PCutRd) = 0.10000000E-07 au Maximum E used to determine grid (in eV) = 60.00000 Print flag (iprnfg) = 0 lmasymtyts = 20 Actual value of lmasym found = 20 Number of regions of the same l expansion (NAngReg) = 6 Angular regions 1 L = 2 from ( 1) 0.00485 to ( 7) 0.03395 2 L = 7 from ( 8) 0.03879 to ( 15) 0.08586 3 L = 11 from ( 16) 0.09259 to ( 23) 0.16805 4 L = 20 from ( 24) 0.17883 to ( 71) 0.89328 5 L = 25 from ( 72) 0.90559 to ( 552) 4.03567 6 L = 20 from ( 553) 4.06461 to ( 792) 14.60889 There are 2 angular regions for computing spherical harmonics 1 lval = 20 2 lval = 25 Maximum number of processors is 98 Last grid points by processor WorkExp = 1.500 Proc id = -1 Last grid point = 1 Proc id = 0 Last grid point = 72 Proc id = 1 Last grid point = 104 Proc id = 2 Last grid point = 144 Proc id = 3 Last grid point = 176 Proc id = 4 Last grid point = 208 Proc id = 5 Last grid point = 248 Proc id = 6 Last grid point = 280 Proc id = 7 Last grid point = 312 Proc id = 8 Last grid point = 352 Proc id = 9 Last grid point = 384 Proc id = 10 Last grid point = 416 Proc id = 11 Last grid point = 448 Proc id = 12 Last grid point = 488 Proc id = 13 Last grid point = 520 Proc id = 14 Last grid point = 552 Proc id = 15 Last grid point = 600 Proc id = 16 Last grid point = 648 Proc id = 17 Last grid point = 696 Proc id = 18 Last grid point = 744 Proc id = 19 Last grid point = 792 Time Now = 2.2423 Delta time = 0.2832 End AngGCt ---------------------------------------------------------------------- RotOrb - Determine rotation of degenerate orbitals ---------------------------------------------------------------------- R of maximum density 1 Orig 1 Eng = -26.334500 EP 1 at max irg = 424 r = 2.72639 2 Orig 2 Eng = -26.334500 EP 2 at max irg = 424 r = 2.72639 3 Orig 3 Eng = -26.334500 A1P 1 at max irg = 424 r = 2.72639 4 Orig 4 Eng = -11.362300 A1P 1 at max irg = 168 r = 1.38620 5 Orig 5 Eng = -11.362300 EP 1 at max irg = 168 r = 1.38620 6 Orig 6 Eng = -11.362300 EP 2 at max irg = 168 r = 1.38620 7 Orig 7 Eng = -11.260300 EP 1 at max irg = 168 r = 1.38620 8 Orig 8 Eng = -11.260300 EP 2 at max irg = 168 r = 1.38620 9 Orig 9 Eng = -11.260300 A1P 1 at max irg = 168 r = 1.38620 10 Orig 10 Eng = -1.654400 A1P 1 at max irg = 416 r = 2.72402 11 Orig 11 Eng = -1.653700 EP 1 at max irg = 424 r = 2.72639 12 Orig 12 Eng = -1.653700 EP 2 at max irg = 424 r = 2.72639 13 Orig 13 Eng = -1.195000 A1P 1 at max irg = 88 r = 1.09362 14 Orig 14 Eng = -1.056200 EP 1 at max irg = 176 r = 1.39027 15 Orig 15 Eng = -1.056200 EP 2 at max irg = 176 r = 1.39027 16 Orig 16 Eng = -0.891800 EP 1 at max irg = 240 r = 1.60857 17 Orig 17 Eng = -0.891800 EP 2 at max irg = 240 r = 1.60857 18 Orig 18 Eng = -0.807500 A1P 1 at max irg = 504 r = 2.96208 19 Orig 19 Eng = -0.778800 A2P 1 at max irg = 440 r = 2.73200 20 Orig 20 Eng = -0.729600 EP 1 at max irg = 504 r = 2.96208 21 Orig 21 Eng = -0.729600 EP 2 at max irg = 504 r = 2.96208 22 Orig 22 Eng = -0.726600 A2PP 1 at max irg = 448 r = 2.73556 23 Orig 23 Eng = -0.715300 EPP 1 at max irg = 448 r = 2.73556 24 Orig 24 Eng = -0.715300 EPP 2 at max irg = 448 r = 2.73556 25 Orig 25 Eng = -0.713200 A1P 1 at max irg = 272 r = 2.17459 26 Orig 26 Eng = -0.671300 EP 1 at max irg = 448 r = 2.73556 27 Orig 27 Eng = -0.671300 EP 2 at max irg = 448 r = 2.73556 28 Orig 28 Eng = -0.592000 A2P 1 at max irg = 464 r = 2.74959 29 Orig 29 Eng = -0.566100 EP 1 at max irg = 104 r = 1.26729 30 Orig 30 Eng = -0.566100 EP 2 at max irg = 104 r = 1.26729 31 Orig 31 Eng = -0.525900 A2PP 1 at max irg = 216 r = 1.44153 32 Orig 32 Eng = -0.367000 EPP 1 at max irg = 224 r = 1.47417 33 Orig 33 Eng = -0.367000 EPP 2 at max irg = 224 r = 1.47417 Rotation coefficients for orbital 1 grp = 1 EP 1 1 1.0000000000 2 -0.0000000000 Rotation coefficients for orbital 2 grp = 1 EP 2 1 -0.0000000000 2 -1.0000000000 Rotation coefficients for orbital 3 grp = 2 A1P 1 1 1.0000000000 Rotation coefficients for orbital 4 grp = 3 A1P 1 1 1.0000000000 Rotation coefficients for orbital 5 grp = 4 EP 1 1 1.0000000000 2 0.0000000000 Rotation coefficients for orbital 6 grp = 4 EP 2 1 0.0000000000 2 -1.0000000000 Rotation coefficients for orbital 7 grp = 5 EP 1 1 -0.0000000000 2 1.0000000000 Rotation coefficients for orbital 8 grp = 5 EP 2 1 1.0000000000 2 0.0000000000 Rotation coefficients for orbital 9 grp = 6 A1P 1 1 1.0000000000 Rotation coefficients for orbital 10 grp = 7 A1P 1 1 1.0000000000 Rotation coefficients for orbital 11 grp = 8 EP 1 1 1.0000000000 2 -0.0000000000 Rotation coefficients for orbital 12 grp = 8 EP 2 1 -0.0000000000 2 -1.0000000000 Rotation coefficients for orbital 13 grp = 9 A1P 1 1 1.0000000000 Rotation coefficients for orbital 14 grp = 10 EP 1 1 -0.0000000000 2 1.0000000000 Rotation coefficients for orbital 15 grp = 10 EP 2 1 1.0000000000 2 0.0000000000 Rotation coefficients for orbital 16 grp = 11 EP 1 1 1.0000000000 2 0.0000000000 Rotation coefficients for orbital 17 grp = 11 EP 2 1 -0.0000000000 2 1.0000000000 Rotation coefficients for orbital 18 grp = 12 A1P 1 1 1.0000000000 Rotation coefficients for orbital 19 grp = 13 A2P 1 1 1.0000000000 Rotation coefficients for orbital 20 grp = 14 EP 1 1 1.0000000000 2 -0.0000000000 Rotation coefficients for orbital 21 grp = 14 EP 2 1 0.0000000000 2 1.0000000000 Rotation coefficients for orbital 22 grp = 15 A2PP 1 1 1.0000000000 Rotation coefficients for orbital 23 grp = 16 EPP 1 1 1.0000000000 2 0.0000000000 Rotation coefficients for orbital 24 grp = 16 EPP 2 1 0.0000000000 2 -1.0000000000 Rotation coefficients for orbital 25 grp = 17 A1P 1 1 1.0000000000 Rotation coefficients for orbital 26 grp = 18 EP 1 1 0.0000000000 2 1.0000000000 Rotation coefficients for orbital 27 grp = 18 EP 2 1 1.0000000000 2 -0.0000000000 Rotation coefficients for orbital 28 grp = 19 A2P 1 1 1.0000000000 Rotation coefficients for orbital 29 grp = 20 EP 1 1 -0.0000000000 2 1.0000000000 Rotation coefficients for orbital 30 grp = 20 EP 2 1 1.0000000000 2 0.0000000000 Rotation coefficients for orbital 31 grp = 21 A2PP 1 1 1.0000000000 Rotation coefficients for orbital 32 grp = 22 EPP 1 1 0.0000000000 2 1.0000000000 Rotation coefficients for orbital 33 grp = 22 EPP 2 1 1.0000000000 2 -0.0000000000 Number of orbital groups and degeneracis are 22 2 1 1 2 2 1 1 2 1 2 2 1 1 2 1 2 1 2 1 2 1 2 Number of orbital groups and number of electrons when fully occupied 22 4 2 2 4 4 2 2 4 2 4 4 2 2 4 2 4 2 4 2 4 2 4 Time Now = 3.8697 Delta time = 1.6273 End RotOrb ---------------------------------------------------------------------- ExpOrb - Single Center Expansion Program ---------------------------------------------------------------------- First orbital group to expand (mofr) = 1 Last orbital group to expand (moto) = 22 Orbital 1 of EP 1 symmetry normalization integral = 0.52427097 Orbital 2 of A1P 1 symmetry normalization integral = 0.52036730 Orbital 3 of A1P 1 symmetry normalization integral = 0.96833695 Orbital 4 of EP 1 symmetry normalization integral = 0.96876586 Orbital 5 of EP 1 symmetry normalization integral = 0.96872047 Orbital 6 of A1P 1 symmetry normalization integral = 0.96840403 Orbital 7 of A1P 1 symmetry normalization integral = 0.95659064 Orbital 8 of EP 1 symmetry normalization integral = 0.95650556 Orbital 9 of A1P 1 symmetry normalization integral = 0.99618604 Orbital 10 of EP 1 symmetry normalization integral = 0.99624353 Orbital 11 of EP 1 symmetry normalization integral = 0.99451571 Orbital 12 of A1P 1 symmetry normalization integral = 0.99275449 Orbital 13 of A2P 1 symmetry normalization integral = 0.98772553 Orbital 14 of EP 1 symmetry normalization integral = 0.99013675 Orbital 15 of A2PP 1 symmetry normalization integral = 0.98054147 Orbital 16 of EPP 1 symmetry normalization integral = 0.97771981 Orbital 17 of A1P 1 symmetry normalization integral = 0.99931990 Orbital 18 of EP 1 symmetry normalization integral = 0.98420433 Orbital 19 of A2P 1 symmetry normalization integral = 0.98655975 Orbital 20 of EP 1 symmetry normalization integral = 0.99773172 Orbital 21 of A2PP 1 symmetry normalization integral = 0.99481653 Orbital 22 of EPP 1 symmetry normalization integral = 0.99771892 Time Now = 10.2322 Delta time = 6.3625 End ExpOrb + Command GetPot + ---------------------------------------------------------------------- Den - Electron density construction program ---------------------------------------------------------------------- Total density = 66.00000000 Time Now = 10.2605 Delta time = 0.0283 End Den ---------------------------------------------------------------------- StPot - Compute the static potential from the density ---------------------------------------------------------------------- vasymp = 0.66000000E+02 facnorm = 0.10000000E+01 Time Now = 10.3908 Delta time = 0.1303 Electronic part Time Now = 10.5100 Delta time = 0.1192 End StPot ---------------------------------------------------------------------- vcppol - VCP polarization potential program ---------------------------------------------------------------------- Time Now = 10.5351 Delta time = 0.0250 End VcpPol + Command Scat + ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.95000000E+01 eV Do E = 0.30000000E+02 eV ( 0.11024798E+01 AU) Time Now = 10.5545 Delta time = 0.0195 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = A1PP 1 Form of the Green's operator used (iGrnType) = 0 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 10 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 53 Number of partial waves (np) = 35 Number of asymptotic solutions on the right (NAsymR) = 7 Number of asymptotic solutions on the left (NAsymL) = 7 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 7 Maximum in the asymptotic region (lpasym) = 20 Number of partial waves in the asymptotic region (npasym) = 30 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 441 Found polarization potential Maximum l used in usual function (lmax) = 25 Maximum m used in usual function (LMax) = 25 Maxamum l used in expanding static potential (lpotct) = 50 Maximum l used in exapnding the exchange potential (lmaxab) = 50 Higest l included in the expansion of the wave function (lnp) = 25 Higest l included in the K matrix (lna) = 10 Highest l used at large r (lpasym) = 20 Higest l used in the asymptotic potential (lpzb) = 40 Maximum L used in the homogeneous solution (LMaxHomo) = 20 Number of partial waves in the homogeneous solution (npHomo) = 30 Time Now = 10.5758 Delta time = 0.0213 Energy independent setup Compute solution for E = 30.0000000000 eV Found fege potential Charge on the molecule (zz) = 0.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.52180482E-14 Asymp Coef = -0.64673769E-08 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = 0.15959456E-15 Asymp Moment = -0.15366079E-13 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.30337791E-03 Asymp Moment = 0.71120542E+00 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = -0.17515532E-03 Asymp Moment = 0.41061464E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.11042724E+03 -0.20000000E+01 stpote = 0.44007877E-17 i = 2 exps = -0.11042724E+03 -0.20000000E+01 stpote = 0.43911885E-17 i = 3 exps = -0.11042724E+03 -0.20000000E+01 stpote = 0.43720968E-17 i = 4 exps = -0.11042724E+03 -0.20000000E+01 stpote = 0.43437202E-17 For potential 3 i = 1 exps = -0.91206185E+00 -0.17468816E-01 stpote = -0.18197527E-07 i = 2 exps = -0.91203873E+00 -0.17469347E-01 stpote = -0.18206020E-07 i = 3 exps = -0.91199344E+00 -0.17470389E-01 stpote = -0.18222678E-07 i = 4 exps = -0.91192787E+00 -0.17471903E-01 stpote = -0.18246857E-07 Number of asymptotic regions = 75 Final point in integration = 0.14713483E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 25.4536 Delta time = 14.8778 End SolveHomo REAL PART - Final K matrix ROW 1 0.41959518E+01-0.44934244E+00-0.13723456E+00-0.47418406E-01 0.57581765E-01 -0.39213296E-01 0.17433430E-01 ROW 2 -0.44934244E+00 0.35423687E+00-0.10617675E+00-0.75687510E-01 0.37063051E-01 -0.22262904E-01 0.88957023E-02 ROW 3 -0.13723456E+00-0.10617675E+00 0.49803470E+00 0.69525768E-01-0.11409156E+00 0.45442490E-01-0.17227600E-01 ROW 4 -0.47418406E-01-0.75687510E-01 0.69525768E-01 0.12153767E+00-0.27772382E-01 0.24726583E-01-0.26605283E-01 ROW 5 0.57581765E-01 0.37063051E-01-0.11409156E+00-0.27772382E-01 0.13394023E+00 -0.21904100E-01 0.97527850E-02 ROW 6 -0.39213296E-01-0.22262904E-01 0.45442490E-01 0.24726583E-01-0.21904100E-01 0.12461490E+00-0.91042340E-02 ROW 7 0.17433430E-01 0.88957023E-02-0.17227600E-01-0.26605283E-01 0.97527850E-02 -0.91042340E-02 0.50516175E-01 eigenphases 0.4034285E-01 0.9065352E-01 0.9741805E-01 0.1255203E+00 0.2509110E+00 0.5505030E+00 0.1339891E+01 eigenphase sum 0.249524E+01 scattering length= 0.50809 eps+pi 0.563683E+01 eps+2*pi 0.877843E+01 MaxIter = 7 c.s. = 2.10322583 rmsk= 0.00000000 Abs eps 0.23667092E-05 Rel eps 0.17984647E-07 Time Now = 99.2790 Delta time = 73.8254 End ScatStab Time Now = 99.2796 Delta time = 0.0006 Finalize