!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Tue Jun 16 11:30:10 2026. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file alanine-cpp.inp... * Info * @jobs * Info * task: response * Info * @end * Info * @method_settings * Info * xcfun: cam-b3lyp * Info * basis: def2-svp * Info * @end * Info * @response * Info * property: ecd (cpp) * Info * frequencies: 0.20-0.35 (0.0025) * Info * damping: 0.0045563 * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z O 1.454000000000 -1.046300000000 -0.260000000000 O 1.249700000000 1.118200000000 0.400500000000 N -1.412800000000 1.150100000000 -0.173400000000 C -0.709300000000 -0.111500000000 -0.395100000000 C -1.329100000000 -1.203800000000 0.466000000000 C 0.747500000000 0.093300000000 -0.038000000000 H -0.777200000000 -0.369800000000 -1.456900000000 H -2.399700000000 -1.308900000000 0.258300000000 H -0.859000000000 -2.173600000000 0.269500000000 H -1.207100000000 -0.993000000000 1.534900000000 H -0.975000000000 1.892300000000 -0.717500000000 H -1.341800000000 1.425100000000 0.805500000000 H 2.401500000000 -0.939500000000 -0.029400000000 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 13 Number of alpha electrons : 24 Number of beta electrons : 24 * Info * Reading basis set from file: /home/linares/miniconda3/envs/vlxsrc/lib/python3.13/site-packages/veloxchem/basis/DEF2-SVP Molecular Basis (Atomic Basis) ================================ Basis: DEF2-SVP Atom Contracted GTOs Primitive GTOs O (3S,2P,1D) (7S,4P,1D) N (3S,2P,1D) (7S,4P,1D) C (3S,2P,1D) (7S,4P,1D) H (2S,1P) (4S,1P) Contracted Basis Functions : 119 Primitive Basis Functions : 193 Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Kohn-Sham Initial Guess Model : Superposition of Atomic Densities Convergence Accelerator : Two Level Direct Inversion of Iterative Subspace Max. Number of Iterations : 50 Max. Number of Error Vectors : 10 Convergence Threshold : 1.0e-06 ERI Screening Threshold : 1.0e-12 Linear Dependence Threshold : 1.0e-06 Exchange-Correlation Functional : CAM-B3LYP Molecular Grid Level : 4 * Info * Nuclear repulsion energy: 249.6976169002 a.u. * Info * Using the CAM-B3LYP functional. T. Yanai, D. P. Tew, and N. C. Handy., Chem. Phys. Lett. 393, 51 (2004) * Info * Using the Libxc library (v7.0.0). S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) * Info * Using the following algorithm for XC numerical integration. J. Kussmann, H. Laqua and C. Ochsenfeld, J. Chem. Theory Comput. 2021, 17, 1512-1521 * Info * Molecular grid with 176425 points generated in 0.10 sec. * Info * Overlap matrix computed in 0.00 sec. * Info * Kinetic energy matrix computed in 0.00 sec. * Info * Nuclear potential matrix computed in 0.00 sec. * Info * Orthogonalization matrix computed in 0.00 sec. * Info * Starting Reduced Basis SCF calculation... * Info * ...done. SCF energy in reduced basis set: -321.446718411529 a.u. Time: 0.23 sec. * Info * Overlap matrix computed in 0.00 sec. * Info * Kinetic energy matrix computed in 0.00 sec. * Info * Nuclear potential matrix computed in 0.00 sec. * Info * Orthogonalization matrix computed in 0.00 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -323.349201776253 0.0000000000 0.37713802 0.02587604 0.00000000 2 -323.357339882426 -0.0081381062 0.26733595 0.01415404 0.22903416 3 -323.363741498068 -0.0064016156 0.09636886 0.00653746 0.09887562 4 -323.364536071908 -0.0007945738 0.02171320 0.00114730 0.03171999 5 -323.364579140498 -0.0000430686 0.00670046 0.00043388 0.00873684 6 -323.364583616165 -0.0000044757 0.00190709 0.00011058 0.00256802 7 -323.364584098697 -0.0000004825 0.00029242 0.00001487 0.00109467 8 -323.364584120020 -0.0000000213 0.00016375 0.00000736 0.00029076 9 -323.364584124119 -0.0000000041 0.00003515 0.00000127 0.00010119 10 -323.364584124324 -0.0000000002 0.00001073 0.00000042 0.00002641 11 -323.364584124337 -0.0000000000 0.00000467 0.00000017 0.00000586 12 -323.364584124340 -0.0000000000 0.00000073 0.00000003 0.00000245 * Info * Checkpoint written to file: alanine-cpp_scf.h5 * Info * SCF results written to file: alanine-cpp.h5 *** SCF converged in 12 iterations. Time: 4.68 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -323.3645841243 a.u. Electronic Energy : -573.0622010245 a.u. Nuclear Repulsion Energy : 249.6976169002 a.u. ------------------------------------ Gradient Norm : 0.0000007264 a.u. Ground State Information ------------------------ Charge of Molecule : 0.0 Multiplicity (2S+1) : 1 Magnetic Quantum Number (M_S) : 0.0 Spin Restricted Orbitals ------------------------ Molecular Orbital No. 20: -------------------------- Occupation: 2.000 Energy: -0.43746 a.u. ( 3 N 1p-1: 0.25) ( 4 C 1p-1: 0.27) ( 5 C 1p-1: -0.37) ( 5 C 2p-1: -0.15) ( 9 H 1s : 0.31) ( 11 H 1s : -0.18) Molecular Orbital No. 21: -------------------------- Occupation: 2.000 Energy: -0.42824 a.u. ( 4 C 1p0 : 0.33) ( 5 C 1p0 : -0.30) ( 7 H 1s : -0.29) ( 10 H 1s : -0.25) Molecular Orbital No. 22: -------------------------- Occupation: 2.000 Energy: -0.38978 a.u. ( 1 O 1p0 : 0.42) ( 1 O 2p0 : 0.33) ( 2 O 1p0 : -0.41) ( 2 O 2p0 : -0.29) Molecular Orbital No. 23: -------------------------- Occupation: 2.000 Energy: -0.34770 a.u. ( 1 O 1p-1: -0.23) ( 1 O 2p-1: -0.18) ( 2 O 1p+1: 0.51) ( 2 O 1p-1: -0.25) ( 2 O 2p+1: 0.36) ( 2 O 2p-1: -0.17) ( 4 C 3s : 0.27) ( 4 C 1p+1: 0.17) ( 4 C 2p+1: 0.16) Molecular Orbital No. 24: -------------------------- Occupation: 2.000 Energy: -0.30509 a.u. ( 3 N 2s : 0.17) ( 3 N 3s : 0.20) ( 3 N 1p+1: 0.52) ( 3 N 2p+1: -0.43) ( 6 C 1p+1: -0.17) Molecular Orbital No. 25: -------------------------- Occupation: 0.000 Energy: 0.05252 a.u. ( 1 O 1p0 : 0.21) ( 1 O 2p0 : 0.22) ( 2 O 1p0 : 0.35) ( 2 O 2p0 : 0.36) ( 4 C 2p+1: 0.16) ( 4 C 2p0 : -0.31) ( 5 C 3s : 0.75) ( 5 C 2p-1: 0.21) ( 6 C 1p-1: 0.17) ( 6 C 1p0 : -0.50) ( 6 C 2p0 : -0.44) ( 7 H 2s : -0.47) ( 8 H 2s : -0.36) ( 10 H 2s : -0.23) Molecular Orbital No. 26: -------------------------- Occupation: 0.000 Energy: 0.09139 a.u. ( 1 O 2s : 0.17) ( 1 O 3s : 0.66) ( 1 O 1p+1: 0.21) ( 1 O 2p+1: 0.33) ( 2 O 3s : 0.16) ( 3 N 2p-1: 0.19) ( 4 C 3s : 1.14) ( 4 C 2p+1: 0.18) ( 5 C 3s : 0.55) ( 5 C 2p-1: -0.29) ( 6 C 3s : -0.53) ( 6 C 2p+1: 0.29) ( 7 H 2s : -0.41) ( 8 H 2s : -0.23) ( 9 H 2s : -0.49) ( 10 H 2s : -0.35) ( 11 H 2s : -0.25) ( 12 H 2s : -0.21) ( 13 H 2s : -1.20) Molecular Orbital No. 27: -------------------------- Occupation: 0.000 Energy: 0.11254 a.u. ( 1 O 3s : -0.16) ( 1 O 2p+1: -0.22) ( 2 O 3s : 0.17) ( 3 N 3s : 1.09) ( 3 N 2p+1: 0.20) ( 3 N 2p-1: 0.17) ( 4 C 3s : 0.48) ( 4 C 2p-1: -0.38) ( 4 C 2p0 : -0.35) ( 5 C 3s : 0.88) ( 5 C 2p-1: -0.18) ( 5 C 2p0 : 0.30) ( 6 C 3s : -0.40) ( 6 C 2p+1: -0.22) ( 7 H 2s : -0.67) ( 8 H 2s : -0.38) ( 9 H 2s : -0.50) ( 10 H 2s : -0.54) ( 11 H 2s : -0.72) ( 12 H 2s : -0.62) ( 13 H 2s : 0.71) Molecular Orbital No. 28: -------------------------- Occupation: 0.000 Energy: 0.13704 a.u. ( 3 N 2p0 : 0.26) ( 4 C 3s : -1.40) ( 4 C 1p0 : 0.17) ( 4 C 2p-1: 0.33) ( 4 C 2p0 : 0.51) ( 5 C 3s : 1.56) ( 5 C 1p0 : 0.17) ( 5 C 2p-1: 0.20) ( 5 C 2p0 : 0.37) ( 7 H 2s : 1.47) ( 8 H 2s : -0.34) ( 10 H 2s : -1.33) ( 11 H 2s : 0.47) ( 12 H 2s : -0.62) Molecular Orbital No. 29: -------------------------- Occupation: 0.000 Energy: 0.14901 a.u. ( 3 N 3s : -1.08) ( 3 N 2p+1: -0.18) ( 3 N 2p-1: -0.16) ( 4 C 3s : 0.17) ( 4 C 2p-1: 0.27) ( 4 C 2p0 : -0.42) ( 5 C 3s : 2.09) ( 5 C 2p-1: -0.26) ( 7 H 2s : -0.66) ( 8 H 2s : -1.08) ( 9 H 2s : -0.99) ( 10 H 2s : -0.61) ( 11 H 2s : 0.68) ( 12 H 2s : 0.74) ( 13 H 2s : 0.24) Ground State Dipole Moment ---------------------------- X : 0.324034 a.u. 0.823613 Debye Y : -0.550144 a.u. -1.398326 Debye Z : -0.060688 a.u. -0.154254 Debye Total : 0.641357 a.u. 1.630168 Debye Complex Response Solver Setup =============================== Number of Frequencies : 61 Max. Number of Iterations : 150 Convergence Threshold : 1.0e-04 ERI Screening Threshold : 1.0e-12 Exchange-Correlation Functional : CAM-B3LYP Molecular Grid Level : 4 * Info * Using the CAM-B3LYP functional. T. Yanai, D. P. Tew, and N. C. Handy., Chem. Phys. Lett. 393, 51 (2004) * Info * Using the Libxc library (v7.0.0). S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) * Info * Using the following algorithm for XC numerical integration. J. Kussmann, H. Laqua and C. Ochsenfeld, J. Chem. Theory Comput. 2021, 17, 1512-1521 * Info * Molecular grid with 176425 points generated in 0.09 sec. * Info * Processing 15 Fock builds... * Info * 15 gerade trial vectors in reduced space * Info * 14 ungerade trial vectors in reduced space * Info * 18.89 MB of memory used for subspace procedure on the master node * Info * 107.96 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 4.19e-01 and 1.24e-01 Operator: linear momentum (xyz) <>_0.2000 : 34.71416634 0.11038288j Residual Norm: 0.18615226 <>_0.2025 : 34.77545960 0.11356965j Residual Norm: 0.18683015 <>_0.2050 : 34.83851994 0.11700763j Residual Norm: 0.18748157 <>_0.2075 : 34.90347120 0.12079015j Residual Norm: 0.18809050 <>_0.2100 : 34.97046085 0.12508530j Residual Norm: 0.18862884 <>_0.2125 : 35.03964315 0.13022147j Residual Norm: 0.18904393 <>_0.2150 : 35.11105718 0.13688233j Residual Norm: 0.18923342 <>_0.2175 : 35.18399680 0.14642702j Residual Norm: 0.18901979 <>_0.2200 : 35.25471341 0.15995867j Residual Norm: 0.18835673 <>_0.2225 : 35.31759476 0.17001615j Residual Norm: 0.18841031 <>_0.2250 : 35.38471228 0.16722886j Residual Norm: 0.19021550 <>_0.2275 : 35.46404900 0.16387165j Residual Norm: 0.19198604 <>_0.2300 : 35.54887800 0.16510111j Residual Norm: 0.19310375 <>_0.2325 : 35.63563973 0.16881843j Residual Norm: 0.19414268 <>_0.2350 : 35.72515091 0.17255342j Residual Norm: 0.19541737 <>_0.2375 : 35.81891613 0.17709380j Residual Norm: 0.19639867 <>_0.2400 : 35.91657744 0.18304484j Residual Norm: 0.19704836 <>_0.2425 : 36.01814266 0.19024754j Residual Norm: 0.19749919 <>_0.2450 : 36.12400955 0.19864031j Residual Norm: 0.19780415 <>_0.2475 : 36.23473250 0.20832404j Residual Norm: 0.19796889 <>_0.2500 : 36.35098803 0.21953310j Residual Norm: 0.19797665 <>_0.2525 : 36.47360537 0.23264384j Residual Norm: 0.19779579 <>_0.2550 : 36.60362469 0.24822251j Residual Norm: 0.19738030 <>_0.2575 : 36.74238309 0.26712228j Residual Norm: 0.19666662 <>_0.2600 : 36.89163988 0.29066177j Residual Norm: 0.19556788 <>_0.2625 : 37.05375860 0.32095829j Residual Norm: 0.19396559 <>_0.2650 : 37.23196036 0.36157777j Residual Norm: 0.19169919 <>_0.2675 : 37.43061526 0.41887606j Residual Norm: 0.18855704 <>_0.2700 : 37.65527621 0.50493943j Residual Norm: 0.18428164 <>_0.2725 : 37.91087573 0.64435391j Residual Norm: 0.17862891 <>_0.2750 : 38.19027535 0.88941009j Residual Norm: 0.17157876 <>_0.2775 : 38.41756976 1.34034713j Residual Norm: 0.16384904 <>_0.2800 : 38.26981383 2.02715556j Residual Norm: 0.15759573 <>_0.2825 : 37.46614764 2.27513595j Residual Norm: 0.15600471 <>_0.2850 : 37.01154183 1.69047545j Residual Norm: 0.16034792 <>_0.2875 : 37.17530728 1.16249892j Residual Norm: 0.16807610 <>_0.2900 : 37.51733048 0.89130719j Residual Norm: 0.17559201 <>_0.2925 : 37.88171661 0.77096696j Residual Norm: 0.18095965 <>_0.2950 : 38.24679422 0.73239651j Residual Norm: 0.18377914 <>_0.2975 : 38.62007827 0.74602457j Residual Norm: 0.18425312 <>_0.3000 : 39.01489947 0.80284656j Residual Norm: 0.18265813 <>_0.3025 : 39.44699953 0.90666240j Residual Norm: 0.17918356 <>_0.3050 : 39.93535439 1.07399436j Residual Norm: 0.17392967 <>_0.3075 : 40.50348288 1.34105089j Residual Norm: 0.16696672 <>_0.3100 : 41.17754089 1.78277448j Residual Norm: 0.15843671 <>_0.3125 : 41.96559768 2.55858723j Residual Norm: 0.14871267 <>_0.3150 : 42.74298909 4.00540296j Residual Norm: 0.13863337 <>_0.3175 : 42.75273823 6.61732758j Residual Norm: 0.12977219 <>_0.3200 : 39.94731957 9.40230127j Residual Norm: 0.12449946 <>_0.3225 : 35.72263836 8.28221698j Residual Norm: 0.12532602 <>_0.3250 : 34.61120840 5.24507648j Residual Norm: 0.13344171 <>_0.3275 : 35.23295889 3.30855502j Residual Norm: 0.14783573 <>_0.3300 : 36.13577786 2.30619346j Residual Norm: 0.16612741 <>_0.3325 : 36.98480112 1.78537626j Residual Norm: 0.18595902 <>_0.3350 : 37.75224181 1.51439016j Residual Norm: 0.20570386 <>_0.3375 : 38.46572403 1.38844283j Residual Norm: 0.22451832 <>_0.3400 : 39.15827953 1.36224278j Residual Norm: 0.24213782 <>_0.3425 : 39.86143374 1.42204265j Residual Norm: 0.25864675 <>_0.3450 : 40.60659499 1.57760066j Residual Norm: 0.27429426 <>_0.3475 : 41.42653806 1.86746860j Residual Norm: 0.28935023 <>_0.3500 : 42.34917066 2.38186001j Residual Norm: 0.30395842 <>_0.2000 : 35.72056827 0.09488228j Residual Norm: 0.21594871 <>_0.2025 : 35.77313722 0.09735585j Residual Norm: 0.21772242 <>_0.2050 : 35.82705681 0.10013519j Residual Norm: 0.21944670 <>_0.2075 : 35.88246255 0.10339054j Residual Norm: 0.22107804 <>_0.2100 : 35.93952670 0.10744169j Residual Norm: 0.22253406 <>_0.2125 : 35.99842235 0.11293161j Residual Norm: 0.22364984 <>_0.2150 : 36.05907248 0.12122311j Residual Norm: 0.22408372 <>_0.2175 : 36.11986275 0.13505022j Residual Norm: 0.22318979 <>_0.2200 : 36.17295333 0.15661554j Residual Norm: 0.22053951 <>_0.2225 : 36.20668065 0.17063973j Residual Norm: 0.21936297 <>_0.2250 : 36.24542683 0.15792265j Residual Norm: 0.22397424 <>_0.2275 : 36.30523931 0.14336457j Residual Norm: 0.22983054 <>_0.2300 : 36.37227780 0.13732998j Residual Norm: 0.23391711 <>_0.2325 : 36.43928591 0.13577775j Residual Norm: 0.23676058 <>_0.2350 : 36.50698417 0.13418775j Residual Norm: 0.23990314 <>_0.2375 : 36.57738025 0.13341966j Residual Norm: 0.24316575 <>_0.2400 : 36.64953582 0.13415996j Residual Norm: 0.24606988 <>_0.2425 : 36.72300644 0.13592092j Residual Norm: 0.24867828 <>_0.2450 : 36.79785319 0.13834440j Residual Norm: 0.25109760 <>_0.2475 : 36.87424910 0.14126738j Residual Norm: 0.25338643 <>_0.2500 : 36.95238710 0.14463628j Residual Norm: 0.25556893 <>_0.2525 : 37.03247323 0.14846454j Residual Norm: 0.25764698 <>_0.2550 : 37.11473861 0.15282098j Residual Norm: 0.25960454 <>_0.2575 : 37.19945785 0.15783763j Residual Norm: 0.26140630 <>_0.2600 : 37.28697396 0.16373715j Residual Norm: 0.26299099 <>_0.2625 : 37.37773273 0.17089066j Residual Norm: 0.26425713 <>_0.2650 : 37.47232946 0.17993444j Residual Norm: 0.26503596 <>_0.2675 : 37.57156195 0.19201318j Residual Norm: 0.26504034 <>_0.2700 : 37.67643601 0.20931516j Residual Norm: 0.26376947 <>_0.2725 : 37.78783527 0.23630590j Residual Norm: 0.26034547 <>_0.2750 : 37.90443032 0.28250036j Residual Norm: 0.25334418 <>_0.2775 : 38.01233303 0.36615409j Residual Norm: 0.24132410 <>_0.2800 : 38.05257059 0.49269784j Residual Norm: 0.22695902 <>_0.2825 : 37.97382516 0.53899305j Residual Norm: 0.22362014 <>_0.2850 : 37.95932201 0.43312405j Residual Norm: 0.23817047 <>_0.2875 : 38.05804046 0.33722929j Residual Norm: 0.25691429 <>_0.2900 : 38.18948539 0.28767141j Residual Norm: 0.27124778 <>_0.2925 : 38.32493576 0.26492059j Residual Norm: 0.28104279 <>_0.2950 : 38.46005040 0.25607089j Residual Norm: 0.28775558 <>_0.2975 : 38.59566070 0.25526305j Residual Norm: 0.29240503 <>_0.3000 : 38.73343991 0.26011654j Residual Norm: 0.29548737 <>_0.3025 : 38.87518441 0.27010121j Residual Norm: 0.29711418 <>_0.3050 : 39.02283510 0.28609764j Residual Norm: 0.29707148 <>_0.3075 : 39.17860676 0.31076511j Residual Norm: 0.29477788 <>_0.3100 : 39.34486222 0.34998386j Residual Norm: 0.28915167 <>_0.3125 : 39.52246508 0.41649139j Residual Norm: 0.27848298 <>_0.3150 : 39.70156604 0.53734426j Residual Norm: 0.26093090 <>_0.3175 : 39.82140177 0.75227013j Residual Norm: 0.23811650 <>_0.3200 : 39.71732035 0.98138830j Residual Norm: 0.22425661 <>_0.3225 : 39.50181209 0.89643190j Residual Norm: 0.23914982 <>_0.3250 : 39.53981427 0.65737980j Residual Norm: 0.27303610 <>_0.3275 : 39.72035835 0.50707736j Residual Norm: 0.30496563 <>_0.3300 : 39.92665777 0.43206617j Residual Norm: 0.32897131 <>_0.3325 : 40.13182193 0.39582104j Residual Norm: 0.34666726 <>_0.3350 : 40.33363164 0.37953639j Residual Norm: 0.36041050 <>_0.3375 : 40.53425828 0.37451606j Residual Norm: 0.37184687 <>_0.3400 : 40.73620150 0.37666022j Residual Norm: 0.38198837 <>_0.3425 : 40.94168022 0.38404330j Residual Norm: 0.39144861 <>_0.3450 : 41.15269184 0.39590450j Residual Norm: 0.40060452 <>_0.3475 : 41.37118050 0.41226407j Residual Norm: 0.40968840 <>_0.3500 : 41.59920828 0.43388275j Residual Norm: 0.41885029 <>_0.2000 : 33.98475807 0.08473998j Residual Norm: 0.15487642 <>_0.2025 : 34.03174014 0.08776868j Residual Norm: 0.15569554 <>_0.2050 : 34.08035707 0.09142244j Residual Norm: 0.15653938 <>_0.2075 : 34.13087983 0.09607523j Residual Norm: 0.15740014 <>_0.2100 : 34.18365936 0.10243156j Residual Norm: 0.15825174 <>_0.2125 : 34.23904708 0.11191060j Residual Norm: 0.15901890 <>_0.2150 : 34.29684076 0.12752312j Residual Norm: 0.15949344 <>_0.2175 : 34.35344112 0.15531223j Residual Norm: 0.15914142 <>_0.2200 : 34.39149522 0.20015411j Residual Norm: 0.15700439 <>_0.2225 : 34.38520007 0.22832242j Residual Norm: 0.15333953 <>_0.2250 : 34.38836375 0.19746633j Residual Norm: 0.15155889 <>_0.2275 : 34.43630310 0.16273007j Residual Norm: 0.15231939 <>_0.2300 : 34.49798421 0.14715528j Residual Norm: 0.15315793 <>_0.2325 : 34.55655165 0.14108826j Residual Norm: 0.15308495 <>_0.2350 : 34.61466543 0.13317523j Residual Norm: 0.15403825 <>_0.2375 : 34.67792304 0.12657194j Residual Norm: 0.15614001 <>_0.2400 : 34.74341152 0.12354135j Residual Norm: 0.15815516 <>_0.2425 : 34.80960798 0.12281666j Residual Norm: 0.15985435 <>_0.2450 : 34.87642032 0.12340118j Residual Norm: 0.16131737 <>_0.2475 : 34.94405408 0.12478867j Residual Norm: 0.16262700 <>_0.2500 : 35.01273217 0.12672758j Residual Norm: 0.16383841 <>_0.2525 : 35.08265323 0.12909218j Residual Norm: 0.16498713 <>_0.2550 : 35.15399621 0.13182555j Residual Norm: 0.16609679 <>_0.2575 : 35.22693201 0.13491581j Residual Norm: 0.16718385 <>_0.2600 : 35.30163561 0.13838982j Residual Norm: 0.16826002 <>_0.2625 : 35.37829878 0.14231981j Residual Norm: 0.16933321 <>_0.2650 : 35.45714440 0.14684672j Residual Norm: 0.17040668 <>_0.2675 : 35.53844128 0.15223428j Residual Norm: 0.17147482 <>_0.2700 : 35.62250744 0.15899170j Residual Norm: 0.17251073 <>_0.2725 : 35.70963542 0.16815839j Residual Norm: 0.17343032 <>_0.2750 : 35.79960987 0.18194513j Residual Norm: 0.17398866 <>_0.2775 : 35.88931464 0.20458812j Residual Norm: 0.17352379 <>_0.2800 : 35.96520690 0.23735818j Residual Norm: 0.17089371 <>_0.2825 : 36.01552372 0.25177474j Residual Norm: 0.16728877 <>_0.2850 : 36.08279091 0.23121420j Residual Norm: 0.16723024 <>_0.2875 : 36.17847791 0.21322157j Residual Norm: 0.16972323 <>_0.2900 : 36.28410375 0.20623728j Residual Norm: 0.17237882 <>_0.2925 : 36.39318409 0.20576966j Residual Norm: 0.17466585 <>_0.2950 : 36.50489344 0.20886213j Residual Norm: 0.17664209 <>_0.2975 : 36.61962193 0.21418937j Residual Norm: 0.17841803 <>_0.3000 : 36.73797471 0.22122784j Residual Norm: 0.18007310 <>_0.3025 : 36.86060695 0.22987032j Residual Norm: 0.18165462 <>_0.3050 : 36.98822996 0.24030513j Residual Norm: 0.18318137 <>_0.3075 : 37.12164561 0.25305769j Residual Norm: 0.18463641 <>_0.3100 : 37.26174245 0.26922153j Residual Norm: 0.18593632 <>_0.3125 : 37.40924663 0.29105516j Residual Norm: 0.18684413 <>_0.3150 : 37.56324338 0.32320914j Residual Norm: 0.18675678 <>_0.3175 : 37.71465138 0.37247404j Residual Norm: 0.18447988 <>_0.3200 : 37.83762358 0.42623287j Residual Norm: 0.18011076 <>_0.3225 : 37.95174246 0.43149724j Residual Norm: 0.17983164 <>_0.3250 : 38.11806685 0.41509997j Residual Norm: 0.18528544 <>_0.3275 : 38.32045062 0.41767183j Residual Norm: 0.19157469 <>_0.3300 : 38.54235502 0.43846776j Residual Norm: 0.19726491 <>_0.3325 : 38.78267070 0.47363398j Residual Norm: 0.20263554 <>_0.3350 : 39.04539101 0.52324751j Residual Norm: 0.20808790 <>_0.3375 : 39.33676216 0.59075861j Residual Norm: 0.21393177 <>_0.3400 : 39.66528915 0.68335520j Residual Norm: 0.22041138 <>_0.3425 : 40.04256001 0.81403262j Residual Norm: 0.22773448 <>_0.3450 : 40.48426848 1.00653268j Residual Norm: 0.23608230 <>_0.3475 : 41.01004635 1.30651439j Residual Norm: 0.24560228 <>_0.3500 : 41.63525244 1.80736676j Residual Norm: 0.25638633 * Info * Processing 19 Fock builds... * Info * 34 gerade trial vectors in reduced space * Info * 32 ungerade trial vectors in reduced space * Info * 20.24 MB of memory used for subspace procedure on the master node * Info * 108.02 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 1.24e-01 and 2.52e-02 Operator: linear momentum (xyz) <>_0.2000 : 34.92895962 0.12436912j Residual Norm: 0.04021383 <>_0.2025 : 34.99787801 0.12915062j Residual Norm: 0.04081323 <>_0.2050 : 35.06908584 0.13506977j Residual Norm: 0.04143852 <>_0.2075 : 35.14233608 0.14312619j Residual Norm: 0.04208795 <>_0.2100 : 35.21559994 0.15482389j Residual Norm: 0.04270807 <>_0.2125 : 35.28298040 0.16757969j Residual Norm: 0.04309534 <>_0.2150 : 35.34807306 0.16931278j Residual Norm: 0.04322601 <>_0.2175 : 35.42483803 0.16526651j Residual Norm: 0.04354720 <>_0.2200 : 35.50971699 0.16488125j Residual Norm: 0.04407567 <>_0.2225 : 35.59842353 0.16800165j Residual Norm: 0.04467324 <>_0.2250 : 35.68991796 0.17363563j Residual Norm: 0.04528121 <>_0.2275 : 35.78342134 0.18138787j Residual Norm: 0.04588517 <>_0.2300 : 35.87795527 0.18921054j Residual Norm: 0.04653910 <>_0.2325 : 35.97680539 0.19487719j Residual Norm: 0.04729438 <>_0.2350 : 36.08225370 0.20133707j Residual Norm: 0.04807296 <>_0.2375 : 36.19331530 0.20989195j Residual Norm: 0.04885626 <>_0.2400 : 36.30995248 0.22046230j Residual Norm: 0.04966490 <>_0.2425 : 36.43284635 0.23315937j Residual Norm: 0.05051862 <>_0.2450 : 36.56301490 0.24842028j Residual Norm: 0.05143663 <>_0.2475 : 36.70179061 0.26703593j Residual Norm: 0.05244139 <>_0.2500 : 36.85092476 0.29029359j Residual Norm: 0.05356186 <>_0.2525 : 37.01276608 0.32029677j Residual Norm: 0.05483647 <>_0.2550 : 37.19051343 0.36061447j Residual Norm: 0.05631607 <>_0.2575 : 37.38850388 0.41763463j Residual Norm: 0.05806542 <>_0.2600 : 37.61222879 0.50354169j Residual Norm: 0.06015870 <>_0.2625 : 37.86644566 0.64318015j Residual Norm: 0.06265761 <>_0.2650 : 38.14332172 0.88942767j Residual Norm: 0.06554989 <>_0.2675 : 38.36403492 1.34289273j Residual Norm: 0.06862730 <>_0.2700 : 38.19953704 2.02568838j Residual Norm: 0.07135686 <>_0.2725 : 37.39058414 2.24722932j Residual Norm: 0.07298690 <>_0.2750 : 36.95358519 1.65535329j Residual Norm: 0.07307813 <>_0.2775 : 37.11958091 1.13421041j Residual Norm: 0.07193792 <>_0.2800 : 37.45400658 0.86544663j Residual Norm: 0.07031167 <>_0.2825 : 37.80702255 0.74287048j Residual Norm: 0.06881394 <>_0.2850 : 38.15771306 0.69835959j Residual Norm: 0.06774361 <>_0.2875 : 38.51273619 0.70209090j Residual Norm: 0.06718802 <>_0.2900 : 38.88386202 0.74362834j Residual Norm: 0.06715388 <>_0.2925 : 39.28457318 0.82377760j Residual Norm: 0.06764288 <>_0.2950 : 39.73069332 0.95327842j Residual Norm: 0.06868467 <>_0.2975 : 40.24173486 1.15684282j Residual Norm: 0.07034883 <>_0.3000 : 40.84080964 1.48525901j Residual Norm: 0.07274546 <>_0.3025 : 41.54490605 2.04476301j Residual Norm: 0.07601400 <>_0.3050 : 42.30586499 3.06051734j Residual Norm: 0.08028817 <>_0.3075 : 42.73729184 4.92084949j Residual Norm: 0.08560642 <>_0.3100 : 41.52709582 7.46052385j Residual Norm: 0.09175671 <>_0.3125 : 38.25570461 8.13895636j Residual Norm: 0.09843755 <>_0.3150 : 36.26745365 6.13750135j Residual Norm: 0.10490217 <>_0.3175 : 36.37919281 4.40842957j Residual Norm: 0.10745900 <>_0.3200 : 36.82797019 3.67840147j Residual Norm: 0.10136485 <>_0.3225 : 37.13572754 3.09472890j Residual Norm: 0.09226745 <>_0.3250 : 37.75854276 2.66548715j Residual Norm: 0.08944425 <>_0.3275 : 38.43119998 2.77206006j Residual Norm: 0.08925694 <>_0.3300 : 38.55613788 3.31149729j Residual Norm: 0.08726111 <>_0.3325 : 37.93285543 3.28017533j Residual Norm: 0.08442367 <>_0.3350 : 37.83674498 2.44924389j Residual Norm: 0.08389311 <>_0.3375 : 38.35851487 1.81383838j Residual Norm: 0.08633936 <>_0.3400 : 39.02360241 1.49001752j Residual Norm: 0.09049111 <>_0.3425 : 39.69404579 1.34628511j Residual Norm: 0.09530143 <>_0.3450 : 40.36031559 1.30670385j Residual Norm: 0.10036946 <>_0.3475 : 41.03936406 1.34032386j Residual Norm: 0.10566822 <>_0.3500 : 41.75342849 1.44086562j Residual Norm: 0.11133931 <>_0.2000 : 36.04672764 0.11686233j Residual Norm: 0.03666344 <>_0.2025 : 36.11126631 0.12153296j Residual Norm: 0.03735534 <>_0.2050 : 36.17782447 0.12777451j Residual Norm: 0.03811680 <>_0.2075 : 36.24593409 0.13709353j Residual Norm: 0.03894980 <>_0.2100 : 36.31240564 0.15176420j Residual Norm: 0.03972875 <>_0.2125 : 36.36815132 0.16784105j Residual Norm: 0.03993363 <>_0.2150 : 36.41852143 0.16692780j Residual Norm: 0.03939698 <>_0.2175 : 36.48462913 0.15701605j Residual Norm: 0.03923351 <>_0.2200 : 36.56089739 0.15252960j Residual Norm: 0.03961762 <>_0.2225 : 36.64057074 0.15339124j Residual Norm: 0.04020673 <>_0.2250 : 36.72154792 0.15845654j Residual Norm: 0.04078912 <>_0.2275 : 36.80106523 0.16736970j Residual Norm: 0.04113592 <>_0.2300 : 36.87542689 0.17437063j Residual Norm: 0.04113013 <>_0.2325 : 36.95321811 0.17286648j Residual Norm: 0.04142078 <>_0.2350 : 37.03993379 0.17115286j Residual Norm: 0.04216014 <>_0.2375 : 37.13132113 0.17252373j Residual Norm: 0.04299805 <>_0.2400 : 37.22559143 0.17600916j Residual Norm: 0.04382565 <>_0.2425 : 37.32264168 0.18087213j Residual Norm: 0.04464054 <>_0.2450 : 37.42278216 0.18684355j Residual Norm: 0.04545778 <>_0.2475 : 37.52644315 0.19392707j Residual Norm: 0.04629411 <>_0.2500 : 37.63414500 0.20232391j Residual Norm: 0.04716811 <>_0.2525 : 37.74653197 0.21245648j Residual Norm: 0.04810379 <>_0.2550 : 37.86443060 0.22508978j Residual Norm: 0.04913669 <>_0.2575 : 37.98891638 0.24161760j Residual Norm: 0.05032432 <>_0.2600 : 38.12132034 0.26470859j Residual Norm: 0.05176509 <>_0.2625 : 38.26281851 0.29980408j Residual Norm: 0.05362907 <>_0.2650 : 38.41184152 0.35847731j Residual Norm: 0.05618606 <>_0.2675 : 38.55130799 0.46273842j Residual Norm: 0.05970422 <>_0.2700 : 38.60943860 0.61743580j Residual Norm: 0.06380668 <>_0.2725 : 38.52972432 0.67159777j Residual Norm: 0.06659215 <>_0.2750 : 38.53456006 0.54823551j Residual Norm: 0.06670608 <>_0.2775 : 38.67464028 0.44064225j Residual Norm: 0.06556409 <>_0.2800 : 38.85513680 0.38849834j Residual Norm: 0.06465388 <>_0.2825 : 39.04345902 0.36851040j Residual Norm: 0.06434645 <>_0.2850 : 39.23517261 0.36562955j Residual Norm: 0.06456770 <>_0.2875 : 39.43181008 0.37303785j Residual Norm: 0.06519363 <>_0.2900 : 39.63590903 0.38789242j Residual Norm: 0.06613778 <>_0.2925 : 39.85018971 0.40930633j Residual Norm: 0.06735402 <>_0.2950 : 40.07758477 0.43757176j Residual Norm: 0.06882785 <>_0.2975 : 40.32145393 0.47397859j Residual Norm: 0.07057083 <>_0.3000 : 40.58585126 0.52103150j Residual Norm: 0.07261928 <>_0.3025 : 40.87574966 0.58314900j Residual Norm: 0.07503095 <>_0.3050 : 41.19674749 0.66815051j Residual Norm: 0.07784299 <>_0.3075 : 41.55224567 0.78895399j Residual Norm: 0.08080659 <>_0.3100 : 41.93874985 0.95638998j Residual Norm: 0.08273255 <>_0.3125 : 42.37511660 1.17427503j Residual Norm: 0.08382711 <>_0.3150 : 42.89148984 1.51828832j Residual Norm: 0.08698991 <>_0.3175 : 43.39565840 2.11423426j Residual Norm: 0.09085135 <>_0.3200 : 43.60818613 2.89518859j Residual Norm: 0.09243714 <>_0.3225 : 43.71206281 3.39335797j Residual Norm: 0.08915901 <>_0.3250 : 44.32200943 4.12386453j Residual Norm: 0.08483818 <>_0.3275 : 44.81026922 6.02248038j Residual Norm: 0.08385062 <>_0.3300 : 43.26696791 8.97467493j Residual Norm: 0.08541113 <>_0.3325 : 38.95437439 9.32654343j Residual Norm: 0.08806711 <>_0.3350 : 36.82831508 6.32801346j Residual Norm: 0.09120243 <>_0.3375 : 37.19115739 3.95478274j Residual Norm: 0.09471450 <>_0.3400 : 38.13465890 2.69786295j Residual Norm: 0.09872767 <>_0.3425 : 39.07576710 2.05689936j Residual Norm: 0.10344423 <>_0.3450 : 39.93674875 1.73566633j Residual Norm: 0.10906189 <>_0.3475 : 40.74160269 1.60212724j Residual Norm: 0.11573126 <>_0.3500 : 41.52901097 1.60615657j Residual Norm: 0.12353710 <>_0.2000 : 34.14144286 0.10278192j Residual Norm: 0.02876173 <>_0.2025 : 34.19737994 0.11194042j Residual Norm: 0.03021994 <>_0.2050 : 34.25628906 0.12654172j Residual Norm: 0.03204777 <>_0.2075 : 34.31628019 0.15206618j Residual Norm: 0.03423887 <>_0.2100 : 34.36547078 0.19679261j Residual Norm: 0.03626760 <>_0.2125 : 34.37034032 0.24618625j Residual Norm: 0.03633243 <>_0.2150 : 34.35023906 0.23271893j Residual Norm: 0.03299560 <>_0.2175 : 34.38223801 0.18546521j Residual Norm: 0.02879245 <>_0.2200 : 34.44559298 0.15688643j Residual Norm: 0.02622170 <>_0.2225 : 34.51535884 0.14591074j Residual Norm: 0.02523129 <>_0.2250 : 34.58446796 0.14680339j Residual Norm: 0.02523054 <>_0.2275 : 34.64681177 0.15704566j Residual Norm: 0.02602392 <>_0.2300 : 34.69476025 0.16393283j Residual Norm: 0.02743165 <>_0.2325 : 34.74592748 0.15345696j Residual Norm: 0.02849570 <>_0.2350 : 34.81150743 0.14239028j Residual Norm: 0.02905170 <>_0.2375 : 34.88258170 0.13729586j Residual Norm: 0.02953560 <>_0.2400 : 34.95521926 0.13598983j Residual Norm: 0.03009425 <>_0.2425 : 35.02886864 0.13674816j Residual Norm: 0.03074210 <>_0.2450 : 35.10372566 0.13875476j Residual Norm: 0.03147513 <>_0.2475 : 35.18010162 0.14165400j Residual Norm: 0.03229451 <>_0.2500 : 35.25831624 0.14532171j Residual Norm: 0.03321035 <>_0.2525 : 35.33869868 0.14978064j Residual Norm: 0.03424373 <>_0.2550 : 35.42161093 0.15519320j Residual Norm: 0.03543092 <>_0.2575 : 35.50747447 0.16192098j Residual Norm: 0.03683221 <>_0.2600 : 35.59677942 0.17069259j Residual Norm: 0.03854830 <>_0.2625 : 35.68997872 0.18300923j Residual Norm: 0.04074713 <>_0.2650 : 35.78678633 0.20206207j Residual Norm: 0.04368303 <>_0.2675 : 35.88269456 0.23391019j Residual Norm: 0.04754581 <>_0.2700 : 35.95827185 0.27994099j Residual Norm: 0.05147261 <>_0.2725 : 35.99829606 0.29897895j Residual Norm: 0.05229987 <>_0.2750 : 36.06382248 0.27010369j Residual Norm: 0.04965270 <>_0.2775 : 36.16904559 0.24631670j Residual Norm: 0.04742241 <>_0.2800 : 36.28847970 0.23870917j Residual Norm: 0.04686416 <>_0.2825 : 36.41378024 0.24127488j Residual Norm: 0.04752557 <>_0.2850 : 36.54448388 0.25044208j Residual Norm: 0.04897314 <>_0.2875 : 36.68202605 0.26518641j Residual Norm: 0.05099711 <>_0.2900 : 36.82850731 0.28607926j Residual Norm: 0.05352597 <>_0.2925 : 36.98664755 0.31513842j Residual Norm: 0.05656081 <>_0.2950 : 37.16003213 0.35642379j Residual Norm: 0.06013707 <>_0.2975 : 37.35337503 0.41770777j Residual Norm: 0.06429166 <>_0.3000 : 37.57218877 0.51441232j Residual Norm: 0.06901249 <>_0.3025 : 37.81892741 0.67881034j Residual Norm: 0.07414227 <>_0.3050 : 38.07137243 0.97899990j Residual Norm: 0.07920930 <>_0.3075 : 38.18683056 1.52033771j Residual Norm: 0.08321804 <>_0.3100 : 37.75237080 2.14580288j Residual Norm: 0.08473638 <>_0.3125 : 36.93535616 2.03211512j Residual Norm: 0.08337537 <>_0.3150 : 36.69878545 1.40903985j Residual Norm: 0.08053558 <>_0.3175 : 36.90057778 0.96891585j Residual Norm: 0.07658973 <>_0.3200 : 37.20188407 0.75062954j Residual Norm: 0.07255345 <>_0.3225 : 37.50485967 0.66306314j Residual Norm: 0.06977498 <>_0.3250 : 37.79341001 0.66532834j Residual Norm: 0.06916578 <>_0.3275 : 38.04467048 0.75983059j Residual Norm: 0.07092475 <>_0.3300 : 38.16233256 0.92795690j Residual Norm: 0.07357747 <>_0.3325 : 38.10993487 0.94720679j Residual Norm: 0.07382989 <>_0.3350 : 38.19034843 0.77129687j Residual Norm: 0.07106775 <>_0.3375 : 38.42503557 0.63933143j Residual Norm: 0.06838036 <>_0.3400 : 38.70204941 0.58119104j Residual Norm: 0.06772731 <>_0.3425 : 38.98947346 0.56791152j Residual Norm: 0.06938344 <>_0.3450 : 39.28638776 0.58410524j Residual Norm: 0.07321736 <>_0.3475 : 39.59895058 0.62642957j Residual Norm: 0.07919954 <>_0.3500 : 39.93553535 0.70053621j Residual Norm: 0.08746701 * Info * Processing 22 Fock builds... * Info * 56 gerade trial vectors in reduced space * Info * 52 ungerade trial vectors in reduced space * Info * 21.78 MB of memory used for subspace procedure on the master node * Info * 107.94 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 1.10e-01 and 5.14e-03 Operator: linear momentum (xyz) <>_0.2000 : 34.94769600 0.12634795j Residual Norm: 0.00631064 <>_0.2025 : 35.01766946 0.13145228j Residual Norm: 0.00648759 <>_0.2050 : 35.08999557 0.13790151j Residual Norm: 0.00670011 <>_0.2075 : 35.16423705 0.14688997j Residual Norm: 0.00696959 <>_0.2100 : 35.23755674 0.15987292j Residual Norm: 0.00729587 <>_0.2125 : 35.30366530 0.17200587j Residual Norm: 0.00751398 <>_0.2150 : 35.37051469 0.17138013j Residual Norm: 0.00743091 <>_0.2175 : 35.45011284 0.16742353j Residual Norm: 0.00732547 <>_0.2200 : 35.53699358 0.16772487j Residual Norm: 0.00734440 <>_0.2225 : 35.62751650 0.17148565j Residual Norm: 0.00744644 <>_0.2250 : 35.72085068 0.17783412j Residual Norm: 0.00759868 <>_0.2275 : 35.81604445 0.18635381j Residual Norm: 0.00779104 <>_0.2300 : 35.91234803 0.19440211j Residual Norm: 0.00799799 <>_0.2325 : 36.01393560 0.20029949j Residual Norm: 0.00818390 <>_0.2350 : 36.12254676 0.20751850j Residual Norm: 0.00837582 <>_0.2375 : 36.23713948 0.21713114j Residual Norm: 0.00859212 <>_0.2400 : 36.35786855 0.22909425j Residual Norm: 0.00883513 <>_0.2425 : 36.48561324 0.24366984j Residual Norm: 0.00910715 <>_0.2450 : 36.62164525 0.26153978j Residual Norm: 0.00941311 <>_0.2475 : 36.76765300 0.28390120j Residual Norm: 0.00976097 <>_0.2500 : 36.92589826 0.31274898j Residual Norm: 0.01016230 <>_0.2525 : 37.09945656 0.35148501j Residual Norm: 0.01063328 <>_0.2550 : 37.29249610 0.40620278j Residual Norm: 0.01119582 <>_0.2575 : 37.51030556 0.48851783j Residual Norm: 0.01187768 <>_0.2600 : 37.75754073 0.62209180j Residual Norm: 0.01270883 <>_0.2625 : 38.02712668 0.85728056j Residual Norm: 0.01370755 <>_0.2650 : 38.24538323 1.29046428j Residual Norm: 0.01484788 <>_0.2675 : 38.10046419 1.94863601j Residual Norm: 0.01601565 <>_0.2700 : 37.32725254 2.17965369j Residual Norm: 0.01701372 <>_0.2725 : 36.89414841 1.61455757j Residual Norm: 0.01768944 <>_0.2750 : 37.05086591 1.10681218j Residual Norm: 0.01807720 <>_0.2775 : 37.37545785 0.84426387j Residual Norm: 0.01835758 <>_0.2800 : 37.71920573 0.72487822j Residual Norm: 0.01871351 <>_0.2825 : 38.06103697 0.68228719j Residual Norm: 0.01926447 <>_0.2850 : 38.40740345 0.68777373j Residual Norm: 0.02008075 <>_0.2875 : 38.76996167 0.73212068j Residual Norm: 0.02121446 <>_0.2900 : 39.16213961 0.81823431j Residual Norm: 0.02272074 <>_0.2925 : 39.59941855 0.96132217j Residual Norm: 0.02466782 <>_0.2950 : 40.09892828 1.19649438j Residual Norm: 0.02713749 <>_0.2975 : 40.67095232 1.59949434j Residual Norm: 0.03021119 <>_0.3000 : 41.26912266 2.33007721j Residual Norm: 0.03392453 <>_0.3025 : 41.56978083 3.63030471j Residual Norm: 0.03815616 <>_0.3050 : 40.66302524 5.11539925j Residual Norm: 0.04242304 <>_0.3075 : 39.10749489 5.01784623j Residual Norm: 0.04547390 <>_0.3100 : 38.91265693 4.28476507j Residual Norm: 0.04499161 <>_0.3125 : 39.15026713 4.49841834j Residual Norm: 0.04068056 <>_0.3150 : 38.37475465 4.97863370j Residual Norm: 0.03608177 <>_0.3175 : 37.46408442 4.12728913j Residual Norm: 0.03427652 <>_0.3200 : 37.75855571 3.07625398j Residual Norm: 0.03486174 <>_0.3225 : 38.53090513 2.70185758j Residual Norm: 0.03614186 <>_0.3250 : 39.17920394 2.96535131j Residual Norm: 0.03761277 <>_0.3275 : 39.13938781 3.49248360j Residual Norm: 0.04048813 <>_0.3300 : 38.70106635 3.23242537j Residual Norm: 0.04598180 <>_0.3325 : 38.99489671 2.59603979j Residual Norm: 0.05298978 <>_0.3350 : 39.69712473 2.36466856j Residual Norm: 0.05935382 <>_0.3375 : 40.35100428 2.47960173j Residual Norm: 0.06384524 <>_0.3400 : 40.95327005 2.66735038j Residual Norm: 0.06955356 <>_0.3425 : 41.66545230 3.11182035j Residual Norm: 0.07916411 <>_0.3450 : 42.07311286 3.93298631j Residual Norm: 0.08703726 <>_0.3475 : 42.16765016 4.51580855j Residual Norm: 0.08644637 <>_0.3500 : 42.67556628 5.31872509j Residual Norm: 0.08148294 <>_0.2000 : 36.06034886 0.11827988j Residual Norm: 0.00569780 <>_0.2025 : 36.12561303 0.12323807j Residual Norm: 0.00591227 <>_0.2050 : 36.19291175 0.12999241j Residual Norm: 0.00618280 <>_0.2075 : 36.26151717 0.14026479j Residual Norm: 0.00653184 <>_0.2100 : 36.32720125 0.15615681j Residual Norm: 0.00692082 <>_0.2125 : 36.38070412 0.17060953j Residual Norm: 0.00704717 <>_0.2150 : 36.43346833 0.16629729j Residual Norm: 0.00669122 <>_0.2175 : 36.50282070 0.15695080j Residual Norm: 0.00637298 <>_0.2200 : 36.58064277 0.15368103j Residual Norm: 0.00630182 <>_0.2225 : 36.66137862 0.15553137j Residual Norm: 0.00638116 <>_0.2250 : 36.74316714 0.16167751j Residual Norm: 0.00653724 <>_0.2275 : 36.82262785 0.17161341j Residual Norm: 0.00670124 <>_0.2300 : 36.89664975 0.17786864j Residual Norm: 0.00674923 <>_0.2325 : 36.97610585 0.17542543j Residual Norm: 0.00673749 <>_0.2350 : 37.06466619 0.17384403j Residual Norm: 0.00680988 <>_0.2375 : 37.15772518 0.17553520j Residual Norm: 0.00694451 <>_0.2400 : 37.25373437 0.17938413j Residual Norm: 0.00710717 <>_0.2425 : 37.35269268 0.18468963j Residual Norm: 0.00728503 <>_0.2450 : 37.45497385 0.19123522j Residual Norm: 0.00747506 <>_0.2475 : 37.56107858 0.19909997j Residual Norm: 0.00767841 <>_0.2500 : 37.67162167 0.20861201j Residual Norm: 0.00789936 <>_0.2525 : 37.78737762 0.22042670j Residual Norm: 0.00814649 <>_0.2550 : 37.90934102 0.23576620j Residual Norm: 0.00843645 <>_0.2575 : 38.03873685 0.25698170j Residual Norm: 0.00880245 <>_0.2600 : 38.17667028 0.28886634j Residual Norm: 0.00931198 <>_0.2625 : 38.32188921 0.34161081j Residual Norm: 0.01009645 <>_0.2650 : 38.45970654 0.43470544j Residual Norm: 0.01135720 <>_0.2675 : 38.52735995 0.57363448j Residual Norm: 0.01315495 <>_0.2700 : 38.47154346 0.62674912j Residual Norm: 0.01488222 <>_0.2725 : 38.48805760 0.51958643j Residual Norm: 0.01573376 <>_0.2750 : 38.62760427 0.42452742j Residual Norm: 0.01593094 <>_0.2775 : 38.80528386 0.37954011j Residual Norm: 0.01603360 <>_0.2800 : 38.99139620 0.36404133j Residual Norm: 0.01628951 <>_0.2825 : 39.18203985 0.36461283j Residual Norm: 0.01675811 <>_0.2850 : 39.37888621 0.37535863j Residual Norm: 0.01745326 <>_0.2875 : 39.58465708 0.39414978j Residual Norm: 0.01839345 <>_0.2900 : 39.80241206 0.42094156j Residual Norm: 0.01961743 <>_0.2925 : 40.03561490 0.45737621j Residual Norm: 0.02119300 <>_0.2950 : 40.28826485 0.50730395j Residual Norm: 0.02322602 <>_0.2975 : 40.56445409 0.57855713j Residual Norm: 0.02586010 <>_0.3000 : 40.86475067 0.68675363j Residual Norm: 0.02919971 <>_0.3025 : 41.16926481 0.85595356j Residual Norm: 0.03285526 <>_0.3050 : 41.41428118 1.06468480j Residual Norm: 0.03467066 <>_0.3075 : 41.65368693 1.19404219j Residual Norm: 0.03224173 <>_0.3100 : 42.03976609 1.35789071j Residual Norm: 0.02945449 <>_0.3125 : 42.44624205 1.72274675j Residual Norm: 0.02985849 <>_0.3150 : 42.64946367 2.15645809j Residual Norm: 0.03115514 <>_0.3175 : 42.91800202 2.35847542j Residual Norm: 0.03048803 <>_0.3200 : 43.59704116 2.75617657j Residual Norm: 0.02965846 <>_0.3225 : 44.41440889 3.84295522j Residual Norm: 0.03096357 <>_0.3250 : 44.64956495 6.01718211j Residual Norm: 0.03420994 <>_0.3275 : 42.55498740 8.50201878j Residual Norm: 0.03866801 <>_0.3300 : 39.13321414 7.83144866j Residual Norm: 0.04387531 <>_0.3325 : 38.32015910 5.57648888j Residual Norm: 0.04955221 <>_0.3350 : 38.85581972 4.53352731j Residual Norm: 0.05528616 <>_0.3375 : 38.96251298 4.35893381j Residual Norm: 0.06018145 <>_0.3400 : 38.67815165 3.66709343j Residual Norm: 0.06375745 <>_0.3425 : 39.09072882 2.75146704j Residual Norm: 0.06727450 <>_0.3450 : 39.87848255 2.28419378j Residual Norm: 0.07325165 <>_0.3475 : 40.70558435 2.21407497j Residual Norm: 0.08025740 <>_0.3500 : 41.47094423 2.53263265j Residual Norm: 0.08393463 <>_0.2000 : 34.14791667 0.10468359j Residual Norm: 0.00514412 <>_0.2025 : 34.20463705 0.11483125j Residual Norm: 0.00559754 <>_0.2050 : 34.26429419 0.13134161j Residual Norm: 0.00621489 <>_0.2075 : 34.32397255 0.16060054j Residual Norm: 0.00704053 <>_0.2100 : 34.36764944 0.21039365j Residual Norm: 0.00797418 <>_0.2125 : 34.36046402 0.25423602j Residual Norm: 0.00848743 <>_0.2150 : 34.34488930 0.22720959j Residual Norm: 0.00803881 <>_0.2175 : 34.38534695 0.18034432j Residual Norm: 0.00711429 <>_0.2200 : 34.45114736 0.15461458j Residual Norm: 0.00635932 <>_0.2225 : 34.52139403 0.14531201j Residual Norm: 0.00592500 <>_0.2250 : 34.59035756 0.14720107j Residual Norm: 0.00581631 <>_0.2275 : 34.65169530 0.15748450j Residual Norm: 0.00611491 <>_0.2300 : 34.69987711 0.16187742j Residual Norm: 0.00668260 <>_0.2325 : 34.75437882 0.15091451j Residual Norm: 0.00695854 <>_0.2350 : 34.82170813 0.14140834j Residual Norm: 0.00698945 <>_0.2375 : 34.89348127 0.13745371j Residual Norm: 0.00701641 <>_0.2400 : 34.96670474 0.13685477j Residual Norm: 0.00710132 <>_0.2425 : 35.04106601 0.13813429j Residual Norm: 0.00724445 <>_0.2450 : 35.11681752 0.14061920j Residual Norm: 0.00743908 <>_0.2475 : 35.19430216 0.14404417j Residual Norm: 0.00768174 <>_0.2500 : 35.27388178 0.14836943j Residual Norm: 0.00797347 <>_0.2525 : 35.35594911 0.15373362j Residual Norm: 0.00832025 <>_0.2550 : 35.44095513 0.16049950j Residual Norm: 0.00873441 <>_0.2575 : 35.52942054 0.16942243j Residual Norm: 0.00923777 <>_0.2600 : 35.62182885 0.18207180j Residual Norm: 0.00986665 <>_0.2625 : 35.71790378 0.20179228j Residual Norm: 0.01067412 <>_0.2650 : 35.81300508 0.23497674j Residual Norm: 0.01169238 <>_0.2675 : 35.88684464 0.28347225j Residual Norm: 0.01271403 <>_0.2700 : 35.92225108 0.30444923j Residual Norm: 0.01304566 <>_0.2725 : 35.98330555 0.27375687j Residual Norm: 0.01265508 <>_0.2750 : 36.08685658 0.24776581j Residual Norm: 0.01244163 <>_0.2775 : 36.20564360 0.23911321j Residual Norm: 0.01267652 <>_0.2800 : 36.33053512 0.24148001j Residual Norm: 0.01325044 <>_0.2825 : 36.46100457 0.25109578j Residual Norm: 0.01407440 <>_0.2850 : 36.59862663 0.26700368j Residual Norm: 0.01512141 <>_0.2875 : 36.74573490 0.29011605j Residual Norm: 0.01640570 <>_0.2900 : 36.90537055 0.32322123j Residual Norm: 0.01796951 <>_0.2925 : 37.08148710 0.37202204j Residual Norm: 0.01987655 <>_0.2950 : 37.27885296 0.44790967j Residual Norm: 0.02220306 <>_0.2975 : 37.50076546 0.57457763j Residual Norm: 0.02501264 <>_0.3000 : 37.73553707 0.80228707j Residual Norm: 0.02829287 <>_0.3025 : 37.89401352 1.21768769j Residual Norm: 0.03185861 <>_0.3050 : 37.67233892 1.77736498j Residual Norm: 0.03542820 <>_0.3075 : 36.99102310 1.86929465j Residual Norm: 0.03885744 <>_0.3100 : 36.66711669 1.36099204j Residual Norm: 0.04133017 <>_0.3125 : 36.81265723 0.93179140j Residual Norm: 0.04249501 <>_0.3150 : 37.08720178 0.71100852j Residual Norm: 0.04297363 <>_0.3175 : 37.37290484 0.61450533j Residual Norm: 0.04336942 <>_0.3200 : 37.65238412 0.59314170j Residual Norm: 0.04398509 <>_0.3225 : 37.92356797 0.63659511j Residual Norm: 0.04493068 <>_0.3250 : 38.15898484 0.75753097j Residual Norm: 0.04656428 <>_0.3275 : 38.26953301 0.91147156j Residual Norm: 0.05044074 <>_0.3300 : 38.31666899 0.90957348j Residual Norm: 0.05823846 <>_0.3325 : 38.52305346 0.84697591j Residual Norm: 0.06807445 <>_0.3350 : 38.81946356 0.89516617j Residual Norm: 0.07764106 <>_0.3375 : 39.09498465 1.05556827j Residual Norm: 0.08593154 <>_0.3400 : 39.34591823 1.27967014j Residual Norm: 0.09411411 <>_0.3425 : 39.54853571 1.70041302j Residual Norm: 0.10360066 <>_0.3450 : 39.28721463 2.27161048j Residual Norm: 0.11039379 <>_0.3475 : 38.61354202 2.18566982j Residual Norm: 0.11026849 <>_0.3500 : 38.50858123 1.61399545j Residual Norm: 0.10267640 * Info * Processing 23 Fock builds... * Info * 79 gerade trial vectors in reduced space * Info * 75 ungerade trial vectors in reduced space * Info * 23.45 MB of memory used for subspace procedure on the master node * Info * 107.95 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 5.45e-02 and 9.12e-04 Operator: linear momentum (xyz) <>_0.2000 : 34.94808512 0.12641223j Residual Norm: 0.00101670 <>_0.2025 : 35.01809027 0.13153574j Residual Norm: 0.00105802 <>_0.2050 : 35.09044940 0.13801940j Residual Norm: 0.00110779 <>_0.2075 : 35.16470913 0.14707173j Residual Norm: 0.00116865 <>_0.2100 : 35.23796898 0.16013775j Residual Norm: 0.00123277 <>_0.2125 : 35.30393527 0.17219610j Residual Norm: 0.00125182 <>_0.2150 : 35.37087024 0.17140784j Residual Norm: 0.00120242 <>_0.2175 : 35.45059563 0.16745740j Residual Norm: 0.00117216 <>_0.2200 : 35.53754387 0.16779471j Residual Norm: 0.00118271 <>_0.2225 : 35.62811834 0.17158669j Residual Norm: 0.00121515 <>_0.2250 : 35.72149866 0.17796996j Residual Norm: 0.00125869 <>_0.2275 : 35.81671911 0.18652295j Residual Norm: 0.00130511 <>_0.2300 : 35.91305262 0.19456103j Residual Norm: 0.00133956 <>_0.2325 : 36.01472671 0.20045357j Residual Norm: 0.00136956 <>_0.2350 : 36.12343503 0.20769851j Residual Norm: 0.00141261 <>_0.2375 : 36.23813297 0.21734872j Residual Norm: 0.00146628 <>_0.2400 : 36.35898529 0.22936179j Residual Norm: 0.00152736 <>_0.2425 : 36.48687949 0.24400651j Residual Norm: 0.00159540 <>_0.2450 : 36.62309716 0.26197575j Residual Norm: 0.00167128 <>_0.2475 : 36.76934066 0.28448534j Residual Norm: 0.00175664 <>_0.2500 : 36.92789179 0.31356401j Residual Norm: 0.00185384 <>_0.2525 : 37.10185400 0.35267836j Residual Norm: 0.00196601 <>_0.2550 : 37.29542840 0.40805356j Residual Norm: 0.00209714 <>_0.2575 : 37.51391308 0.49159000j Residual Norm: 0.00225197 <>_0.2600 : 37.76179340 0.62759459j Residual Norm: 0.00243499 <>_0.2625 : 38.03086749 0.86780878j Residual Norm: 0.00264766 <>_0.2650 : 38.24206444 1.30984626j Residual Norm: 0.00288243 <>_0.2675 : 38.07152830 1.96687338j Residual Norm: 0.00311610 <>_0.2700 : 37.29157902 2.15646449j Residual Norm: 0.00331442 <>_0.2725 : 36.89415575 1.58071009j Residual Norm: 0.00345821 <>_0.2750 : 37.06537104 1.08747974j Residual Norm: 0.00356590 <>_0.2775 : 37.39179522 0.83496056j Residual Norm: 0.00367946 <>_0.2800 : 37.73514798 0.72107082j Residual Norm: 0.00383676 <>_0.2825 : 38.07687103 0.68198589j Residual Norm: 0.00406280 <>_0.2850 : 38.42392731 0.69046178j Residual Norm: 0.00437523 <>_0.2875 : 38.78815529 0.73830467j Residual Norm: 0.00479173 <>_0.2900 : 39.18316339 0.82963274j Residual Norm: 0.00533492 <>_0.2925 : 39.62450807 0.98183712j Residual Norm: 0.00603516 <>_0.2950 : 40.12836526 1.23476637j Residual Norm: 0.00693133 <>_0.2975 : 40.69837508 1.67477630j Residual Norm: 0.00806660 <>_0.3000 : 41.25411448 2.47840877j Residual Norm: 0.00946969 <>_0.3025 : 41.35315439 3.83285977j Residual Norm: 0.01109787 <>_0.3050 : 40.19288405 4.94817467j Residual Norm: 0.01270812 <>_0.3075 : 39.10858358 4.48899373j Residual Norm: 0.01372220 <>_0.3100 : 39.27775788 4.09234671j Residual Norm: 0.01351674 <>_0.3125 : 39.35633963 4.67376723j Residual Norm: 0.01232230 <>_0.3150 : 38.24349614 5.01724547j Residual Norm: 0.01129269 <>_0.3175 : 37.50625900 3.93667089j Residual Norm: 0.01132161 <>_0.3200 : 37.96130163 2.98486324j Residual Norm: 0.01238835 <>_0.3225 : 38.74615429 2.74532020j Residual Norm: 0.01406092 <>_0.3250 : 39.28449595 3.09509032j Residual Norm: 0.01604317 <>_0.3275 : 39.14665878 3.43149400j Residual Norm: 0.01831819 <>_0.3300 : 39.09119394 3.09153377j Residual Norm: 0.02120148 <>_0.3325 : 39.60861942 2.90303634j Residual Norm: 0.02462027 <>_0.3350 : 40.04509044 3.19249830j Residual Norm: 0.02800774 <>_0.3375 : 40.09626846 3.38155630j Residual Norm: 0.03258427 <>_0.3400 : 40.38716789 3.33780432j Residual Norm: 0.03751658 <>_0.3425 : 40.86235155 3.54852352j Residual Norm: 0.04052310 <>_0.3450 : 41.21745816 4.11067799j Residual Norm: 0.04491387 <>_0.3475 : 41.08515050 4.60724706j Residual Norm: 0.05137697 <>_0.3500 : 41.24233781 4.81468573j Residual Norm: 0.05445762 <>_0.2000 : 36.06064703 0.11833290j Residual Norm: 0.00091187 <>_0.2025 : 36.12593545 0.12331068j Residual Norm: 0.00095216 <>_0.2050 : 36.19325759 0.13010202j Residual Norm: 0.00100294 <>_0.2075 : 36.26186411 0.14044495j Residual Norm: 0.00107070 <>_0.2100 : 36.32744592 0.15642073j Residual Norm: 0.00115652 <>_0.2125 : 36.38076070 0.17073207j Residual Norm: 0.00121806 <>_0.2150 : 36.43367143 0.16619928j Residual Norm: 0.00119940 <>_0.2175 : 36.50318981 0.15689016j Residual Norm: 0.00116576 <>_0.2200 : 36.58107073 0.15368619j Residual Norm: 0.00116305 <>_0.2225 : 36.66183428 0.15558471j Residual Norm: 0.00118560 <>_0.2250 : 36.74363209 0.16177768j Residual Norm: 0.00122453 <>_0.2275 : 36.82305376 0.17173780j Residual Norm: 0.00126774 <>_0.2300 : 36.89706559 0.17790746j Residual Norm: 0.00128786 <>_0.2325 : 36.97663312 0.17543004j Residual Norm: 0.00129372 <>_0.2350 : 37.06527047 0.17388403j Residual Norm: 0.00131768 <>_0.2375 : 37.15838066 0.17560586j Residual Norm: 0.00135698 <>_0.2400 : 37.25444055 0.17947794j Residual Norm: 0.00140451 <>_0.2425 : 37.35345633 0.18480506j Residual Norm: 0.00145740 <>_0.2450 : 37.45580445 0.19137502j Residual Norm: 0.00151485 <>_0.2475 : 37.56198801 0.19927090j Residual Norm: 0.00157692 <>_0.2500 : 37.67262493 0.20882651j Residual Norm: 0.00164417 <>_0.2525 : 37.78849382 0.22070744j Residual Norm: 0.00171775 <>_0.2550 : 37.91059373 0.23615662j Residual Norm: 0.00179978 <>_0.2575 : 38.04014860 0.25757086j Residual Norm: 0.00189455 <>_0.2600 : 38.17822795 0.28984828j Residual Norm: 0.00201123 <>_0.2625 : 38.32336580 0.34340407j Residual Norm: 0.00216959 <>_0.2650 : 38.45987995 0.43787217j Residual Norm: 0.00240612 <>_0.2675 : 38.52294930 0.57593384j Residual Norm: 0.00274995 <>_0.2700 : 38.46708928 0.62058655j Residual Norm: 0.00312747 <>_0.2725 : 38.49176607 0.51205153j Residual Norm: 0.00340216 <>_0.2750 : 38.63464806 0.42064937j Residual Norm: 0.00358744 <>_0.2775 : 38.81303489 0.37819686j Residual Norm: 0.00376648 <>_0.2800 : 38.99951567 0.36423342j Residual Norm: 0.00398387 <>_0.2825 : 39.19075572 0.36595288j Residual Norm: 0.00425716 <>_0.2850 : 39.38857541 0.37782820j Residual Norm: 0.00459772 <>_0.2875 : 39.59579623 0.39800840j Residual Norm: 0.00501932 <>_0.2900 : 39.81561135 0.42678361j Residual Norm: 0.00554202 <>_0.2925 : 40.05165999 0.46636132j Residual Norm: 0.00619504 <>_0.2950 : 40.30805762 0.52171959j Residual Norm: 0.00701885 <>_0.2975 : 40.58834739 0.60309853j Residual Norm: 0.00805899 <>_0.3000 : 40.88890497 0.73065075j Residual Norm: 0.00931395 <>_0.3025 : 41.17252771 0.92777960j Residual Norm: 0.01050201 <>_0.3050 : 41.36846280 1.12825270j Residual Norm: 0.01067689 <>_0.3075 : 41.61091605 1.22121645j Residual Norm: 0.00951991 <>_0.3100 : 42.00935791 1.39736607j Residual Norm: 0.00887714 <>_0.3125 : 42.38092433 1.77933608j Residual Norm: 0.00943638 <>_0.3150 : 42.55220987 2.15065893j Residual Norm: 0.01007549 <>_0.3175 : 42.90582933 2.33584646j Residual Norm: 0.01025422 <>_0.3200 : 43.61932994 2.84412381j Residual Norm: 0.01103775 <>_0.3225 : 44.32985348 4.11165663j Residual Norm: 0.01293034 <>_0.3250 : 44.07913089 6.37750425j Residual Norm: 0.01565755 <>_0.3275 : 41.47490004 7.94545638j Residual Norm: 0.01889166 <>_0.3300 : 39.18671425 6.57552835j Residual Norm: 0.02223285 <>_0.3325 : 38.98864728 5.08173931j Residual Norm: 0.02521693 <>_0.3350 : 39.16158673 4.48612580j Residual Norm: 0.02733638 <>_0.3375 : 39.02475950 3.92168486j Residual Norm: 0.02851781 <>_0.3400 : 39.29885544 3.08223394j Residual Norm: 0.02946314 <>_0.3425 : 39.98598140 2.54698538j Residual Norm: 0.02952358 <>_0.3450 : 40.83715247 2.36482689j Residual Norm: 0.03157231 <>_0.3475 : 41.75672927 2.58642796j Residual Norm: 0.03693946 <>_0.3500 : 42.60033148 3.35633264j Residual Norm: 0.04258559 <>_0.2000 : 34.14814417 0.10477534j Residual Norm: 0.00092766 <>_0.2025 : 34.20489738 0.11497825j Residual Norm: 0.00101021 <>_0.2050 : 34.26457817 0.13159889j Residual Norm: 0.00112055 <>_0.2075 : 34.32419436 0.16107396j Residual Norm: 0.00126562 <>_0.2100 : 34.36744290 0.21110159j Residual Norm: 0.00142645 <>_0.2125 : 34.35957714 0.25434403j Residual Norm: 0.00151008 <>_0.2150 : 34.34457787 0.22651848j Residual Norm: 0.00142709 <>_0.2175 : 34.38559803 0.17983719j Residual Norm: 0.00126754 <>_0.2200 : 34.45151855 0.15435304j Residual Norm: 0.00114201 <>_0.2225 : 34.52176204 0.14517778j Residual Norm: 0.00107541 <>_0.2250 : 34.59068988 0.14712135j Residual Norm: 0.00107560 <>_0.2275 : 34.65196533 0.15736336j Residual Norm: 0.00117834 <>_0.2300 : 34.70024369 0.16157412j Residual Norm: 0.00135794 <>_0.2325 : 34.75501245 0.15064765j Residual Norm: 0.00145841 <>_0.2350 : 34.82245252 0.14129348j Residual Norm: 0.00148406 <>_0.2375 : 34.89426382 0.13744087j Residual Norm: 0.00150074 <>_0.2400 : 34.96752283 0.13690590j Residual Norm: 0.00152847 <>_0.2425 : 35.04193344 0.13823300j Residual Norm: 0.00156930 <>_0.2450 : 35.11775175 0.14076106j Residual Norm: 0.00162229 <>_0.2475 : 35.19532279 0.14423215j Residual Norm: 0.00168675 <>_0.2500 : 35.27501151 0.14861310j Residual Norm: 0.00176279 <>_0.2525 : 35.35721534 0.15405129j Residual Norm: 0.00185136 <>_0.2550 : 35.44239171 0.16092437j Residual Norm: 0.00195442 <>_0.2575 : 35.53106765 0.17001697j Residual Norm: 0.00207528 <>_0.2600 : 35.62372118 0.18296113j Residual Norm: 0.00221887 <>_0.2625 : 35.71999858 0.20323438j Residual Norm: 0.00239085 <>_0.2650 : 35.81484808 0.23738822j Residual Norm: 0.00258857 <>_0.2675 : 35.88694752 0.28637303j Residual Norm: 0.00276501 <>_0.2700 : 35.92142204 0.30484607j Residual Norm: 0.00282179 <>_0.2725 : 35.98467420 0.27311137j Residual Norm: 0.00281668 <>_0.2750 : 36.08952213 0.24783320j Residual Norm: 0.00289513 <>_0.2775 : 36.20896646 0.23983400j Residual Norm: 0.00306750 <>_0.2800 : 36.33448224 0.24273908j Residual Norm: 0.00330810 <>_0.2825 : 36.46573088 0.25294003j Residual Norm: 0.00360815 <>_0.2850 : 36.60437898 0.26963296j Residual Norm: 0.00397353 <>_0.2875 : 36.75285664 0.29393416j Residual Norm: 0.00442064 <>_0.2900 : 36.91432776 0.32899610j Residual Norm: 0.00497634 <>_0.2925 : 37.09286038 0.38126788j Residual Norm: 0.00568000 <>_0.2950 : 37.29308390 0.46379474j Residual Norm: 0.00658516 <>_0.2975 : 37.51664436 0.60405042j Residual Norm: 0.00775552 <>_0.3000 : 37.74264847 0.85966784j Residual Norm: 0.00924465 <>_0.3025 : 37.84382960 1.31396898j Residual Norm: 0.01106502 <>_0.3050 : 37.48193309 1.80653270j Residual Norm: 0.01322880 <>_0.3075 : 36.85748915 1.66288803j Residual Norm: 0.01560663 <>_0.3100 : 36.75072333 1.15599215j Residual Norm: 0.01775129 <>_0.3125 : 36.97267847 0.83182737j Residual Norm: 0.01963442 <>_0.3150 : 37.26222578 0.68336128j Residual Norm: 0.02152300 <>_0.3175 : 37.55777450 0.63795170j Residual Norm: 0.02370650 <>_0.3200 : 37.85513112 0.66839449j Residual Norm: 0.02636495 <>_0.3225 : 38.15099000 0.78501771j Residual Norm: 0.02954468 <>_0.3250 : 38.39937399 1.01945383j Residual Norm: 0.03331251 <>_0.3275 : 38.50112285 1.32469187j Residual Norm: 0.03845129 <>_0.3300 : 38.47795659 1.63503152j Residual Norm: 0.04543121 <>_0.3325 : 38.14843808 1.88914704j Residual Norm: 0.05111671 <>_0.3350 : 37.77132249 1.61948218j Residual Norm: 0.05350036 <>_0.3375 : 37.82431629 1.20954324j Residual Norm: 0.05380160 <>_0.3400 : 38.06398971 0.96908949j Residual Norm: 0.05259827 <>_0.3425 : 38.31227838 0.82868923j Residual Norm: 0.05058039 <>_0.3450 : 38.58949010 0.72120950j Residual Norm: 0.04862175 <>_0.3475 : 38.89411012 0.67306199j Residual Norm: 0.04650372 <>_0.3500 : 39.19905511 0.68494527j Residual Norm: 0.04571147 * Info * Processing 24 Fock builds... * Info * 102 gerade trial vectors in reduced space * Info * 99 ungerade trial vectors in reduced space * Info * 25.17 MB of memory used for subspace procedure on the master node * Info * 107.93 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 1.53e-02 and 1.15e-04 Operator: linear momentum (xyz) <>_0.2000 : 34.94809548 0.12641438j Residual Norm: 0.00013541 <>_0.2025 : 35.01810168 0.13153859j Residual Norm: 0.00014166 <>_0.2050 : 35.09046192 0.13802350j Residual Norm: 0.00014906 <>_0.2075 : 35.16472227 0.14707816j Residual Norm: 0.00015804 <>_0.2100 : 35.23798002 0.16014728j Residual Norm: 0.00016816 <>_0.2125 : 35.30394116 0.17220346j Residual Norm: 0.00017476 <>_0.2150 : 35.37087845 0.17140969j Residual Norm: 0.00017446 <>_0.2175 : 35.45060789 0.16745914j Residual Norm: 0.00017563 <>_0.2200 : 35.53755842 0.16779748j Residual Norm: 0.00018121 <>_0.2225 : 35.62813470 0.17159050j Residual Norm: 0.00018969 <>_0.2250 : 35.72151662 0.17797509j Residual Norm: 0.00019967 <>_0.2275 : 35.81673782 0.18652949j Residual Norm: 0.00020770 <>_0.2300 : 35.91307183 0.19456735j Residual Norm: 0.00020809 <>_0.2325 : 36.01474844 0.20045940j Residual Norm: 0.00020882 <>_0.2350 : 36.12345995 0.20770487j Residual Norm: 0.00021719 <>_0.2375 : 36.23816143 0.21735611j Residual Norm: 0.00022969 <>_0.2400 : 36.35901788 0.22937068j Residual Norm: 0.00024422 <>_0.2425 : 36.48691702 0.24401751j Residual Norm: 0.00026039 <>_0.2450 : 36.62314077 0.26198978j Residual Norm: 0.00027839 <>_0.2475 : 36.76939188 0.28450386j Residual Norm: 0.00029861 <>_0.2500 : 36.92795278 0.31358947j Residual Norm: 0.00032157 <>_0.2525 : 37.10192774 0.35271510j Residual Norm: 0.00034790 <>_0.2550 : 37.29551883 0.40810975j Residual Norm: 0.00037836 <>_0.2575 : 37.51402436 0.49168214j Residual Norm: 0.00041364 <>_0.2600 : 37.76192445 0.62775808j Residual Norm: 0.00045414 <>_0.2625 : 38.03098308 0.86811937j Residual Norm: 0.00049915 <>_0.2650 : 38.24196736 1.31041175j Residual Norm: 0.00054555 <>_0.2675 : 38.07067869 1.96737151j Residual Norm: 0.00058688 <>_0.2700 : 37.29060425 2.15572738j Residual Norm: 0.00061544 <>_0.2725 : 36.89426190 1.57971462j Residual Norm: 0.00062888 <>_0.2750 : 37.06590803 1.08693860j Residual Norm: 0.00063434 <>_0.2775 : 37.39240162 0.83473540j Residual Norm: 0.00064343 <>_0.2800 : 37.73576925 0.72103487j Residual Norm: 0.00066526 <>_0.2825 : 38.07752858 0.68209475j Residual Norm: 0.00070498 <>_0.2850 : 38.42466250 0.69072643j Residual Norm: 0.00076564 <>_0.2875 : 38.78902215 0.73878956j Residual Norm: 0.00085027 <>_0.2900 : 39.18422884 0.83048692j Residual Norm: 0.00096325 <>_0.2925 : 39.62583612 0.98338290j Residual Norm: 0.00111098 <>_0.2950 : 40.12990697 1.23771931j Residual Norm: 0.00130227 <>_0.2975 : 40.69939263 1.68072805j Residual Norm: 0.00154780 <>_0.3000 : 41.25049732 2.49003660j Residual Norm: 0.00185681 <>_0.3025 : 41.33072472 3.84522473j Residual Norm: 0.00222592 <>_0.3050 : 40.15858982 4.92265660j Residual Norm: 0.00261197 <>_0.3075 : 39.12063655 4.44683334j Residual Norm: 0.00290310 <>_0.3100 : 39.31170883 4.08341437j Residual Norm: 0.00297449 <>_0.3125 : 39.37139714 4.69252707j Residual Norm: 0.00285814 <>_0.3150 : 38.23353177 5.01923582j Residual Norm: 0.00275456 <>_0.3175 : 37.51379639 3.92428406j Residual Norm: 0.00281886 <>_0.3200 : 37.98031255 2.98394147j Residual Norm: 0.00307178 <>_0.3225 : 38.76283262 2.75954368j Residual Norm: 0.00349068 <>_0.3250 : 39.28087932 3.11682665j Residual Norm: 0.00409520 <>_0.3275 : 39.13441724 3.42139850j Residual Norm: 0.00495255 <>_0.3300 : 39.11963478 3.08541966j Residual Norm: 0.00608684 <>_0.3325 : 39.62866538 2.93605255j Residual Norm: 0.00716960 <>_0.3350 : 40.03086103 3.20458525j Residual Norm: 0.00794308 <>_0.3375 : 40.16929738 3.40483253j Residual Norm: 0.00855936 <>_0.3400 : 40.36339112 3.50684255j Residual Norm: 0.00908212 <>_0.3425 : 40.66780083 3.66416336j Residual Norm: 0.01019920 <>_0.3450 : 40.86751606 3.93677385j Residual Norm: 0.01187319 <>_0.3475 : 41.24534276 4.11028741j Residual Norm: 0.01278428 <>_0.3500 : 41.79372961 4.96833769j Residual Norm: 0.01292356 <>_0.2000 : 36.06065529 0.11833468j Residual Norm: 0.00011517 <>_0.2025 : 36.12594453 0.12331312j Residual Norm: 0.00012070 <>_0.2050 : 36.19326748 0.13010569j Residual Norm: 0.00012756 <>_0.2075 : 36.26187409 0.14045094j Residual Norm: 0.00013680 <>_0.2100 : 36.32745261 0.15642943j Residual Norm: 0.00014951 <>_0.2125 : 36.38076146 0.17073604j Residual Norm: 0.00016203 <>_0.2150 : 36.43367731 0.16619619j Residual Norm: 0.00016556 <>_0.2175 : 36.50320131 0.15688849j Residual Norm: 0.00016503 <>_0.2200 : 36.58108436 0.15368685j Residual Norm: 0.00016700 <>_0.2225 : 36.66184907 0.15558718j Residual Norm: 0.00017215 <>_0.2250 : 36.74364743 0.16178203j Residual Norm: 0.00018042 <>_0.2275 : 36.82306789 0.17174344j Residual Norm: 0.00019163 <>_0.2300 : 36.89707912 0.17791053j Residual Norm: 0.00020139 <>_0.2325 : 36.97665027 0.17543176j Residual Norm: 0.00020616 <>_0.2350 : 37.06529053 0.17388670j Residual Norm: 0.00021119 <>_0.2375 : 37.15840299 0.17560950j Residual Norm: 0.00021851 <>_0.2400 : 37.25446521 0.17948240j Residual Norm: 0.00022770 <>_0.2425 : 37.35348363 0.18481037j Residual Norm: 0.00023837 <>_0.2450 : 37.45583482 0.19138129j Residual Norm: 0.00025038 <>_0.2475 : 37.56202194 0.19927837j Residual Norm: 0.00026375 <>_0.2500 : 37.67266303 0.20883557j Residual Norm: 0.00027863 <>_0.2525 : 37.78853688 0.22071875j Residual Norm: 0.00029531 <>_0.2550 : 37.91064265 0.23617137j Residual Norm: 0.00031427 <>_0.2575 : 38.04020430 0.25759142j Residual Norm: 0.00033643 <>_0.2600 : 38.17829030 0.28987974j Residual Norm: 0.00036350 <>_0.2625 : 38.32342855 0.34345722j Residual Norm: 0.00039881 <>_0.2650 : 38.45990866 0.43795966j Residual Norm: 0.00044760 <>_0.2675 : 38.52285725 0.57598160j Residual Norm: 0.00051221 <>_0.2700 : 38.46703601 0.62038483j Residual Norm: 0.00057812 <>_0.2725 : 38.49197934 0.51183646j Residual Norm: 0.00062563 <>_0.2750 : 38.63497501 0.42056303j Residual Norm: 0.00066158 <>_0.2775 : 38.81340271 0.37820390j Residual Norm: 0.00070085 <>_0.2800 : 38.99992234 0.36430764j Residual Norm: 0.00075035 <>_0.2825 : 39.19121867 0.36609056j Residual Norm: 0.00081276 <>_0.2850 : 39.38912040 0.37804235j Residual Norm: 0.00089023 <>_0.2875 : 39.59645780 0.39833004j Residual Norm: 0.00098579 <>_0.2900 : 39.81643616 0.42727178j Residual Norm: 0.00110395 <>_0.2925 : 40.05270945 0.46712798j Residual Norm: 0.00125132 <>_0.2950 : 40.30939803 0.52298691j Residual Norm: 0.00143699 <>_0.2975 : 40.58997013 0.60532662j Residual Norm: 0.00167112 <>_0.3000 : 40.89031233 0.73471981j Residual Norm: 0.00195340 <>_0.3025 : 41.17142253 0.93417736j Residual Norm: 0.00222235 <>_0.3050 : 41.36302792 1.13280315j Residual Norm: 0.00227886 <>_0.3075 : 41.60651049 1.22288036j Residual Norm: 0.00208346 <>_0.3100 : 42.00555427 1.40055295j Residual Norm: 0.00204913 <>_0.3125 : 42.37326721 1.78381603j Residual Norm: 0.00228604 <>_0.3150 : 42.54171032 2.14957505j Residual Norm: 0.00248705 <>_0.3175 : 42.90067184 2.33440985j Residual Norm: 0.00249085 <>_0.3200 : 43.61298934 2.85200084j Residual Norm: 0.00261096 <>_0.3225 : 44.30390969 4.13333344j Residual Norm: 0.00306057 <>_0.3250 : 43.98785579 6.38012242j Residual Norm: 0.00380571 <>_0.3275 : 41.38878511 7.79675762j Residual Norm: 0.00479323 <>_0.3300 : 39.28193859 6.42156920j Residual Norm: 0.00600673 <>_0.3325 : 39.13569683 5.04261976j Residual Norm: 0.00727356 <>_0.3350 : 39.24470867 4.52450579j Residual Norm: 0.00788061 <>_0.3375 : 39.12295957 3.90878588j Residual Norm: 0.00770877 <>_0.3400 : 39.41176876 3.15781161j Residual Norm: 0.00745271 <>_0.3425 : 40.06947029 2.62715016j Residual Norm: 0.00782413 <>_0.3450 : 40.94651689 2.48893140j Residual Norm: 0.00864813 <>_0.3475 : 41.86144202 2.82790990j Residual Norm: 0.00965633 <>_0.3500 : 42.54987949 3.80361984j Residual Norm: 0.01107035 <>_0.2000 : 34.14815117 0.10477834j Residual Norm: 0.00014419 <>_0.2025 : 34.20490544 0.11498305j Residual Norm: 0.00015527 <>_0.2050 : 34.26458700 0.13160731j Residual Norm: 0.00016928 <>_0.2075 : 34.32420108 0.16108947j Residual Norm: 0.00018648 <>_0.2100 : 34.36743545 0.21112469j Residual Norm: 0.00020363 <>_0.2125 : 34.35954752 0.25434714j Residual Norm: 0.00020900 <>_0.2150 : 34.34456733 0.22649557j Residual Norm: 0.00019442 <>_0.2175 : 34.38560575 0.17982034j Residual Norm: 0.00017425 <>_0.2200 : 34.45153007 0.15434404j Residual Norm: 0.00016129 <>_0.2225 : 34.52177333 0.14517257j Residual Norm: 0.00015701 <>_0.2250 : 34.59070003 0.14711720j Residual Norm: 0.00016339 <>_0.2275 : 34.65197418 0.15735670j Residual Norm: 0.00019003 <>_0.2300 : 34.70025771 0.16156114j Residual Norm: 0.00023347 <>_0.2325 : 34.75503662 0.15063708j Residual Norm: 0.00026038 <>_0.2350 : 34.82248068 0.14128898j Residual Norm: 0.00027020 <>_0.2375 : 34.89429337 0.13744038j Residual Norm: 0.00027687 <>_0.2400 : 34.96755376 0.13690794j Residual Norm: 0.00028516 <>_0.2425 : 35.04196632 0.13823692j Residual Norm: 0.00029590 <>_0.2450 : 35.11778729 0.14076671j Residual Norm: 0.00030912 <>_0.2475 : 35.19536179 0.14423962j Residual Norm: 0.00032481 <>_0.2500 : 35.27505487 0.14862275j Residual Norm: 0.00034312 <>_0.2525 : 35.35726416 0.15406377j Residual Norm: 0.00036435 <>_0.2550 : 35.44244733 0.16094083j Residual Norm: 0.00038899 <>_0.2575 : 35.53113167 0.17003953j Residual Norm: 0.00041775 <>_0.2600 : 35.62379511 0.18299395j Residual Norm: 0.00045142 <>_0.2625 : 35.72008158 0.20328589j Residual Norm: 0.00049003 <>_0.2650 : 35.81492647 0.23747196j Residual Norm: 0.00052893 <>_0.2675 : 35.88697573 0.28647442j Residual Norm: 0.00054806 <>_0.2700 : 35.92142609 0.30487478j Residual Norm: 0.00052067 <>_0.2725 : 35.98474780 0.27311173j Residual Norm: 0.00048387 <>_0.2750 : 36.08964143 0.24785696j Residual Norm: 0.00048653 <>_0.2775 : 36.20911586 0.23988167j Residual Norm: 0.00051959 <>_0.2800 : 36.33466402 0.24281043j Residual Norm: 0.00056728 <>_0.2825 : 36.46595381 0.25304095j Residual Norm: 0.00062375 <>_0.2850 : 36.60465616 0.26977666j Residual Norm: 0.00068852 <>_0.2875 : 36.75320625 0.29414559j Residual Norm: 0.00076376 <>_0.2900 : 36.91477401 0.32932302j Residual Norm: 0.00085395 <>_0.2925 : 37.09343041 0.38180695j Residual Norm: 0.00096680 <>_0.2950 : 37.29378245 0.46475448j Residual Norm: 0.00111503 <>_0.2975 : 37.51731763 0.60589696j Residual Norm: 0.00131813 <>_0.3000 : 37.74232753 0.86331271j Residual Norm: 0.00160156 <>_0.3025 : 37.83847871 1.31931541j Residual Norm: 0.00199005 <>_0.3050 : 37.46778415 1.80277473j Residual Norm: 0.00250435 <>_0.3075 : 36.85509251 1.64345928j Residual Norm: 0.00313122 <>_0.3100 : 36.76431863 1.14232457j Residual Norm: 0.00378864 <>_0.3125 : 36.99117017 0.82778009j Residual Norm: 0.00444966 <>_0.3150 : 37.28261993 0.68672767j Residual Norm: 0.00514980 <>_0.3175 : 37.58060067 0.64898347j Residual Norm: 0.00595526 <>_0.3200 : 37.88137795 0.69102861j Residual Norm: 0.00691831 <>_0.3225 : 38.17909513 0.82907558j Residual Norm: 0.00805713 <>_0.3250 : 38.41547281 1.10260239j Residual Norm: 0.00940921 <>_0.3275 : 38.45988328 1.46141610j Residual Norm: 0.01123130 <>_0.3300 : 38.26598803 1.77227493j Residual Norm: 0.01346325 <>_0.3325 : 37.83596806 1.73728006j Residual Norm: 0.01495286 <>_0.3350 : 37.73091462 1.31917734j Residual Norm: 0.01529544 <>_0.3375 : 37.94140808 1.03105850j Residual Norm: 0.01496776 <>_0.3400 : 38.18083751 0.89111781j Residual Norm: 0.01466915 <>_0.3425 : 38.42658203 0.78499889j Residual Norm: 0.01458220 <>_0.3450 : 38.69565019 0.72236681j Residual Norm: 0.01381294 <>_0.3475 : 38.97836190 0.69596192j Residual Norm: 0.01278400 <>_0.3500 : 39.26663930 0.72568314j Residual Norm: 0.01279540 * Info * Processing 24 Fock builds... * Info * 123 gerade trial vectors in reduced space * Info * 123 ungerade trial vectors in reduced space * Info * 26.81 MB of memory used for subspace procedure on the master node * Info * 107.92 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 3.66e-03 and 1.63e-05 Operator: linear momentum (xyz) <>_0.2000 : 34.94809563 0.12641441j Residual Norm: 0.00002151 <>_0.2025 : 35.01810185 0.13153863j Residual Norm: 0.00002122 <>_0.2050 : 35.09046210 0.13802357j Residual Norm: 0.00002127 <>_0.2075 : 35.16472247 0.14707826j Residual Norm: 0.00002169 <>_0.2100 : 35.23798019 0.16014742j Residual Norm: 0.00002234 <>_0.2125 : 35.30394127 0.17220357j Residual Norm: 0.00002232 <>_0.2150 : 35.37087861 0.17140972j Residual Norm: 0.00002125 <>_0.2175 : 35.45060812 0.16745918j Residual Norm: 0.00002076 <>_0.2200 : 35.53755869 0.16779755j Residual Norm: 0.00002123 <>_0.2225 : 35.62813501 0.17159060j Residual Norm: 0.00002232 <>_0.2250 : 35.72151696 0.17797522j Residual Norm: 0.00002380 <>_0.2275 : 35.81673817 0.18652967j Residual Norm: 0.00002509 <>_0.2300 : 35.91307217 0.19456753j Residual Norm: 0.00002495 <>_0.2325 : 36.01474884 0.20045955j Residual Norm: 0.00002444 <>_0.2350 : 36.12346043 0.20770504j Residual Norm: 0.00002520 <>_0.2375 : 36.23816200 0.21735631j Residual Norm: 0.00002681 <>_0.2400 : 36.35901855 0.22937092j Residual Norm: 0.00002887 <>_0.2425 : 36.48691782 0.24401780j Residual Norm: 0.00003126 <>_0.2450 : 36.62314173 0.26199016j Residual Norm: 0.00003401 <>_0.2475 : 36.76939305 0.28450438j Residual Norm: 0.00003718 <>_0.2500 : 36.92795422 0.31359018j Residual Norm: 0.00004090 <>_0.2525 : 37.10192954 0.35271615j Residual Norm: 0.00004529 <>_0.2550 : 37.29552110 0.40811137j Residual Norm: 0.00005052 <>_0.2575 : 37.51402722 0.49168482j Residual Norm: 0.00005678 <>_0.2600 : 37.76192789 0.62776285j Residual Norm: 0.00006423 <>_0.2625 : 38.03098608 0.86812845j Residual Norm: 0.00007284 <>_0.2650 : 38.24196424 1.31042831j Residual Norm: 0.00008219 <>_0.2675 : 38.07065380 1.96738636j Residual Norm: 0.00009116 <>_0.2700 : 37.29057541 2.15570684j Residual Norm: 0.00009820 <>_0.2725 : 36.89426384 1.57968649j Residual Norm: 0.00010244 <>_0.2750 : 37.06592231 1.08692337j Residual Norm: 0.00010470 <>_0.2775 : 37.39241793 0.83472923j Residual Norm: 0.00010690 <>_0.2800 : 37.73578608 0.72103426j Residual Norm: 0.00011085 <>_0.2825 : 38.07754660 0.68209859j Residual Norm: 0.00011780 <>_0.2850 : 38.42468299 0.69073534j Residual Norm: 0.00012863 <>_0.2875 : 38.78904682 0.73880597j Residual Norm: 0.00014418 <>_0.2900 : 39.18425980 0.83051636j Residual Norm: 0.00016551 <>_0.2925 : 39.62587517 0.98343736j Residual Norm: 0.00019409 <>_0.2950 : 40.12995110 1.23782565j Residual Norm: 0.00023191 <>_0.2975 : 40.69941097 1.68094633j Residual Norm: 0.00028138 <>_0.3000 : 41.25032428 2.49046525j Residual Norm: 0.00034470 <>_0.3025 : 41.32980361 3.84564213j Residual Norm: 0.00042150 <>_0.3050 : 40.15727255 4.92152364j Residual Norm: 0.00050285 <>_0.3075 : 39.12122749 4.44510894j Residual Norm: 0.00056474 <>_0.3100 : 39.31315499 4.08307065j Residual Norm: 0.00057913 <>_0.3125 : 39.37204680 4.69330503j Residual Norm: 0.00055134 <>_0.3150 : 38.23317374 5.01930296j Residual Norm: 0.00052732 <>_0.3175 : 37.51417838 3.92378073j Residual Norm: 0.00054638 <>_0.3200 : 37.98116432 2.98392660j Residual Norm: 0.00061232 <>_0.3225 : 38.76356650 2.76015717j Residual Norm: 0.00071267 <>_0.3250 : 39.28073872 3.11764279j Residual Norm: 0.00084491 <>_0.3275 : 39.13429967 3.42071966j Residual Norm: 0.00102667 <>_0.3300 : 39.12155186 3.08556593j Residual Norm: 0.00127485 <>_0.3325 : 39.62969274 2.93851475j Residual Norm: 0.00151995 <>_0.3350 : 40.02952367 3.20574991j Residual Norm: 0.00170345 <>_0.3375 : 40.17093627 3.40690651j Residual Norm: 0.00187239 <>_0.3400 : 40.36038103 3.51109801j Residual Norm: 0.00210753 <>_0.3425 : 40.65904110 3.66695271j Residual Norm: 0.00254311 <>_0.3450 : 40.85923315 3.91897678j Residual Norm: 0.00309541 <>_0.3475 : 41.27139067 4.10019230j Residual Norm: 0.00345993 <>_0.3500 : 41.81117304 5.00372777j Residual Norm: 0.00365560 <>_0.2000 : 36.06065541 0.11833471j Residual Norm: 0.00001634 <>_0.2025 : 36.12594466 0.12331316j Residual Norm: 0.00001634 <>_0.2050 : 36.19326762 0.13010574j Residual Norm: 0.00001663 <>_0.2075 : 36.26187423 0.14045102j Residual Norm: 0.00001741 <>_0.2100 : 36.32745270 0.15642954j Residual Norm: 0.00001894 <>_0.2125 : 36.38076148 0.17073608j Residual Norm: 0.00002085 <>_0.2150 : 36.43367743 0.16619613j Residual Norm: 0.00002155 <>_0.2175 : 36.50320152 0.15688846j Residual Norm: 0.00002143 <>_0.2200 : 36.58108460 0.15368686j Residual Norm: 0.00002160 <>_0.2225 : 36.66184934 0.15558722j Residual Norm: 0.00002237 <>_0.2250 : 36.74364771 0.16178211j Residual Norm: 0.00002395 <>_0.2275 : 36.82306814 0.17174353j Residual Norm: 0.00002661 <>_0.2300 : 36.89707939 0.17791054j Residual Norm: 0.00002919 <>_0.2325 : 36.97665065 0.17543175j Residual Norm: 0.00002995 <>_0.2350 : 37.06529100 0.17388674j Residual Norm: 0.00003021 <>_0.2375 : 37.15840351 0.17560958j Residual Norm: 0.00003087 <>_0.2400 : 37.25446580 0.17948251j Residual Norm: 0.00003196 <>_0.2425 : 37.35348428 0.18481051j Residual Norm: 0.00003339 <>_0.2450 : 37.45583555 0.19138147j Residual Norm: 0.00003509 <>_0.2475 : 37.56202278 0.19927859j Residual Norm: 0.00003704 <>_0.2500 : 37.67266400 0.20883584j Residual Norm: 0.00003925 <>_0.2525 : 37.78853800 0.22071910j Residual Norm: 0.00004174 <>_0.2550 : 37.91064395 0.23617184j Residual Norm: 0.00004460 <>_0.2575 : 38.04020581 0.25759209j Residual Norm: 0.00004798 <>_0.2600 : 38.17829204 0.28988077j Residual Norm: 0.00005221 <>_0.2625 : 38.32343035 0.34345898j Residual Norm: 0.00005799 <>_0.2650 : 38.45990951 0.43796257j Residual Norm: 0.00006657 <>_0.2675 : 38.52285452 0.57598362j Residual Norm: 0.00007888 <>_0.2700 : 38.46703409 0.62037978j Residual Norm: 0.00009233 <>_0.2725 : 38.49198490 0.51183086j Residual Norm: 0.00010239 <>_0.2750 : 38.63498389 0.42056100j Residual Norm: 0.00010964 <>_0.2775 : 38.81341292 0.37820455j Residual Norm: 0.00011695 <>_0.2800 : 38.99993386 0.36431033j Residual Norm: 0.00012589 <>_0.2825 : 39.19123207 0.36609528j Residual Norm: 0.00013714 <>_0.2850 : 39.38913654 0.37804964j Residual Norm: 0.00015123 <>_0.2875 : 39.59647782 0.39834105j Residual Norm: 0.00016879 <>_0.2900 : 39.81646166 0.42728869j Residual Norm: 0.00019075 <>_0.2925 : 40.05274253 0.46715493j Residual Norm: 0.00021846 <>_0.2950 : 40.30944084 0.52303219j Residual Norm: 0.00025381 <>_0.2975 : 40.59002174 0.60540750j Residual Norm: 0.00029899 <>_0.3000 : 40.89035239 0.73486916j Residual Norm: 0.00035444 <>_0.3025 : 41.17136116 0.93440968j Residual Norm: 0.00040906 <>_0.3050 : 41.36280481 1.13295124j Residual Norm: 0.00042417 <>_0.3075 : 41.60633875 1.22292114j Residual Norm: 0.00038843 <>_0.3100 : 42.00540038 1.40066306j Residual Norm: 0.00037996 <>_0.3125 : 42.37294206 1.78397706j Residual Norm: 0.00042452 <>_0.3150 : 42.54125373 2.14949681j Residual Norm: 0.00046389 <>_0.3175 : 42.90040884 2.33430130j Residual Norm: 0.00046482 <>_0.3200 : 43.61262337 2.85224146j Residual Norm: 0.00049092 <>_0.3225 : 44.30258769 4.13403738j Residual Norm: 0.00058908 <>_0.3250 : 43.98359347 6.37944225j Residual Norm: 0.00075427 <>_0.3275 : 41.38590869 7.78863465j Residual Norm: 0.00097628 <>_0.3300 : 39.28844820 6.41409564j Residual Norm: 0.00125224 <>_0.3325 : 39.14558650 5.04252438j Residual Norm: 0.00154662 <>_0.3350 : 39.24855113 4.52918591j Residual Norm: 0.00169601 <>_0.3375 : 39.12782638 3.91068073j Residual Norm: 0.00169397 <>_0.3400 : 39.41568314 3.16272868j Residual Norm: 0.00177407 <>_0.3425 : 40.07449429 2.63288702j Residual Norm: 0.00203334 <>_0.3450 : 40.95176855 2.49990251j Residual Norm: 0.00234202 <>_0.3475 : 41.86342525 2.84753912j Residual Norm: 0.00270240 <>_0.3500 : 42.53431619 3.83577559j Residual Norm: 0.00320114 <>_0.2000 : 34.14815131 0.10477840j Residual Norm: 0.00002131 <>_0.2025 : 34.20490561 0.11498314j Residual Norm: 0.00002168 <>_0.2050 : 34.26458718 0.13160746j Residual Norm: 0.00002270 <>_0.2075 : 34.32420124 0.16108974j Residual Norm: 0.00002449 <>_0.2100 : 34.36743539 0.21112510j Residual Norm: 0.00002673 <>_0.2125 : 34.35954710 0.25434727j Residual Norm: 0.00002781 <>_0.2150 : 34.34456717 0.22649529j Residual Norm: 0.00002623 <>_0.2175 : 34.38560586 0.17982012j Residual Norm: 0.00002360 <>_0.2200 : 34.45153024 0.15434393j Residual Norm: 0.00002189 <>_0.2225 : 34.52177351 0.14517250j Residual Norm: 0.00002170 <>_0.2250 : 34.59070019 0.14711713j Residual Norm: 0.00002351 <>_0.2275 : 34.65197431 0.15735654j Residual Norm: 0.00002810 <>_0.2300 : 34.70025800 0.16156080j Residual Norm: 0.00003345 <>_0.2325 : 34.75503720 0.15063680j Residual Norm: 0.00003543 <>_0.2350 : 34.82248138 0.14128887j Residual Norm: 0.00003552 <>_0.2375 : 34.89429411 0.13744038j Residual Norm: 0.00003578 <>_0.2400 : 34.96755455 0.13690801j Residual Norm: 0.00003661 <>_0.2425 : 35.04196717 0.13823705j Residual Norm: 0.00003799 <>_0.2450 : 35.11778823 0.14076689j Residual Norm: 0.00003984 <>_0.2475 : 35.19536283 0.14423986j Residual Norm: 0.00004213 <>_0.2500 : 35.27505605 0.14862305j Residual Norm: 0.00004485 <>_0.2525 : 35.35726551 0.15406416j Residual Norm: 0.00004806 <>_0.2550 : 35.44244889 0.16094135j Residual Norm: 0.00005185 <>_0.2575 : 35.53113350 0.17004026j Residual Norm: 0.00005634 <>_0.2600 : 35.62379725 0.18299501j Residual Norm: 0.00006171 <>_0.2625 : 35.72008402 0.20328758j Residual Norm: 0.00006809 <>_0.2650 : 35.81492879 0.23747473j Residual Norm: 0.00007500 <>_0.2675 : 35.88697646 0.28647795j Residual Norm: 0.00007958 <>_0.2700 : 35.92142572 0.30487627j Residual Norm: 0.00007706 <>_0.2725 : 35.98474918 0.27311216j Residual Norm: 0.00007152 <>_0.2750 : 36.08964407 0.24785783j Residual Norm: 0.00007093 <>_0.2775 : 36.20911937 0.23988307j Residual Norm: 0.00007514 <>_0.2800 : 36.33466843 0.24281238j Residual Norm: 0.00008203 <>_0.2825 : 36.46595932 0.25304360j Residual Norm: 0.00009065 <>_0.2850 : 36.60466309 0.26978034j Residual Norm: 0.00010089 <>_0.2875 : 36.75321502 0.29415092j Residual Norm: 0.00011312 <>_0.2900 : 36.91478514 0.32933121j Residual Norm: 0.00012818 <>_0.2925 : 37.09344438 0.38182053j Residual Norm: 0.00014756 <>_0.2950 : 37.29379871 0.46477912j Residual Norm: 0.00017381 <>_0.2975 : 37.51732982 0.60594567j Residual Norm: 0.00021085 <>_0.3000 : 37.74230081 0.86341001j Residual Norm: 0.00026396 <>_0.3025 : 37.83827488 1.31943891j Residual Norm: 0.00033869 <>_0.3050 : 37.46731412 1.80250923j Residual Norm: 0.00044026 <>_0.3075 : 36.85517982 1.64263338j Residual Norm: 0.00056557 <>_0.3100 : 36.76507097 1.14180703j Residual Norm: 0.00069829 <>_0.3125 : 36.99214308 0.82771408j Residual Norm: 0.00083419 <>_0.3150 : 37.28371033 0.68704602j Residual Norm: 0.00098080 <>_0.3175 : 37.58185140 0.64975543j Residual Norm: 0.00115210 <>_0.3200 : 37.88283923 0.69254950j Residual Norm: 0.00136006 <>_0.3225 : 38.18062281 0.83204357j Residual Norm: 0.00161006 <>_0.3250 : 38.41598046 1.10830755j Residual Norm: 0.00191097 <>_0.3275 : 38.45541031 1.47073777j Residual Norm: 0.00231685 <>_0.3300 : 38.24847623 1.77780167j Residual Norm: 0.00282035 <>_0.3325 : 37.81995315 1.72138573j Residual Norm: 0.00318243 <>_0.3350 : 37.73301274 1.30144543j Residual Norm: 0.00331621 <>_0.3375 : 37.94938882 1.02137835j Residual Norm: 0.00334721 <>_0.3400 : 38.18938697 0.88565186j Residual Norm: 0.00346258 <>_0.3425 : 38.43581319 0.78375395j Residual Norm: 0.00359237 <>_0.3450 : 38.70217099 0.72395324j Residual Norm: 0.00344141 <>_0.3475 : 38.98349811 0.69744885j Residual Norm: 0.00320471 <>_0.3500 : 39.27131136 0.72737835j Residual Norm: 0.00330701 * Info * Processing 19 Fock builds... * Info * 142 gerade trial vectors in reduced space * Info * 142 ungerade trial vectors in reduced space * Info * 28.19 MB of memory used for subspace procedure on the master node * Info * 107.91 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 7.90e-04 and 1.38e-05 Operator: linear momentum (xyz) <>_0.2725 : 36.89426393 1.57968586j Residual Norm: 0.00001472 <>_0.2750 : 37.06592266 1.08692303j Residual Norm: 0.00001497 <>_0.2775 : 37.39241833 0.83472910j Residual Norm: 0.00001528 <>_0.2800 : 37.73578649 0.72103425j Residual Norm: 0.00001583 <>_0.2825 : 38.07754704 0.68209869j Residual Norm: 0.00001677 <>_0.2850 : 38.42468350 0.69073557j Residual Norm: 0.00001820 <>_0.2875 : 38.78904743 0.73880640j Residual Norm: 0.00002026 <>_0.2900 : 39.18426056 0.83051714j Residual Norm: 0.00002310 <>_0.2925 : 39.62587613 0.98343881j Residual Norm: 0.00002695 <>_0.2950 : 40.12995215 1.23782853j Residual Norm: 0.00003211 <>_0.2975 : 40.69941118 1.68095231j Residual Norm: 0.00003897 <>_0.3000 : 41.25031875 2.49047703j Residual Norm: 0.00004792 <>_0.3025 : 41.32977618 3.84565266j Residual Norm: 0.00005905 <>_0.3050 : 40.15723507 4.92148718j Residual Norm: 0.00007126 <>_0.3075 : 39.12124910 4.44505617j Residual Norm: 0.00008127 <>_0.3100 : 39.31320275 4.08306142j Residual Norm: 0.00008491 <>_0.3125 : 39.37206993 4.69333157j Residual Norm: 0.00008243 <>_0.3150 : 38.23316487 5.01930894j Residual Norm: 0.00008007 <>_0.3175 : 37.51419117 3.92376924j Residual Norm: 0.00008387 <>_0.3200 : 37.98119158 2.98393038j Residual Norm: 0.00009520 <>_0.3225 : 38.76358991 2.76018181j Residual Norm: 0.00011302 <>_0.3250 : 39.28073277 3.11767449j Residual Norm: 0.00013788 <>_0.3275 : 39.13429744 3.42070212j Residual Norm: 0.00017427 <>_0.3300 : 39.12161849 3.08558780j Residual Norm: 0.00022564 <>_0.3325 : 39.62971247 2.93862664j Residual Norm: 0.00027639 <>_0.3350 : 40.02943038 3.20580721j Residual Norm: 0.00031782 <>_0.3375 : 40.17093319 3.40694791j Residual Norm: 0.00036495 <>_0.3400 : 40.36029554 3.51119043j Residual Norm: 0.00042803 <>_0.3425 : 40.65865379 3.66712434j Residual Norm: 0.00051652 <>_0.3450 : 40.85880925 3.91801776j Residual Norm: 0.00062374 <>_0.3475 : 41.27280764 4.09968481j Residual Norm: 0.00070908 <>_0.3500 : 41.81196220 5.00563656j Residual Norm: 0.00077531 <>_0.2725 : 38.49198504 0.51183073j Residual Norm: 0.00001375 <>_0.2750 : 38.63498411 0.42056096j Residual Norm: 0.00001444 <>_0.2775 : 38.81341317 0.37820457j Residual Norm: 0.00001527 <>_0.2800 : 38.99993415 0.36431040j Residual Norm: 0.00001640 <>_0.2825 : 39.19123241 0.36609540j Residual Norm: 0.00001790 <>_0.2850 : 39.38913695 0.37804983j Residual Norm: 0.00001981 <>_0.2875 : 39.59647834 0.39834135j Residual Norm: 0.00002223 <>_0.2900 : 39.81646233 0.42728916j Residual Norm: 0.00002530 <>_0.2925 : 40.05274339 0.46715569j Residual Norm: 0.00002923 <>_0.2950 : 40.30944197 0.52303347j Residual Norm: 0.00003431 <>_0.2975 : 40.59002309 0.60540982j Residual Norm: 0.00004090 <>_0.3000 : 40.89035336 0.73487347j Residual Norm: 0.00004917 <>_0.3025 : 41.17135905 0.93441639j Residual Norm: 0.00005772 <>_0.3050 : 41.36279787 1.13295533j Residual Norm: 0.00006114 <>_0.3075 : 41.60633338 1.22292198j Residual Norm: 0.00005738 <>_0.3100 : 42.00539544 1.40066595j Residual Norm: 0.00005754 <>_0.3125 : 42.37293181 1.78398135j Residual Norm: 0.00006609 <>_0.3150 : 42.54123943 2.14949373j Residual Norm: 0.00007457 <>_0.3175 : 42.90040009 2.33429745j Residual Norm: 0.00007656 <>_0.3200 : 43.61261014 2.85224861j Residual Norm: 0.00008090 <>_0.3225 : 44.30254044 4.13405852j Residual Norm: 0.00009622 <>_0.3250 : 43.98344360 6.37940960j Residual Norm: 0.00012345 <>_0.3275 : 41.38581593 7.78833226j Residual Norm: 0.00016287 <>_0.3300 : 39.28870492 6.41381349j Residual Norm: 0.00021972 <>_0.3325 : 39.14599448 5.04252781j Residual Norm: 0.00028934 <>_0.3350 : 39.24872600 4.52940739j Residual Norm: 0.00032855 <>_0.3375 : 39.12799644 3.91080360j Residual Norm: 0.00034144 <>_0.3400 : 39.41583375 3.16291562j Residual Norm: 0.00036631 <>_0.3425 : 40.07475949 2.63316672j Residual Norm: 0.00041080 <>_0.3450 : 40.95201535 2.50050658j Residual Norm: 0.00047456 <>_0.3475 : 41.86343288 2.84863654j Residual Norm: 0.00056412 <>_0.3500 : 42.53319285 3.83753726j Residual Norm: 0.00068913 <>_0.2850 : 36.60466322 0.26978041j Residual Norm: 0.00001596 <>_0.2875 : 36.75321518 0.29415102j Residual Norm: 0.00001769 <>_0.2900 : 36.91478535 0.32933137j Residual Norm: 0.00001988 <>_0.2925 : 37.09344464 0.38182082j Residual Norm: 0.00002277 <>_0.2950 : 37.29379900 0.46477965j Residual Norm: 0.00002678 <>_0.2975 : 37.51732996 0.60594675j Residual Norm: 0.00003265 <>_0.3000 : 37.74229988 0.86341218j Residual Norm: 0.00004144 <>_0.3025 : 37.83826932 1.31944132j Residual Norm: 0.00005446 <>_0.3050 : 37.46730234 1.80250059j Residual Norm: 0.00007298 <>_0.3075 : 36.85518450 1.64261032j Residual Norm: 0.00009641 <>_0.3100 : 36.76509426 1.14179355j Residual Norm: 0.00012192 <>_0.3125 : 36.99217282 0.82771410j Residual Norm: 0.00014887 <>_0.3150 : 37.28374394 0.68705821j Residual Norm: 0.00017853 <>_0.3175 : 37.58189040 0.64978294j Residual Norm: 0.00021342 <>_0.3200 : 37.88288505 0.69260333j Residual Norm: 0.00025588 <>_0.3225 : 38.18066948 0.83214938j Residual Norm: 0.00030711 <>_0.3250 : 38.41598639 1.10851300j Residual Norm: 0.00036976 <>_0.3275 : 38.45522223 1.47107412j Residual Norm: 0.00045794 <>_0.3300 : 38.24778864 1.77796812j Residual Norm: 0.00057059 <>_0.3325 : 37.81936014 1.72071914j Residual Norm: 0.00065338 <>_0.3350 : 37.73312379 1.30072196j Residual Norm: 0.00068696 <>_0.3375 : 37.94973690 1.02094630j Residual Norm: 0.00069903 <>_0.3400 : 38.18981945 0.88537975j Residual Norm: 0.00073038 <>_0.3425 : 38.43630639 0.78371977j Residual Norm: 0.00076722 <>_0.3450 : 38.70252109 0.72406282j Residual Norm: 0.00075896 <>_0.3475 : 38.98379760 0.69754400j Residual Norm: 0.00074129 <>_0.3500 : 39.27162715 0.72747817j Residual Norm: 0.00078952 * Info * Processing 15 Fock builds... * Info * 157 gerade trial vectors in reduced space * Info * 157 ungerade trial vectors in reduced space * Info * 29.29 MB of memory used for subspace procedure on the master node * Info * 107.92 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 1.76e-04 and 1.38e-05 Operator: linear momentum (xyz) <>_0.3225 : 38.76359060 2.76018238j Residual Norm: 0.00001955 <>_0.3250 : 39.28073289 3.11767528j Residual Norm: 0.00002359 <>_0.3275 : 39.13429792 3.42070213j Residual Norm: 0.00003069 <>_0.3300 : 39.12162010 3.08558973j Residual Norm: 0.00004169 <>_0.3325 : 39.62971129 2.93863063j Residual Norm: 0.00005256 <>_0.3350 : 40.02942534 3.20580790j Residual Norm: 0.00006134 <>_0.3375 : 40.17093195 3.40694596j Residual Norm: 0.00006967 <>_0.3400 : 40.36029570 3.51118974j Residual Norm: 0.00008147 <>_0.3425 : 40.65864551 3.66713040j Residual Norm: 0.00010158 <>_0.3450 : 40.85879867 3.91798791j Residual Norm: 0.00012841 <>_0.3475 : 41.27285871 4.09967441j Residual Norm: 0.00015324 <>_0.3500 : 41.81198163 5.00571354j Residual Norm: 0.00017529 <>_0.3250 : 43.98343965 6.37940864j Residual Norm: 0.00002157 <>_0.3275 : 41.38581314 7.78832390j Residual Norm: 0.00002928 <>_0.3300 : 39.28871191 6.41380384j Residual Norm: 0.00004192 <>_0.3325 : 39.14600996 5.04252636j Residual Norm: 0.00005859 <>_0.3350 : 39.24873465 4.52941786j Residual Norm: 0.00006709 <>_0.3375 : 39.12800016 3.91081164j Residual Norm: 0.00006835 <>_0.3400 : 39.41583623 3.16292266j Residual Norm: 0.00007363 <>_0.3425 : 40.07476715 2.63317672j Residual Norm: 0.00008532 <>_0.3450 : 40.95202255 2.50052876j Residual Norm: 0.00010262 <>_0.3475 : 41.86343038 2.84867778j Residual Norm: 0.00012677 <>_0.3500 : 42.53314425 3.83760286j Residual Norm: 0.00015990 <>_0.3100 : 36.76509495 1.14179320j Residual Norm: 0.00002106 <>_0.3125 : 36.99217370 0.82771415j Residual Norm: 0.00002601 <>_0.3150 : 37.28374494 0.68705862j Residual Norm: 0.00003159 <>_0.3175 : 37.58189157 0.64978384j Residual Norm: 0.00003821 <>_0.3200 : 37.88288645 0.69260508j Residual Norm: 0.00004634 <>_0.3225 : 38.18067094 0.83215284j Residual Norm: 0.00005625 <>_0.3250 : 38.41598662 1.10851991j Residual Norm: 0.00006881 <>_0.3275 : 38.45521571 1.47108622j Residual Norm: 0.00008766 <>_0.3300 : 38.24776290 1.77797432j Residual Norm: 0.00011220 <>_0.3325 : 37.81933767 1.72069323j Residual Norm: 0.00013028 <>_0.3350 : 37.73312851 1.30069347j Residual Norm: 0.00013809 <>_0.3375 : 37.94975136 1.02092879j Residual Norm: 0.00014116 <>_0.3400 : 38.18983783 0.88536889j Residual Norm: 0.00014846 <>_0.3425 : 38.43632715 0.78371842j Residual Norm: 0.00015877 <>_0.3450 : 38.70253679 0.72406721j Residual Norm: 0.00016118 <>_0.3475 : 38.98381178 0.69754819j Residual Norm: 0.00016126 <>_0.3500 : 39.27164285 0.72748259j Residual Norm: 0.00017551 * Info * Processing 11 Fock builds... * Info * 167 gerade trial vectors in reduced space * Info * 168 ungerade trial vectors in reduced space * Info * 30.06 MB of memory used for subspace procedure on the master node * Info * 107.92 GB of memory available for the solver on the master node *** Iteration: 9 * Residuals (Max,Min): 9.82e-05 and 1.38e-05 Operator: linear momentum (xyz) <>_0.3425 : 40.65864531 3.66713054j Residual Norm: 0.00001669 <>_0.3450 : 40.85879859 3.91798694j Residual Norm: 0.00002139 <>_0.3475 : 41.27286067 4.09967450j Residual Norm: 0.00002623 <>_0.3500 : 41.81198184 5.00571696j Residual Norm: 0.00003108 <>_0.3450 : 40.95202285 2.50052973j Residual Norm: 0.00001897 <>_0.3475 : 41.86343025 2.84867961j Residual Norm: 0.00002371 <>_0.3500 : 42.53314202 3.83760579j Residual Norm: 0.00003012 <>_0.3300 : 38.24776209 1.77797450j Residual Norm: 0.00001882 <>_0.3325 : 37.81933697 1.72069237j Residual Norm: 0.00002198 <>_0.3350 : 37.73312871 1.30069254j Residual Norm: 0.00002345 <>_0.3375 : 37.94975187 1.02092823j Residual Norm: 0.00002405 <>_0.3400 : 38.18983845 0.88536857j Residual Norm: 0.00002531 <>_0.3425 : 38.43632784 0.78371840j Residual Norm: 0.00002713 <>_0.3450 : 38.70253732 0.72406735j Residual Norm: 0.00002783 <>_0.3475 : 38.98381227 0.69754832j Residual Norm: 0.00002829 <>_0.3500 : 39.27164341 0.72748272j Residual Norm: 0.00003135 * Info * Checkpoint written to file: alanine-cpp_rsp.h5 * Info * Time spent in writing checkpoint file: 0.02 sec *** Complex response converged in 9 iterations. Time: 69.70 sec * Info * Response solution vectors written to file: alanine-cpp.h5 Response Functions at Given Frequencies ======================================= MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2000 -0.30750763 -0.03120464j << x ; y >> 0.2000 -0.37582645 -0.04051625j << x ; z >> 0.2000 -1.36903390 0.07433976j << y ; x >> 0.2000 -0.52424927 -0.10787315j << y ; y >> 0.2000 -0.87688561 -0.12656348j << y ; z >> 0.2000 5.99136250 0.29510847j << z ; x >> 0.2000 2.79385801 -0.04807346j << z ; y >> 0.2000 -4.17126235 -0.10774172j << z ; z >> 0.2000 1.05212807 0.10438248j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2025 -0.32133828 -0.04945201j << x ; y >> 0.2025 -0.39416820 -0.06258747j << x ; z >> 0.2025 -1.33565962 0.11811941j << y ; x >> 0.2025 -0.57605163 -0.15531017j << y ; y >> 0.2025 -0.93743986 -0.18372078j << y ; z >> 0.2025 6.13651375 0.40742707j << z ; x >> 0.2025 2.77018713 -0.07073094j << z ; y >> 0.2025 -4.22703437 -0.13417631j << z ; z >> 0.2025 1.10207380 0.15151413j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2050 -0.33856307 -0.08280016j << x ; y >> 0.2050 -0.41665731 -0.10275351j << x ; z >> 0.2050 -1.29362970 0.19723421j << y ; x >> 0.2050 -0.63802362 -0.23984412j << y ; y >> 0.2050 -1.01026055 -0.28555526j << y ; z >> 0.2050 6.30642815 0.60625630j << z ; x >> 0.2050 2.74076901 -0.10957510j << z ; y >> 0.2050 -4.28921569 -0.17986150j << z ; z >> 0.2050 1.16218296 0.23548303j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2075 -0.35147418 -0.14683229j << x ; y >> 0.2075 -0.43396513 -0.17972082j << x ; z >> 0.2075 -1.26076429 0.34798024j << y ; x >> 0.2075 -0.69207508 -0.39924643j << y ; y >> 0.2075 -1.07356089 -0.47754805j << y ; z >> 0.2075 6.45912833 0.97951425j << z ; x >> 0.2075 2.71306996 -0.18075935j << z ; y >> 0.2075 -4.34867285 -0.26421454j << z ; z >> 0.2075 1.21461106 0.39373612j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2100 -0.31956177 -0.26008668j << x ; y >> 0.2100 -0.39722962 -0.31571254j << x ; z >> 0.2100 -1.33118287 0.61354157j << y ; x >> 0.2100 -0.64144651 -0.67858597j << y ; y >> 0.2100 -1.01080132 -0.81395956j << y ; z >> 0.2100 6.36961743 1.63210690j << z ; x >> 0.2100 2.72797774 -0.30357056j << z ; y >> 0.2100 -4.35599736 -0.41042104j << z ; z >> 0.2100 1.16367339 0.67098183j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2125 -0.15691966 -0.35478046j << x ; y >> 0.2125 -0.20287386 -0.42890858j << x ; z >> 0.2125 -1.70460197 0.83627879j << y ; x >> 0.2125 -0.28050901 -0.91587094j << y ; y >> 0.2125 -0.57431423 -1.09964862j << y ; z >> 0.2125 5.55961765 2.18718592j << z ; x >> 0.2125 2.87263681 -0.40925553j << z ; y >> 0.2125 -4.20604304 -0.53562640j << z ; z >> 0.2125 0.80596490 0.90704920j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2150 0.02914434 -0.27209060j << x ; y >> 0.2150 0.02002758 -0.32768734j << x ; z >> 0.2150 -2.13115544 0.64676255j << y ; x >> 0.2150 0.13181379 -0.73104122j << y ; y >> 0.2150 -0.07592754 -0.87679577j << y ; z >> 0.2150 4.63175335 1.76054287j << z ; x >> 0.2150 3.03649221 -0.33637108j << z ; y >> 0.2150 -4.03174031 -0.44533805j << z ; z >> 0.2150 0.39795052 0.72605827j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2175 0.08468026 -0.13832880j << x ; y >> 0.2175 0.08627949 -0.16352476j << x ; z >> 0.2175 -2.25241683 0.33904515j << y ; x >> 0.2175 0.22422805 -0.43059362j << y ; y >> 0.2175 0.03720041 -0.51438713j << y ; z >> 0.2175 4.45013768 1.06540548j << z ; x >> 0.2175 3.06110046 -0.21569190j << z ; y >> 0.2175 -4.02365689 -0.29701471j << z ; z >> 0.2175 0.30737470 0.43196772j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2200 0.08704848 -0.04775364j << x ; y >> 0.2200 0.08922902 -0.04859586j << x ; z >> 0.2200 -2.24811815 0.13272243j << y ; x >> 0.2200 0.18138758 -0.24709227j << y ; y >> 0.2200 -0.01252878 -0.29218567j << y ; z >> 0.2200 4.58540600 0.64303107j << z ; x >> 0.2200 3.02446408 -0.14684083j << z ; y >> 0.2200 -4.08752910 -0.21062392j << z ; z >> 0.2200 0.35166942 0.25617020j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2225 0.08576563 0.02015554j << x ; y >> 0.2225 0.08800605 0.04471466j << x ; z >> 0.2225 -2.23326504 -0.01941003j << y ; x >> 0.2225 0.12395995 -0.14415281j << y ; y >> 0.2225 -0.07996893 -0.16563171j << y ; z >> 0.2225 4.75709886 0.40900529j << z ; x >> 0.2225 2.97752591 -0.11566309j << z ; y >> 0.2225 -4.16156718 -0.16918347j << z ; z >> 0.2225 0.41101452 0.16521344j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2250 0.08272945 0.09453543j << x ; y >> 0.2250 0.08055876 0.15712462j << x ; z >> 0.2250 -2.21259147 -0.18416270j << y ; x >> 0.2250 0.07492398 -0.07671216j << y ; y >> 0.2250 -0.13865243 -0.07900338j << y ; z >> 0.2250 4.91196685 0.25886664j << z ; x >> 0.2250 2.93100389 -0.10541125j << z ; y >> 0.2250 -4.23206357 -0.15274799j << z ; z >> 0.2250 0.45894644 0.11944596j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2275 0.04152173 0.18835182j << x ; y >> 0.2275 0.00476432 0.30626543j << x ; z >> 0.2275 -2.10371939 -0.39123107j << y ; x >> 0.2275 0.02626389 -0.02275688j << y ; y >> 0.2275 -0.20312648 -0.00530146j << y ; z >> 0.2275 5.06841156 0.14168909j << z ; x >> 0.2275 2.88757210 -0.10785277j << z ; y >> 0.2275 -4.29387171 -0.15130819j << z ; z >> 0.2275 0.48751875 0.09888273j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2300 -0.07377476 0.22852669j << x ; y >> 0.2300 -0.19991774 0.36646470j << x ; z >> 0.2300 -1.82519388 -0.47607542j << y ; x >> 0.2300 -0.03329537 0.00727014j << y ; y >> 0.2300 -0.29163090 0.03292086j << y ; z >> 0.2300 5.25257660 0.08054873j << z ; x >> 0.2300 2.84793933 -0.11357349j << z ; y >> 0.2300 -4.34414719 -0.15044822j << z ; z >> 0.2300 0.49289052 0.08097465j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2325 -0.14795116 0.16671612j << x ; y >> 0.2325 -0.33850296 0.25484756j << x ; z >> 0.2325 -1.63591889 -0.32966069j << y ; x >> 0.2325 -0.07520189 0.00506706j << y ; y >> 0.2325 -0.35511538 0.01909190j << y ; z >> 0.2325 5.40103224 0.09415777j << z ; x >> 0.2325 2.80150072 -0.11736357j << z ; y >> 0.2325 -4.39888284 -0.14166434j << z ; z >> 0.2325 0.49613094 0.05245092j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2350 -0.14610042 0.10835845j << x ; y >> 0.2350 -0.35199494 0.14902531j << x ; z >> 0.2350 -1.61375251 -0.18924262j << y ; x >> 0.2350 -0.09150718 0.00083572j << y ; y >> 0.2350 -0.37973095 0.00280140j << y ; z >> 0.2350 5.49692996 0.11478860j << z ; x >> 0.2350 2.74348131 -0.12652461j << z ; y >> 0.2350 -4.46393614 -0.13688924j << z ; z >> 0.2350 0.50439032 0.02779924j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2375 -0.12069237 0.07946566j << x ; y >> 0.2375 -0.32936425 0.09244353j << x ; z >> 0.2375 -1.63951464 -0.11296189j << y ; x >> 0.2375 -0.09675687 0.00293009j << y ; y >> 0.2375 -0.39003477 -0.00286160j << y ; z >> 0.2375 5.57433870 0.12421941j << z ; x >> 0.2375 2.67532436 -0.14333528j << z ; y >> 0.2375 -4.53422824 -0.13896305j << z ; z >> 0.2375 0.50976169 0.00949206j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2400 -0.09094064 0.06804961j << x ; y >> 0.2400 -0.30354758 0.06429721j << x ; z >> 0.2400 -1.66868537 -0.07311937j << y ; x >> 0.2400 -0.09630883 0.00927492j << y ; y >> 0.2400 -0.39539776 -0.00230940j << y ; z >> 0.2400 5.64698212 0.12807275j << z ; x >> 0.2400 2.59563936 -0.16798995j << z ; y >> 0.2400 -4.60883625 -0.14652966j << z ; z >> 0.2400 0.50929887 -0.00578123j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2425 -0.05968771 0.06614139j << x ; y >> 0.2425 -0.28003393 0.05048208j << x ; z >> 0.2425 -1.69325594 -0.05073418j << y ; x >> 0.2425 -0.09082528 0.01871885j << y ; y >> 0.2425 -0.39762359 0.00153322j << y ; z >> 0.2425 5.71851842 0.13038849j << z ; x >> 0.2425 2.50117492 -0.20179866j << z ; y >> 0.2425 -4.68905175 -0.15920085j << z ; z >> 0.2425 0.50227712 -0.02052207j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2450 -0.02611586 0.07042192j << x ; y >> 0.2450 -0.25842237 0.04453642j << x ; z >> 0.2450 -1.71293525 -0.03677251j << y ; x >> 0.2450 -0.07961414 0.03141576j << y ; y >> 0.2450 -0.39667231 0.00766525j << y ; z >> 0.2450 5.79029729 0.13304352j << z ; x >> 0.2450 2.38739832 -0.24757764j << z ; y >> 0.2450 -4.77698233 -0.17773216j << z ; z >> 0.2450 0.48807991 -0.03658166j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2475 0.01139713 0.08001065j << x ; y >> 0.2475 -0.23735476 0.04371473j << x ; z >> 0.2475 -1.72848586 -0.02682129j << y ; x >> 0.2475 -0.06131842 0.04847555j << y ; y >> 0.2475 -0.39196433 0.01613044j << y ; z >> 0.2475 5.86324928 0.13704465j << z ; x >> 0.2475 2.24821023 -0.31017213j << z ; y >> 0.2475 -4.87542721 -0.20401579j << z ; z >> 0.2475 0.46564271 -0.05581549j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2500 0.05486369 0.09556074j << x ; y >> 0.2500 -0.21537578 0.04713082j << x ; z >> 0.2500 -1.74045398 -0.01840852j << y ; x >> 0.2500 -0.03389693 0.07207401j << y ; y >> 0.2500 -0.38257117 0.02771326j << y ; z >> 0.2500 5.93833424 0.14322770j << z ; x >> 0.2500 2.07526689 -0.39770327j << z ; y >> 0.2500 -4.98814090 -0.24151741j << z ; z >> 0.2500 0.43321767 -0.08066848j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2525 0.10680719 0.11926043j << x ; y >> 0.2525 -0.19095576 0.05513423j << x ; z >> 0.2525 -1.74897302 -0.00975298j << y ; x >> 0.2525 0.00560881 0.10608298j << y ; y >> 0.2525 -0.36714548 0.04407457j << y ; z >> 0.2525 6.01670134 0.15269286j << z ; x >> 0.2525 1.85699482 -0.52416018j << z ; y >> 0.2525 -5.12027429 -0.29638224j << z ; z >> 0.2525 0.38813499 -0.11496517j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2550 0.17049210 0.15564816j << x ; y >> 0.2550 -0.16235927 0.06939956j << x ; z >> 0.2550 -1.75375471 0.00099663j << y ; x >> 0.2550 0.06137008 0.15755842j << y ; y >> 0.2550 -0.34379004 0.06835697j << y ; z >> 0.2550 6.09979254 0.16730005j << z ; x >> 0.2550 1.57747971 -0.71484588j << z ; y >> 0.2550 -5.27887672 -0.37984836j << z ; z >> 0.2550 0.32653919 -0.16537379j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2575 0.24994350 0.21378625j << x ; y >> 0.2575 -0.12760053 0.09377135j << x ; z >> 0.2575 -1.75415186 0.01657935j << y ; x >> 0.2575 0.13874808 0.24009605j << y ; y >> 0.2575 -0.31006382 0.10666226j << y ; z >> 0.2575 6.18934934 0.19058259j << z ; x >> 0.2575 1.21650936 -1.01840180j << z ; y >> 0.2575 -5.47287910 -0.51362021j << z ; z >> 0.2575 0.24341892 -0.24454017j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2600 0.34846784 0.31246019j << x ; y >> 0.2600 -0.08507922 0.13652956j << x ; z >> 0.2600 -1.74959161 0.04209101j << y ; x >> 0.2600 0.24205447 0.38161028j << y ; y >> 0.2600 -0.26398047 0.17152594j << y ; z >> 0.2600 6.28684554 0.22977725j << z ; x >> 0.2600 0.75751696 -1.53456999j << z ; y >> 0.2600 -5.70953448 -0.74229910j << z ; z >> 0.2600 0.13467107 -0.37827029j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2625 0.45938258 0.49187122j << x ; y >> 0.2625 -0.03771604 0.21559486j << x ; z >> 0.2625 -1.74200281 0.08806918j << y ; x >> 0.2625 0.36075424 0.64171790j << y ; y >> 0.2625 -0.21018562 0.28970261j << y ; z >> 0.2625 6.38993799 0.30032379j << z ; x >> 0.2625 0.23671466 -2.47618257j << z ; y >> 0.2625 -5.97239970 -1.16115257j << z ; z >> 0.2625 0.00979300 -0.62154049j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2650 0.52058152 0.82796367j << x ; y >> 0.2650 -0.01329907 0.36492936j << x ; z >> 0.2650 -1.74756540 0.17422889j << y ; x >> 0.2650 0.40199084 1.13301362j << y ; y >> 0.2650 -0.19018508 0.51169901j << y ; z >> 0.2650 6.47506458 0.43136648j << z ; x >> 0.2650 -0.01645592 -4.24502617j << z ; y >> 0.2650 -6.11359031 -1.95010137j << z ; z >> 0.2650 -0.04604580 -1.07808538j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2675 0.27891532 1.33045892j << x ; y >> 0.2675 -0.12524417 0.58883697j << x ; z >> 0.2675 -1.83172902 0.30316658j << y ; x >> 0.2675 -0.01075563 1.86971276j << y ; y >> 0.2675 -0.37255410 0.84395745j << y ; z >> 0.2675 6.44549231 0.62669729j << z ; x >> 0.2675 1.33826257 -6.89239014j << z ; y >> 0.2675 -5.53224079 -3.13199896j << z ; z >> 0.2675 0.31322283 -1.76116021j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2700 -0.44269129 1.46648663j << x ; y >> 0.2700 -0.45290258 0.64850738j << x ; z >> 0.2700 -2.04027203 0.33741758j << y ; x >> 0.2700 -1.14121380 2.06053762j << y ; y >> 0.2700 -0.87528745 0.93202156j << y ; z >> 0.2700 6.23367172 0.68225334j << z ; x >> 0.2700 5.23874577 -7.59871632j << z ; y >> 0.2700 -3.80771065 -3.44332039j << z ; z >> 0.2700 1.32980023 -1.94299935j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2725 -0.87138409 1.00534295j << x ; y >> 0.2725 -0.64997314 0.44053344j << x ; z >> 0.2725 -2.17370489 0.21748821j << y ; x >> 0.2725 -1.84291050 1.36234120j << y ; y >> 0.2725 -1.18445030 0.62226129j << y ; z >> 0.2725 6.13611960 0.50974670j << z ; x >> 0.2725 7.59621684 -5.14222018j << z ; y >> 0.2725 -2.77147961 -2.33640925j << z ; z >> 0.2725 1.94845806 -1.30829380j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2750 -0.86410708 0.60703967j << x ; y >> 0.2750 -0.65246953 0.26058592j << x ; z >> 0.2750 -2.19518072 0.11391179j << y ; x >> 0.2750 -1.90549870 0.75484766j << y ; y >> 0.2750 -1.20549505 0.35383198j << y ; z >> 0.2750 6.20795514 0.36236818j << z ; x >> 0.2750 7.65712100 -3.01615180j << z ; y >> 0.2750 -2.76080342 -1.37629565j << z ; z >> 0.2750 1.97473929 -0.75859183j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2775 -0.74409660 0.39380781j << x ; y >> 0.2775 -0.60526959 0.16338380j << x ; z >> 0.2775 -2.18804599 0.05833478j << y ; x >> 0.2775 -1.81012456 0.41816016j << y ; y >> 0.2775 -1.15361865 0.20766187j << y ; z >> 0.2775 6.32592829 0.28719537j << z ; x >> 0.2775 7.13254823 -1.86503805j << z ; y >> 0.2775 -3.00816096 -0.85145434j << z ; z >> 0.2775 1.85045398 -0.46033712j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2800 -0.62028035 0.28524597j << x ; y >> 0.2800 -0.55728363 0.11282546j << x ; z >> 0.2800 -2.18029222 0.03022561j << y ; x >> 0.2800 -1.72055914 0.23167928j << y ; y >> 0.2800 -1.10168629 0.13003153j << y ; z >> 0.2800 6.44901632 0.25390974j << z ; x >> 0.2800 6.60094237 -1.26227796j << z ; y >> 0.2800 -3.25347013 -0.57033345j << z ; z >> 0.2800 1.72503592 -0.30342045j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2825 -0.50886103 0.23043751j << x ; y >> 0.2825 -0.51591179 0.08598796j << x ; z >> 0.2825 -2.17587761 0.01679244j << y ; x >> 0.2825 -1.66362067 0.11792610j << y ; y >> 0.2825 -1.06102674 0.08667851j << y ; z >> 0.2825 6.57195934 0.24375519j << z ; x >> 0.2825 6.15090224 -0.93660016j << z ; y >> 0.2825 -3.45591982 -0.41083393j << z ; z >> 0.2825 1.62147795 -0.21784200j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2850 -0.40678721 0.20630278j << x ; y >> 0.2850 -0.47997763 0.07236410j << x ; z >> 0.2850 -2.17363936 0.01266863j << y ; x >> 0.2850 -1.63848001 0.03967446j << y ; y >> 0.2850 -1.03034211 0.06158767j << y ; z >> 0.2850 6.69718309 0.24908487j << z ; x >> 0.2850 5.77010839 -0.76292416j << z ; y >> 0.2850 -3.61963711 -0.31612941j << z ; z >> 0.2850 1.53686226 -0.17132901j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2875 -0.30805703 0.20346420j << x ; y >> 0.2875 -0.44705255 0.06748202j << x ; z >> 0.2875 -2.17140978 0.01641910j << y ; x >> 0.2875 -1.64124314 -0.02181993j << y ; y >> 0.2875 -1.00662436 0.04736478j << y ; z >> 0.2875 6.82889709 0.26832471j << z ; x >> 0.2875 5.43195754 -0.68679314j << z ; y >> 0.2875 -3.75478412 -0.26064644j << z ; z >> 0.2875 1.46417090 -0.15002727j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2900 -0.20645876 0.22005638j << x ; y >> 0.2900 -0.41470714 0.07003671j << x ; z >> 0.2900 -2.16664953 0.02939618j << y ; x >> 0.2900 -1.66951847 -0.07758617j << y ; y >> 0.2900 -0.98705908 0.04064186j << y ; z >> 0.2900 6.97202335 0.30423095j << z ; x >> 0.2900 5.11056363 -0.69004702j << z ; y >> 0.2900 -3.87074246 -0.23435919j << z ; z >> 0.2900 1.39693290 -0.14947448j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2925 -0.09572765 0.26049783j << x ; y >> 0.2925 -0.38059147 0.08113373j << x ; z >> 0.2925 -2.15637857 0.05621842j << y ; x >> 0.2925 -1.72304214 -0.13611083j << y ; y >> 0.2925 -0.96910764 0.04019172j << y ; z >> 0.2925 7.13255279 0.36488964j << z ; x >> 0.2925 4.78198971 -0.78096998j << z ; y >> 0.2925 -3.97553663 -0.23766533j << z ; z >> 0.2925 1.32904317 -0.17237791j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2950 0.02985854 0.33825103j << x ; y >> 0.2950 -0.34260150 0.10505465j << x ; z >> 0.2950 -2.13755984 0.10739090j << y ; x >> 0.2950 -1.80352011 -0.20675835j << y ; y >> 0.2950 -0.95021291 0.04625812j << y ; z >> 0.2950 7.31720174 0.46794077j << z ; x >> 0.2950 4.42639101 -1.00136593j << z ; y >> 0.2950 -4.07532161 -0.28290391j << z ; z >> 0.2950 1.25553252 -0.23077284j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2975 0.17004213 0.48461562j << x ; y >> 0.2975 -0.30062245 0.15211731j << x ; z >> 0.2975 -2.11047042 0.20598972j << y ; x >> 0.2975 -1.91348266 -0.30377153j << y ; y >> 0.2975 -0.92730142 0.06056938j << y ; z >> 0.2975 7.52910565 0.65137279j << z ; x >> 0.2975 4.04771621 -1.45598561j << z ; y >> 0.2975 -4.16843431 -0.40369817j << z ; z >> 0.2975 1.17825088 -0.35444084j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3000 0.28948036 0.76473168j << x ; y >> 0.3000 -0.26601301 0.24405625j << x ; z >> 0.3000 -2.09689901 0.40085914j << y ; x >> 0.3000 -2.05006639 -0.45223178j << y ; y >> 0.3000 -0.89568220 0.08729412j << y ; z >> 0.3000 7.74318292 0.99679007j << z ; x >> 0.3000 3.77893388 -2.36704013j << z ; y >> 0.3000 -4.21274721 -0.67316272j << z ; z >> 0.3000 1.13601669 -0.60600865j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3025 0.20670216 1.24086452j << x ; y >> 0.3025 -0.29815966 0.40276254j << x ; z >> 0.3025 -2.21560675 0.75717745j << y ; x >> 0.3025 -2.18102335 -0.68360059j << y ; y >> 0.3025 -0.84710363 0.13849315j << y ; z >> 0.3025 7.79309013 1.63895201j << z ; x >> 0.3025 4.28171207 -3.93465197j << z ; y >> 0.3025 -4.00100585 -1.16390700j << z ; z >> 0.3025 1.31700588 -1.03755148j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3050 -0.39093277 1.57209005j << x ; y >> 0.3050 -0.50335142 0.51983363j << x ; z >> 0.3050 -2.75031081 1.10603636j << y ; x >> 0.3050 -2.25355954 -0.95845745j << y ; y >> 0.3050 -0.78478297 0.24947142j << y ; z >> 0.3050 7.14994563 2.42232864j << z ; x >> 0.3050 6.67902230 -4.88086358j << z ; y >> 0.3050 -3.17932556 -1.50475871j << z ; z >> 0.3050 2.01293094 -1.27752842j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3075 -0.95619526 1.21258582j << x ; y >> 0.3075 -0.70910478 0.40931728j << x ; z >> 0.3075 -3.47192510 0.89803856j << y ; x >> 0.3075 -2.38962446 -1.26498901j << y ; y >> 0.3075 -0.74654506 0.43828463j << y ; z >> 0.3075 5.94943130 2.24962431j << z ; x >> 0.3075 8.96835792 -3.17444465j << z ; y >> 0.3075 -2.34161102 -1.13178978j << z ; z >> 0.3075 2.62088435 -0.84331592j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3100 -0.99709744 0.73841228j << x ; y >> 0.3100 -0.74602574 0.26006796j << x ; z >> 0.3100 -3.78108929 0.42000172j << y ; x >> 0.3100 -2.54862831 -1.90885056j << y ; y >> 0.3100 -0.74699212 0.75737101j << y ; z >> 0.3100 5.51786377 1.39296388j << z ; x >> 0.3100 9.28575871 -0.72642819j << z ; y >> 0.3100 -1.92033039 -0.77113587j << z ; z >> 0.3100 2.76318099 -0.35562563j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3125 -0.81069172 0.45028829j << x ; y >> 0.3125 -0.73125024 0.18035987j << x ; z >> 0.3125 -3.87316145 0.07729171j << y ; x >> 0.3125 -2.13926739 -3.03091869j << y ; y >> 0.3125 -1.02100455 1.28515465j << y ; z >> 0.3125 5.62125662 0.78335271j << z ; x >> 0.3125 8.13646051 1.50235987j << z ; y >> 0.3125 -1.20972079 -0.75244553j << z ; z >> 0.3125 2.77668024 -0.02445606j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3150 -0.53378391 0.33576505j << x ; y >> 0.3150 -0.73872676 0.11990801j << x ; z >> 0.3150 -3.95859797 -0.16163215j << y ; x >> 0.3150 -0.51283326 -3.56561249j << y ; y >> 0.3150 -1.87571653 1.53299338j << y ; z >> 0.3150 5.82383205 0.43574516j << z ; x >> 0.3150 5.31897601 2.39700123j << z ; y >> 0.3150 0.38869355 -0.27567872j << z ; z >> 0.3150 2.79465110 0.23102258j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3175 -0.26995870 0.38982588j << x ; y >> 0.3175 -0.74305137 0.02210405j << x ; z >> 0.3175 -4.09652310 -0.37980707j << y ; x >> 0.3175 0.71586215 -2.54135784j << y ; y >> 0.3175 -2.54998102 1.04856323j << y ; z >> 0.3175 5.98612352 0.22673412j << z ; x >> 0.3175 2.95701222 0.87827292j << z ; y >> 0.3175 1.99413842 1.50243893j << z ; z >> 0.3175 2.87358951 0.49188813j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3200 -0.05498689 0.53976380j << x ; y >> 0.3200 -0.71442486 -0.12158975j << x ; z >> 0.3200 -4.30177654 -0.65027692j << y ; x >> 0.3200 0.81380586 -1.48979979j << y ; y >> 0.3200 -2.70092986 0.56798957j << y ; z >> 0.3200 6.07793598 0.05036258j << z ; x >> 0.3200 1.99913302 -1.23766530j << z ; y >> 0.3200 3.13220958 4.13880282j << z ; z >> 0.3200 3.00938333 0.90080989j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3225 0.11862229 0.80756683j << x ; y >> 0.3225 -0.59454661 -0.36820194j << x ; z >> 0.3225 -4.56338783 -1.06743002j << y ; x >> 0.3225 0.58471482 -0.88366784j << y ; y >> 0.3225 -2.72406353 0.33901420j << y ; z >> 0.3225 6.10773437 -0.16516365j << z ; x >> 0.3225 1.72427076 -3.74163829j << z ; y >> 0.3225 3.72623028 8.23367411j << z ; z >> 0.3225 3.04567344 1.65627981j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3250 0.10617332 1.24216649j << x ; y >> 0.3250 -0.09191240 -0.71255291j << x ; z >> 0.3250 -4.78136560 -1.76914945j << y ; x >> 0.3250 0.37884598 -0.50936525j << y ; y >> 0.3250 -2.84713804 0.29598905j << y ; z >> 0.3250 6.09139466 -0.50971979j << z ; x >> 0.3250 3.05650364 -7.14333606j << z ; y >> 0.3250 1.41666194 14.54210189j << z ; z >> 0.3250 2.36235194 2.83928028j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3275 -0.33223339 1.53508858j << x ; y >> 0.3275 1.10266598 -0.39579527j << x ; z >> 0.3275 -4.66698789 -2.81312034j << y ; x >> 0.3275 0.25473372 -0.10376104j << y ; y >> 0.3275 -3.24513553 0.27311518j << y ; z >> 0.3275 6.15646654 -1.16047262j << z ; x >> 0.3275 7.71883875 -8.89687370j << z ; y >> 0.3275 -7.27742363 18.17342313j << z ; z >> 0.3275 0.22817148 3.07773751j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3300 -0.77138835 1.25606682j << x ; y >> 0.3300 1.61218555 1.33557378j << x ; z >> 0.3300 -3.76128872 -3.98963107j << y ; x >> 0.3300 -0.03841213 0.54090823j << y ; y >> 0.3300 -3.95958242 -0.04361472j << y ; z >> 0.3300 6.86642114 -2.10698961j << z ; x >> 0.3300 11.40603589 -6.13926179j << z ; y >> 0.3300 -14.67982292 13.60334259j << z ; z >> 0.3300 -0.94364807 1.04495415j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3325 -0.70011489 0.53666364j << x ; y >> 0.3325 0.43318153 2.93782760j << x ; z >> 0.3325 -1.98799880 -4.08106862j << y ; x >> 0.3325 -0.86755494 1.26470777j << y ; y >> 0.3325 -4.63851122 -1.26981421j << y ; z >> 0.3325 8.43464039 -2.21956686j << z ; x >> 0.3325 11.69825850 -3.22238439j << z ; y >> 0.3325 -16.38248595 8.10941280j << z ; z >> 0.3325 0.09844713 -0.36161848j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3350 0.65916545 0.11085406j << x ; y >> 0.3350 -1.78839734 3.33354622j << x ; z >> 0.3350 -1.24843534 -3.09674239j << y ; x >> 0.3350 -2.58948202 1.55305430j << y ; y >> 0.3350 -3.68409022 -2.92055141j << y ; z >> 0.3350 9.40104203 -1.25611714j << z ; x >> 0.3350 10.97162466 -1.75064958j << z ; y >> 0.3350 -15.71155322 4.52011941j << z ; z >> 0.3350 1.02056232 -0.29658517j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3375 2.02956947 1.98727236j << x ; y >> 0.3375 -3.64929748 1.30449686j << x ; z >> 0.3375 -1.20018435 -2.81775732j << y ; x >> 0.3375 -4.41339002 0.03324254j << y ; y >> 0.3375 -1.96334783 -2.40326846j << y ; z >> 0.3375 9.53137723 -0.22090927j << z ; x >> 0.3375 10.27698183 -1.22447824j << z ; y >> 0.3375 -14.53830660 2.68372327j << z ; z >> 0.3375 1.32284148 -0.01321043j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3400 0.52682257 4.06372278j << x ; y >> 0.3400 -2.46781771 -0.96501674j << x ; z >> 0.3400 -0.50928392 -2.73169490j << y ; x >> 0.3400 -4.29863859 -2.00556117j << y ; y >> 0.3400 -2.35752799 -1.07225604j << y ; z >> 0.3400 9.03317488 0.41533520j << z ; x >> 0.3400 9.95071878 -1.13077965j << z ; y >> 0.3400 -13.74137098 1.78758138j << z ; z >> 0.3400 1.38359915 0.16685402j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3425 -1.18033481 3.64446782j << x ; y >> 0.3425 -0.70623329 -0.81450704j << x ; z >> 0.3425 0.08283045 -1.88856709j << y ; x >> 0.3425 -3.69772548 -2.84409373j << y ; y >> 0.3425 -3.57696874 -1.10459721j << y ; z >> 0.3425 8.52334364 0.39468389j << z ; x >> 0.3425 9.90780764 -1.13635446j << z ; y >> 0.3425 -13.26460780 1.19117278j << z ; z >> 0.3425 1.38149226 0.25339422j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3450 -1.38871547 2.93509225j << x ; y >> 0.3450 -0.02455720 0.05780143j << x ; z >> 0.3450 0.07680030 -1.04612298j << y ; x >> 0.3450 -3.55582691 -3.44575951j << y ; y >> 0.3450 -4.53569787 -1.87766956j << y ; z >> 0.3450 8.26597460 0.14619981j << z ; x >> 0.3450 10.14484371 -1.07123464j << z ; y >> 0.3450 -12.97213573 0.74643399j << z ; z >> 0.3450 1.34897083 0.28424002j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3475 -1.03644212 2.94438184j << x ; y >> 0.3475 0.20874561 0.97894647j << x ; z >> 0.3475 -0.10265264 -0.42071429j << y ; x >> 0.3475 -3.80705318 -4.36242146j << y ; y >> 0.3475 -5.35039445 -3.24398037j << y ; z >> 0.3475 8.15495608 -0.25272754j << z ; x >> 0.3475 10.34669478 -0.72561817j << z ; y >> 0.3475 -12.80883418 0.36669344j << z ; z >> 0.3475 1.34357937 0.24492766j MagDip LinMom Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3500 -0.87176448 3.90212740j << x ; y >> 0.3500 0.04268613 2.24134532j << x ; z >> 0.3500 -0.34832541 0.15834547j << y ; x >> 0.3500 -3.88598673 -6.50187235j << y ; y >> 0.3500 -5.65065009 -5.62545386j << y ; z >> 0.3500 8.26371719 -0.84340165j << z ; x >> 0.3500 10.32941586 -0.40807875j << z ; y >> 0.3500 -12.74421308 0.02400863j << z ; z >> 0.3500 1.39691384 0.21213664j Circular Dichroism Spectrum =========================== Reference: A. Jiemchooroj and P. Norman, J. Chem. Phys. 126, 134102 (2007). Frequency[a.u.] Frequency[eV] Delta_epsilon[L mol^-1 cm^-1] --------------------------------------------------------------------- 0.2000 5.44228 -0.34885199 0.2025 5.51031 -0.53360390 0.2050 5.57833 -0.86826331 0.2075 5.64636 -1.50715981 0.2100 5.71439 -2.63385094 0.2125 5.78242 -3.57688991 0.2150 5.85045 -2.76299807 0.2175 5.91848 -1.44249372 0.2200 5.98650 -0.54739475 0.2225 6.05453 0.12897452 0.2250 6.12256 0.88202272 0.2275 6.19059 1.84231039 0.2300 6.25862 2.23758041 0.2325 6.32665 1.55691874 0.2350 6.39468 0.90803735 0.2375 6.46270 0.56260073 0.2400 6.53073 0.39180593 0.2425 6.59876 0.30812135 0.2450 6.66679 0.27122045 0.2475 6.73482 0.26351028 0.2500 6.80285 0.27840857 0.2525 6.87088 0.31607582 0.2550 6.93890 0.38313036 0.2575 7.00693 0.49602804 0.2600 7.07496 0.69080715 0.2625 7.14299 1.04574841 0.2650 7.21102 1.70929414 0.2675 7.27905 2.70044962 0.2700 7.34707 2.97655257 0.2725 7.41510 2.08655506 0.2750 7.48313 1.32181085 0.2775 7.55116 0.92224001 0.2800 7.61919 0.73093721 0.2825 7.68722 0.64871263 0.2850 7.75525 0.63098712 0.2875 7.82327 0.65869546 0.2900 7.89130 0.72679903 0.2925 7.95933 0.83846090 0.2950 8.02736 1.00460006 0.2975 8.09539 1.24643030 0.3000 8.16342 1.60761525 0.3025 8.23144 2.23355508 0.3050 8.29947 3.55501980 0.3075 8.36750 5.27701826 0.3100 8.43553 7.45043531 0.3125 8.50356 11.18055648 0.3150 8.57159 13.72115731 0.3175 8.63962 12.61352379 0.3200 8.70764 13.12508886 0.3225 8.77567 18.31547874 0.3250 8.84370 28.60464273 0.3275 8.91173 31.92750509 0.3300 8.97976 14.75116984 0.3325 9.04779 -7.15384048 0.3350 9.11581 -20.29820778 0.3375 9.18384 -2.80467835 0.3400 9.25187 20.63825498 0.3425 9.31990 18.25277298 0.3450 9.38793 8.76718330 0.3475 9.45596 -0.35725036 0.3500 9.52399 -9.87496941 !========================================================================================================================! ! VeloxChem execution completed at Tue Jun 16 11:31:25 2026. ! !========================================================================================================================! ! Total execution time is 75.15 sec. ! !========================================================================================================================! ! Rinkevicius, Z.; Li, X.; Vahtras, O.; Ahmadzadeh, K.; Brand, M.; Ringholm, M.; ! ! List, N. H.; Scheurer, M.; Scott, M.; Dreuw, A.; Norman, P. ! ! VeloxChem: A Python-driven Density-functional Theory Program for Spectroscopy ! ! Simulations in High-performance Computing Environments. ! ! WIREs Comput Mol Sci 2020, 10 (5), e1457. ! !========================================================================================================================!