mirror of https://github.com/QMCPACK/qmcpack.git
2196 lines
130 KiB
Plaintext
2196 lines
130 KiB
Plaintext
Date: 24/08/2020 11:55:05
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===============
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Quantum Package
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===============
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Git Commit: ezfio fix
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Git Date : Mon Aug 3 13:02:51 2020 -0500
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Git SHA1 : 5c821e525d10065cea402500659d839116087880
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EZFIO Dir : C2.ezfio
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Task server running : tcp://127.0.1.1:41279
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.060333 GB ] [ VIRT MEM : 1.815895 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000220 s ] [ CPU TIME: 0.015731 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.060333 GB ] [ VIRT MEM : 1.815895 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000390 s ] [ CPU TIME: 0.015841 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.060333 GB ] [ VIRT MEM : 1.815895 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000555 s ] [ CPU TIME: 0.015946 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.061268 GB ] [ VIRT MEM : 2.280792 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001590 s ] [ CPU TIME: 0.019081 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.061268 GB ] [ VIRT MEM : 2.280792 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002322 s ] [ CPU TIME: 0.023816 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.061268 GB ] [ VIRT MEM : 2.280792 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002752 s ] [ CPU TIME: 0.026358 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.061268 GB ] [ VIRT MEM : 2.280792 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.003382 s ] [ CPU TIME: 0.030098 s ] <<<<< ..
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* mo_num 58
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Read mo_coef
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.061562 GB ] [ VIRT MEM : 2.280792 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.007102 s ] [ CPU TIME: 0.054109 s ] <<<<< ..
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* mo_label Canonical
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* Number of determinants 240
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.061562 GB ] [ VIRT MEM : 2.280792 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.007928 s ] [ CPU TIME: 0.059351 s ] <<<<< ..
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* Dimension of the psi arrays 100000
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* N_int 1
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.. >>>>> [ IO READ: is_complex ] <<<<< ..
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.. >>>>> [ RES MEM : 0.061562 GB ] [ VIRT MEM : 2.280792 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.008673 s ] [ CPU TIME: 0.064005 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.061562 GB ] [ VIRT MEM : 2.280792 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.009244 s ] [ CPU TIME: 0.067616 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.061562 GB ] [ VIRT MEM : 2.280792 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.009797 s ] [ CPU TIME: 0.071075 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.063538 GB ] [ VIRT MEM : 2.282291 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.012672 s ] [ CPU TIME: 0.090474 s ] <<<<< ..
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Read psi_coef 240 1
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* Saved determinants 240
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.070656 GB ] [ VIRT MEM : 2.357471 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.021400 s ] [ CPU TIME: 0.149674 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.070656 GB ] [ VIRT MEM : 2.357471 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.021802 s ] [ CPU TIME: 0.152149 s ] <<<<< ..
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#QP -> QMCPACK
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do_pseudo True
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multi_det True
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ao_num 68
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mo_num 58
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elec_alpha_num 4
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elec_beta_num 4
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elec_tot_num 8
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spin_multiplicity 1
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nucl_num 2
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Atomic coord in Bohr
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C 6 0.0 0.0 0.0
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C 6 2.348041401555826 0.0 0.0
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BEGIN_BASIS_SET
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C
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S 9
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1 0.051344 0.013991
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2 0.102619 0.169852
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3 0.205100 0.397529
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4 0.409924 0.380369
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5 0.819297 0.180113
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6 1.637494 -0.033512
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7 3.272791 -0.121499
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8 6.541187 0.015176
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9 13.073594 -0.000705
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S 1
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1 0.921552 1.000000
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S 1
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1 0.132800 1.000000
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P 9
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1 0.029281 0.001787
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2 0.058547 0.050426
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3 0.117063 0.191634
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4 0.234064 0.302667
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5 0.468003 0.289868
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6 0.935757 0.210979
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7 1.871016 0.112024
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8 3.741035 0.054425
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9 7.480076 0.021931
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P 1
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1 0.126772 1.000000
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P 1
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1 0.376742 1.000000
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D 1
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1 0.329486 1.000000
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D 1
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1 1.141611 1.000000
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F 1
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1 0.773485 1.000000
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END_BASIS_SET
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BEGIN_MO
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1 2 3 4
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C s -6.688469455855170e-01 6.572317100626480e-01 4.426386774528720e-14 -9.241633674199130e-14
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C s 1.223933736063460e-02 4.077910568402450e-03 -1.185253626708450e-16 -5.885561251100480e-16
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C s 1.612705109852290e-01 6.353833071396840e-02 2.634844398356280e-14 -6.818466950754160e-14
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C x -2.858141199119200e-01 -2.802963741389500e-01 -1.298649811952930e-13 2.751444849629500e-13
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C y -1.917029650261390e-14 -1.821957309457760e-14 -6.459195111423049e-01 5.777665882429990e-02
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C z 3.265700233271960e-14 3.785248882214590e-14 -5.777665882430110e-02 -6.459195111422900e-01
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C x 8.568376130435700e-02 1.232104510285780e-02 9.537882133541461e-15 -2.492685243209330e-14
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C y 6.492104265874290e-15 2.360104966953590e-15 5.233407820470150e-02 -4.681215119156130e-03
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C z -8.422101830414130e-15 -2.831768175579430e-15 4.681215119157940e-03 5.233407820472950e-02
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C x 5.092398606060340e-02 -1.976965024775080e-03 9.037297079056430e-15 -2.199762113076630e-14
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C y 1.453854372590060e-15 1.060073952120560e-15 1.656492232609810e-02 -1.481710722738990e-03
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C z -2.260676993404500e-15 -3.350141373814950e-15 1.481710722739600e-03 1.656492232610390e-02
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C xx -1.050256568498640e-02 -6.261957555957170e-03 -2.140050218247670e-16 1.906953041765420e-18
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C yy 5.251282842491100e-03 3.130978777978970e-03 -2.898409902131950e-15 -4.191827181459390e-15
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C zz 5.251282842495380e-03 3.130978777978190e-03 3.112414923956720e-15 4.189920228417620e-15
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C xy -7.989850320159100e-16 -1.507952217768300e-15 -2.651673089980130e-02 2.371887035312710e-03
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C xz 3.699693979842970e-15 2.524588787637720e-15 -2.371887035309830e-03 -2.651673089977270e-02
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C yz 6.881455757119340e-17 2.228790392442700e-17 4.575614515623550e-15 -3.183261902155550e-15
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C xx -1.571829067480690e-02 -3.578013177765720e-03 -2.065941999412990e-15 4.572325967652160e-15
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C yy 7.859145337403790e-03 1.789006588882800e-03 4.002062183749510e-16 -3.234409199056330e-15
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C zz 7.859145337403129e-03 1.789006588882920e-03 1.665735781038040e-15 -1.337916768595820e-15
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C xy -1.707512278487040e-15 -3.022483897801830e-16 -1.926951721454040e-02 1.723633212200920e-03
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C xz 2.517781795064360e-15 3.016067011385010e-16 -1.723633212201060e-03 -1.926951721453940e-02
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C yz 6.990951788304730e-17 7.816378690450481e-18 9.393194223497949e-16 -7.127628883519680e-16
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C xxx -6.117642535278100e-03 -1.575388293738570e-03 -1.652354663253030e-15 4.290901764870740e-15
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C yyy -5.997625621020420e-17 -1.737925575047560e-16 6.134521860006030e-03 -5.487249888597170e-04
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C zzz -1.145155225003900e-16 4.817388356676890e-16 5.487249888592510e-04 6.134521860001290e-03
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C xxy 7.465033095093820e-17 3.114627217157160e-16 -1.097376629905640e-02 9.815890997888590e-04
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C xxz 1.914128946290210e-16 -8.182064081794660e-16 -9.815890997881961e-04 -1.097376629904850e-02
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C yyx 4.103839371277120e-03 1.056802594727010e-03 1.543681031945810e-15 -1.766891495307350e-15
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C yyz -3.777419895515440e-17 1.718859378067290e-16 2.453972741629410e-04 2.743441565995700e-03
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C zzx 4.103839371278450e-03 1.056802594727080e-03 6.731853780377120e-16 -3.989957323307520e-15
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C zzy 5.816260602235990e-18 -7.829553817721400e-17 2.743441565997290e-03 -2.453972741629800e-04
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C xyz 3.003004121198320e-17 2.815832178185540e-17 -1.532041103399190e-15 1.035722662613760e-15
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C s -6.688469455856660e-01 -6.572317100625870e-01 4.071423037386240e-14 -9.359615976398270e-14
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C s 1.223933736063050e-02 -4.077910568399060e-03 -3.638576246015290e-17 -7.210292795040880e-16
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C s 1.612705109839470e-01 -6.353833071393490e-02 4.325435699023280e-14 -7.621865503682570e-14
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C x 2.858141199118630e-01 -2.802963741387750e-01 1.292247040291570e-13 -2.745635109180950e-13
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C y -1.680614229003980e-14 2.383528164415010e-14 -6.459195111423540e-01 5.777665882430720e-02
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C z 3.110335523636740e-14 -3.652927684391460e-14 -5.777665882430300e-02 -6.459195111423200e-01
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C x -8.568376130381640e-02 1.232104510282280e-02 -1.826022377789210e-14 2.841930817507430e-14
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C y 3.832840116608590e-15 -2.788798625407880e-15 5.233407820474280e-02 -4.681215119159760e-03
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C z -8.613479123224440e-15 2.875236826856680e-15 4.681215119157350e-03 5.233407820470720e-02
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C x -5.092398606030610e-02 -1.976965024791970e-03 -1.206756810542110e-14 2.230041166570580e-14
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C y -1.680149970279830e-15 -1.620011615045850e-15 1.656492232608940e-02 -1.481710722738520e-03
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C z -2.809411985471640e-16 3.194170906161760e-15 1.481710722734740e-03 1.656492232604120e-02
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C xx -1.050256568510900e-02 6.261957555961340e-03 1.271176467654980e-15 -3.689972411679530e-16
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C yy 5.251282842558720e-03 -3.130978777979880e-03 -2.947272720291330e-15 -3.931113850553900e-15
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C zz 5.251282842550230e-03 -3.130978777981470e-03 1.676096252636350e-15 4.300111091721850e-15
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C xy 3.738595863579200e-15 -1.704997326094460e-15 2.651673089975470e-02 -2.371887035307380e-03
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C xz -4.608466499013640e-15 2.519558658146480e-15 2.371887035310410e-03 2.651673089978130e-02
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C yz -6.922055127285691e-17 -5.949466835329940e-18 4.596561231106580e-15 -3.180373078553750e-15
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C xx -1.571829067481440e-02 3.578013177758110e-03 -2.390217330204450e-15 4.553057338019510e-15
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C yy 7.859145337405759e-03 -1.789006588879980e-03 7.301765026287470e-16 -3.188382630369520e-15
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C zz 7.859145337408630e-03 -1.789006588878130e-03 1.660040827575710e-15 -1.364674707649990e-15
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C xy 1.307952259112360e-15 -4.650371135490200e-16 1.926951721453750e-02 -1.723633212200730e-03
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C xz -2.587634223492690e-15 2.882049268785980e-16 1.723633212200670e-03 1.926951721453770e-02
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C yz -1.934414675893630e-16 1.772670987710410e-17 1.001284291671260e-15 -7.343605643598870e-16
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C xxx 6.117642535293340e-03 -1.575388293738650e-03 1.699270498301180e-15 -3.833922039342650e-15
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C yyy 1.627421670241220e-16 1.195734779185990e-16 6.134521860002930e-03 -5.487249888593960e-04
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C zzz -1.897161306958350e-16 -4.891197244313690e-16 5.487249888598400e-04 6.134521860008520e-03
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C xxy -2.381492495988860e-16 -1.907536072350650e-16 -1.097376629905060e-02 9.815890997883160e-04
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C xxz 3.202769179772890e-16 8.684688579260260e-16 -9.815890997890121e-04 -1.097376629905980e-02
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C yyx -4.103839371288660e-03 1.056802594727670e-03 -2.381132672260590e-15 1.264876440175940e-15
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C yyz -6.574601917881619e-17 -2.122458861473210e-16 2.453972741629700e-04 2.743441565997380e-03
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C zzx -4.103839371287340e-03 1.056802594726540e-03 1.013220644437520e-16 3.878869740066970e-15
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C zzy 1.980772063595150e-17 3.032895227583970e-17 2.743441565995660e-03 -2.453972741628520e-04
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C xyz 5.409336362396480e-17 1.764892763374090e-18 1.405334956771670e-15 -1.116216191725320e-15
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5 6 7 8
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C s 1.014158047610390e-01 1.057252336862970e-14 -1.677969186006640e-15 -4.314995769013990e-01
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C s -8.413360217801950e-04 -2.357784508174910e-15 7.333520957496180e-16 -1.316779117367100e-02
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C s 2.990254036798920e-01 7.446057079234010e-14 -1.346876673496600e-14 -7.239313832413330e+00
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C x -6.677502275001050e-01 2.040712370444370e-14 -5.209703924192380e-15 5.662272204536680e-02
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C y 1.204083539835750e-13 1.765443338833540e-01 -5.743434199026820e-01 -1.096113920768460e-14
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C z -2.059444486516080e-13 -5.743434199026450e-01 -1.765443338833450e-01 1.880848532907580e-14
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C x -4.789558874405710e-02 -1.040342321914620e-14 3.493988807390660e-15 -3.867753491159590e+00
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C y 1.264200323373050e-14 1.818453650626960e-01 -5.915890165728340e-01 1.702839013612030e-14
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C z -2.186375519992610e-14 -5.915890165728620e-01 -1.818453650627050e-01 -2.733491798947190e-14
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C x 5.735006948103250e-02 2.216154714330340e-14 -4.060377976346680e-15 -3.337166221050720e-01
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C y -5.099994434279550e-15 -1.324075908542620e-02 4.307554192170360e-02 -1.073377230654960e-14
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C z 7.593206793267381e-15 4.307554192165000e-02 1.324075908541070e-02 1.801279653153310e-14
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C xx -8.838191066003861e-03 -2.567255399243530e-15 4.932697297998000e-16 -3.228898420736280e-01
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C yy 4.419095532999380e-03 -5.468743581442450e-15 -7.760432592293989e-15 1.614449210367970e-01
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C zz 4.419095533004470e-03 8.035998980685980e-15 7.267162862494181e-15 1.614449210368310e-01
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C xy -4.949258024820420e-16 -4.065005190635030e-04 1.322449116184160e-03 -1.986643445901290e-15
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C xz 1.616658820862570e-16 1.322449116154990e-03 4.065005190545490e-04 4.106415557001150e-15
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C yz -3.025716646304980e-17 -9.066037541776380e-15 8.211447123827820e-15 8.172954729028071e-17
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C xx -9.030005031615130e-03 -1.618476865011360e-17 1.177014836033610e-16 1.929092199064780e-02
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C yy 4.515002515808010e-03 -3.498605855855810e-17 -4.379456660895790e-16 -9.645460995318390e-03
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C zz 4.515002515807120e-03 5.117082720867480e-17 3.202441824862100e-16 -9.645460995329360e-03
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C xy 2.381795297740030e-15 -5.214533299882720e-03 1.696419716664460e-02 9.121987786590510e-16
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C xz -4.515893707041870e-15 1.696419716664280e-02 5.214533299882370e-03 -1.598290241943780e-15
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C yz 1.315141074740720e-17 -9.413780835243590e-17 6.976091315080870e-17 -8.117728548325920e-18
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13 14 15 16
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21 22 23 24
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29 30 31 32
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C y -5.819774998391970e-15 -4.823069242661750e-15 3.508596424404090e-01 -8.334187951335229e-03
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|
C z 1.977814559145700e-16 8.429757139224770e-15 8.334187951336810e-03 3.508596424405110e-01
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|
C x 1.869506267187340e+00 5.102963086889299e-01 2.567489364482170e-14 -1.893478887594970e-15
|
|
C y -3.119400508038820e-14 -3.695358099442210e-15 2.112291132833700e+00 -5.017456891457380e-02
|
|
C z 1.074230731880580e-15 1.386241546098940e-14 5.017456891458260e-02 2.112291132834080e+00
|
|
C xx -1.297957266878800e+00 -4.009167861657910e-01 -6.583443943319880e-15 -7.105643480597500e-15
|
|
C yy 6.489786334394551e-01 2.004583930829050e-01 1.728031022976210e-15 6.461781569889270e-15
|
|
C zz 6.489786334393430e-01 2.004583930828870e-01 4.855412920343660e-15 6.438619107082200e-16
|
|
C xy 1.188515441840140e-14 7.627608280298050e-15 -1.274195397076560e+00 3.026675810330570e-02
|
|
C xz 1.357726161916890e-14 -1.181085976438690e-14 -3.026675810331790e-02 -1.274195397076710e+00
|
|
C yz -1.611282125739840e-15 -1.852829314992140e-16 2.486467792457860e-15 -4.109894139703600e-15
|
|
C xx 3.120869394299120e-01 1.069864086982100e+00 -7.210062444309840e-15 1.012286871415520e-14
|
|
C yy -1.560434697149850e-01 -5.349320434910360e-01 5.194869390420320e-15 -2.700207084802240e-15
|
|
C zz -1.560434697149270e-01 -5.349320434910620e-01 2.015193053889520e-15 -7.422661629352970e-15
|
|
C xy 1.027031295913060e-15 -1.207798625325580e-14 -9.054778324824980e-01 2.150837978737990e-02
|
|
C xz 4.574362167777090e-15 7.197295566304750e-15 -2.150837978737410e-02 -9.054778324824549e-01
|
|
C yz -1.755222755640250e-16 4.448065552268450e-16 -5.297136898181450e-15 4.581824995476920e-15
|
|
C xxx 6.920673317805820e-01 -4.124024932336470e-01 5.509868635567810e-15 -1.744492109425590e-15
|
|
C yyy 1.072141382000430e-14 1.751932360821260e-15 -7.669373587462740e-01 1.821754149388600e-02
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|
C zzz 1.072791027329540e-15 -2.995554666354740e-15 -1.821754149389110e-02 -7.669373587463130e-01
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|
C xxy -1.754843446494370e-14 -1.608279352917800e-15 1.371939254912580e+00 -3.258852893060010e-02
|
|
C xxz -5.553080072735750e-15 4.757029158170530e-15 3.258852893060850e-02 1.371939254912640e+00
|
|
C yyx -4.642528796605390e-01 2.766480026882210e-01 -2.200920190820500e-15 -1.009551929096450e-14
|
|
C yyz 4.113779875079350e-15 -7.380708395990010e-16 -8.147132232650380e-03 -3.429848137280980e-01
|
|
C zzx -4.642528796604300e-01 2.766480026882770e-01 -5.191344298913610e-15 1.243600105669700e-14
|
|
C zzy 3.164148395082460e-15 -7.421845575490220e-16 -3.429848137280890e-01 8.147132232648450e-03
|
|
C xyz 5.437344428729180e-15 -8.696131354213510e-16 2.014429199894000e-15 2.320004148884450e-15
|
|
|
|
57 58
|
|
C s -1.377368881860720e+00 8.878883845695560e+00
|
|
C s 1.610609995395290e+00 -1.214208906294780e+00
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|
C s 6.506648237985310e-01 2.610053339927700e+00
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|
C x 2.015436514855100e+00 -2.035085596962560e-01
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|
C y -1.226476017266700e-15 -3.404512987496140e-15
|
|
C z 2.486591190120910e-14 -4.171463483742240e-15
|
|
C x -7.899689073655800e-01 2.258718136363160e+00
|
|
C y 2.520741436879420e-15 1.426698651569170e-15
|
|
C z -9.454439682279550e-15 3.863020441146350e-15
|
|
C x -1.600756163958560e+00 5.310291674950570e+00
|
|
C y 8.041268399604150e-15 7.441409296317400e-15
|
|
C z -4.716206867719070e-14 4.561414232323250e-15
|
|
C xx -5.933879711691190e-01 1.911001712209370e+00
|
|
C yy 2.966939855845510e-01 -9.555008561046890e-01
|
|
C zz 2.966939855845670e-01 -9.555008561046801e-01
|
|
C xy 4.905818809156600e-15 4.682885750893810e-15
|
|
C xz -2.248468367897030e-14 4.571712276454580e-15
|
|
C yz -3.504105679637740e-16 8.406255739664870e-16
|
|
C xx 1.446991406855970e-02 7.164638729620860e-01
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C yy -7.234957034273650e-03 -3.582319364810420e-01
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C zz -7.234957034286030e-03 -3.582319364810440e-01
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C xy 2.225809248727900e-15 2.694151359772170e-15
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C xz -5.263869442337490e-15 -2.210783440864690e-15
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C yz 3.114927897583970e-16 -4.385595431482880e-16
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C xxx -6.425613653775520e-01 5.619306985015050e-01
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C yyy -1.166327967334620e-15 -2.062391830300540e-15
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C zzz 1.140656850634550e-14 3.033780716078000e-16
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C xxy 2.140014402186670e-15 3.758597650386960e-15
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C xxz -2.139478689427840e-14 -2.126870111607450e-16
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C yyx 4.310432678097800e-01 -3.769545721480000e-01
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C yyz 6.091269352160400e-15 -1.943373834379570e-16
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C zzx 4.310432678097930e-01 -3.769545721479830e-01
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C zzy -5.752212307750580e-16 -9.916086531116269e-16
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C xyz 1.886418157901310e-16 -7.009572024277500e-17
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C s 1.610609995395400e+00 1.214208906294710e+00
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C x -2.015436514855680e+00 -2.035085596959750e-01
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C y -1.889326673767550e-15 3.593171856141100e-15
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C z 3.103012341856770e-15 -1.235591891024460e-16
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C x 7.899689073667030e-01 2.258718136363070e+00
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C y -3.301693665068870e-15 -1.463147699363370e-15
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C y -2.148713523642980e-15 -8.922933628967020e-15
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C zz 2.966939855847380e-01 9.555008561046600e-01
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C xy 6.891071373256800e-15 3.046715445122220e-15
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C xz -1.951752498856150e-14 4.089037600408050e-15
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C yz 2.309828523477870e-17 -4.949793728759720e-16
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C xx 1.446991406871360e-02 -7.164638729620760e-01
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C zz -7.234957034357100e-03 3.582319364810260e-01
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C xy 3.182968152665440e-15 3.966846273431010e-15
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C xz -1.448786220316760e-14 -3.576063247821630e-15
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C yz 7.231730841495170e-16 3.433375428502000e-16
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C xxx 6.425613653774600e-01 5.619306985014541e-01
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C yyy 4.393200764637000e-15 1.940161797655660e-15
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C zzz -9.818117192301831e-15 1.833113752217500e-16
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C xxy -6.990690198052350e-15 -3.663419951351720e-15
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C xxz 1.693051838074730e-14 -1.171940875017670e-16
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C yyx -4.310432678097310e-01 -3.769545721479660e-01
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C yyz -3.758131908919550e-15 -1.287439301251130e-16
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C zzx -4.310432678097160e-01 -3.769545721479480e-01
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C zzy 1.096592868932930e-15 1.060419751207970e-15
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C xyz -1.647544004927700e-16 3.728865583015290e-16
|
|
END_MO
|
|
size 68
|
|
|
|
BEGIN_PSEUDO
|
|
PARAMETERS FOR C ON ATOM 1 WITH ZCORE 2 AND LMAX 1 ARE
|
|
FOR L= 1 COEFF N ZETA
|
|
1 4.0 1 8.35973821
|
|
2 33.43895285 3 4.48361888
|
|
3 -19.17537323 2 3.93831258
|
|
FOR L= 0 COEFF N ZETA
|
|
1 22.55164191 2 5.02991637
|
|
PARAMETERS FOR C ON ATOM 2 WITH ZCORE 2 AND LMAX 1 ARE
|
|
FOR L= 1 COEFF N ZETA
|
|
1 4.0 1 8.35973821
|
|
2 33.43895285 3 4.48361888
|
|
3 -19.17537323 2 3.93831258
|
|
FOR L= 0 COEFF N ZETA
|
|
1 22.55164191 2 5.02991637
|
|
THE ECP RUN REMOVES 4 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS.
|
|
END_PSEUDO
|
|
|
|
BEGIN_DET
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0.000297771527053686
|
|
1011000000000010000000000000000000000000000000000000000000
|
|
1011000000000000010000000000000000000000000000000000000000
|
|
|
|
0.000297742291866618
|
|
1011000000000000010000000000000000000000000000000000000000
|
|
1011000000000010000000000000000000000000000000000000000000
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|
|
|
END_DET
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|
mo_num= 58
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|
ao_num= 58
|
|
Wavefunction successfully saved to QMCPACK HDF5 Format
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Use: "convert4qmc -orbitals QP2QMCACK.h5 -multidet QP2QMCACK.h5" to generate QMCPACK
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|
If not saved to HDF5, you can generate H5 out from convert4qmc, if output of save_for_qmcpack directed to file
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|
Use: "convert4qmc -QP QP2QMCACK -hdf5" to generate QMCPACK input files
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Wall time: 0:00:02
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