From 39ff8c06798a305db9f902f435aeca451e13434b Mon Sep 17 00:00:00 2001 From: Ken Lopata Date: Fri, 15 Mar 2013 00:25:17 +0000 Subject: [PATCH] added TCNE spinkick rt-tddft QA test --- .../rt_tddft_cytosine_cam_cdfit/cytosine.nw | 14 +- .../rt_tddft_cytosine_cam_cdfit/cytosine.out | 546 ++-- QA/tests/rt_tddft_tcne_spinkick/tcne.nw | 117 + QA/tests/rt_tddft_tcne_spinkick/tcne.out | 2272 +++++++++++++++++ QA/tests/tcne-rt-tddft/tcne-rt-tddft.nw | 106 - QA/tests/tcne-rt-tddft/tcne-rt-tddft.out | 2109 --------------- 6 files changed, 2665 insertions(+), 2499 deletions(-) create mode 100644 QA/tests/rt_tddft_tcne_spinkick/tcne.nw create mode 100644 QA/tests/rt_tddft_tcne_spinkick/tcne.out delete mode 100644 QA/tests/tcne-rt-tddft/tcne-rt-tddft.nw delete mode 100644 QA/tests/tcne-rt-tddft/tcne-rt-tddft.out diff --git a/QA/tests/rt_tddft_cytosine_cam_cdfit/cytosine.nw b/QA/tests/rt_tddft_cytosine_cam_cdfit/cytosine.nw index bacfa372de..73338276b6 100644 --- a/QA/tests/rt_tddft_cytosine_cam_cdfit/cytosine.nw +++ b/QA/tests/rt_tddft_cytosine_cam_cdfit/cytosine.nw @@ -8,15 +8,11 @@ ## moment and energy should be time-independent and consistent with ## the DFT SCF values. ## -## Manual checks: -## -## Total energy: -394.71444119 -## $ grep "Total DFT energy = " cytosine.out | grep -v "#" -## $ grep "# Etot$" cytosine.out -## -## Dipole moment: (2.256532, -0.774701, 1.145943) -## $ grep -A9 "Multipole" cytosine.out | tail -n3 | cut -c10-30 -## $ grep "# Dipole.*\]$" cytosine.out | cut -c12-91 +## Suggested checks: +## nw_rtparse -xdipole -px -c myrun.out cytosine.out +## nw_rtparse -xdipole -py -c myrun.out cytosine.out +## nw_rtparse -xdipole -pz -c myrun.out cytosine.out +## nw_rtparse -xenergy -c myrun.out cytosine.out ## title "Cytosine CD fitting + CAM-B3LYP" diff --git a/QA/tests/rt_tddft_cytosine_cam_cdfit/cytosine.out b/QA/tests/rt_tddft_cytosine_cam_cdfit/cytosine.out index a452c06594..22eb1d53a2 100644 --- a/QA/tests/rt_tddft_cytosine_cam_cdfit/cytosine.out +++ b/QA/tests/rt_tddft_cytosine_cam_cdfit/cytosine.out @@ -13,15 +13,11 @@ ## moment and energy should be time-independent and consistent with ## the DFT SCF values. ## -## Manual checks: -## -## Total energy: -394.71444119 -## $ grep "Total DFT energy = " cytosine.out | grep -v "#" -## $ grep "# Etot$" cytosine.out -## -## Dipole moment: (2.256532, -0.774701, 1.145943) -## $ grep -A9 "Multipole" cytosine.out | tail -n3 | cut -c10-30 -## $ grep "# Dipole.*\]$" cytosine.out | cut -c12-91 +## Suggested checks: +## nw_rtparse -xdipole -px -c myrun.out cytosine.out +## nw_rtparse -xdipole -py -c myrun.out cytosine.out +## nw_rtparse -xdipole -pz -c myrun.out cytosine.out +## nw_rtparse -xenergy -c myrun.out cytosine.out ## title "Cytosine CD fitting + CAM-B3LYP" @@ -304,7 +300,7 @@ task dft rt_tddft hostname = hydra program = /home/lopata/nwchem/nwchem-trunk/bin/LINUX64/nwchem - date = Thu Mar 14 13:30:10 2013 + date = Thu Mar 14 17:00:45 2013 compiled = Thu_Mar_14_13:29:59_2013 source = /home/lopata/nwchem/nwchem-trunk @@ -823,7 +819,7 @@ task dft rt_tddft HOMO = -0.278990 LUMO = -0.013652 - Time after variat. SCF: 2.1 + Time after variat. SCF: 2.0 3 Center 2 Electron Integral Information ---------------------------------------- @@ -843,19 +839,19 @@ task dft rt_tddft Integral file = ./scratch/cytosine.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 347 Max. records in file = 362059 + Max. records in memory = 347 Max. records in file = 362061 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.780D+06 #integrals = 3.802D+07 #direct = 0.0% #cached =100.0% -File balance: exchanges= 4 moved= 18 time= 0.0 +File balance: exchanges= 4 moved= 6 time= 0.0 Grid_pts file = ./scratch/cytosine.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = 1930831 + Max. records in memory = 25 Max. recs in file = 1930841 Memory utilization after 1st SCF pass: @@ -865,35 +861,35 @@ File balance: exchanges= 4 moved= 18 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -394.5087684701 -7.55D+02 1.49D-02 1.77D+00 18.3 - d= 0,ls=0.0,diis 2 -394.3708866113 1.38D-01 9.01D-03 3.53D+00 21.0 - d= 0,ls=0.0,diis 3 -394.7055958885 -3.35D-01 1.69D-03 8.94D-02 23.7 - d= 0,ls=0.0,diis 4 -394.7121142306 -6.52D-03 6.71D-04 2.30D-02 26.4 - d= 0,ls=0.0,diis 5 -394.7143237289 -2.21D-03 1.89D-04 1.00D-03 29.1 + d= 0,ls=0.0,diis 2 -394.3708866474 1.38D-01 9.01D-03 3.53D+00 20.9 + d= 0,ls=0.0,diis 3 -394.7055958865 -3.35D-01 1.69D-03 8.94D-02 23.6 + d= 0,ls=0.0,diis 4 -394.7121142318 -6.52D-03 6.71D-04 2.30D-02 26.3 + d= 0,ls=0.0,diis 5 -394.7143237289 -2.21D-03 1.89D-04 1.00D-03 29.0 Resetting Diis - d= 0,ls=0.0,diis 6 -394.7144243749 -1.01D-04 6.29D-05 1.23D-04 31.8 - d= 0,ls=0.0,diis 7 -394.7144396775 -1.53D-05 3.47D-05 9.08D-06 34.5 - d= 0,ls=0.0,diis 8 -394.7144399017 -2.24D-07 1.45D-05 1.14D-05 37.2 - d= 0,ls=0.0,diis 9 -394.7144411110 -1.21D-06 5.82D-06 4.03D-07 39.9 - d= 0,ls=0.0,diis 10 -394.7144411716 -6.06D-08 3.11D-06 9.11D-08 42.6 - d= 0,ls=0.0,diis 11 -394.7144411906 -1.90D-08 1.05D-06 1.79D-08 45.3 - d= 0,ls=0.0,diis 12 -394.7144411930 -2.38D-09 2.84D-07 1.95D-09 47.9 - d= 0,ls=0.0,diis 13 -394.7144411933 -2.89D-10 1.68D-07 1.08D-10 50.6 - d= 0,ls=0.0,diis 14 -394.7144411933 -5.09D-11 4.08D-08 1.66D-11 53.3 - d= 0,ls=0.0,diis 15 -394.7144411933 -2.96D-12 1.08D-08 1.12D-12 56.0 - d= 0,ls=0.0,diis 16 -394.7144411933 -2.61D-12 4.71D-09 2.92D-13 58.7 - d= 0,ls=0.0,diis 17 -394.7144411933 -1.82D-12 1.12D-09 2.85D-14 61.4 - d= 0,ls=0.0,diis 18 -394.7144411933 6.37D-12 6.10D-10 4.84D-15 64.1 + d= 0,ls=0.0,diis 6 -394.7144243749 -1.01D-04 6.29D-05 1.23D-04 31.6 + d= 0,ls=0.0,diis 7 -394.7144396775 -1.53D-05 3.47D-05 9.08D-06 34.3 + d= 0,ls=0.0,diis 8 -394.7144399017 -2.24D-07 1.45D-05 1.14D-05 37.0 + d= 0,ls=0.0,diis 9 -394.7144411110 -1.21D-06 5.82D-06 4.03D-07 39.7 + d= 0,ls=0.0,diis 10 -394.7144411716 -6.06D-08 3.11D-06 9.11D-08 42.3 + d= 0,ls=0.0,diis 11 -394.7144411906 -1.90D-08 1.05D-06 1.79D-08 45.0 + d= 0,ls=0.0,diis 12 -394.7144411930 -2.38D-09 2.84D-07 1.95D-09 47.7 + d= 0,ls=0.0,diis 13 -394.7144411933 -2.95D-10 1.68D-07 1.08D-10 50.3 + d= 0,ls=0.0,diis 14 -394.7144411933 -4.81D-11 4.06D-08 1.64D-11 53.0 + d= 0,ls=0.0,diis 15 -394.7144411933 -3.87D-12 1.09D-08 1.10D-12 55.7 + d= 0,ls=0.0,diis 16 -394.7144411933 -4.55D-13 4.48D-09 2.42D-13 58.4 + d= 0,ls=0.0,diis 17 -394.7144411933 1.82D-12 1.10D-09 2.76D-14 61.0 + d= 0,ls=0.0,diis 18 -394.7144411933 -1.14D-12 5.99D-10 8.41D-15 63.7 - Total DFT energy = -394.714441193326 - One electron energy = -1250.676384678884 - Coulomb energy = 548.234893722243 - Exchange-Corr. energy = -53.055334766490 + Total DFT energy = -394.714441193328 + One electron energy = -1250.676384695044 + Coulomb energy = 548.234893740195 + Exchange-Corr. energy = -53.055334768283 Nuclear repulsion energy = 360.782384529804 Numeric. integr. density = 57.999996219656 - Total iterative time = 61.3s + Total iterative time = 60.9s @@ -964,7 +960,7 @@ File balance: exchanges= 4 moved= 18 time= 0.0 MO Center= 1.8D+00, 2.8D+00, -1.7D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 -0.310723 12 N px 62 0.295984 6 H s + 113 -0.310723 12 N px 62 0.295985 6 H s 67 -0.263190 7 H s 114 0.237530 12 N py 86 0.173534 10 N py 5 -0.172550 1 C py 31 0.159075 3 C s @@ -1129,7 +1125,7 @@ File balance: exchanges= 4 moved= 18 time= 0.0 MO Center= 1.7D+00, 8.3D-01, -1.5D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.418671 8 H s 58 -1.050882 5 H s + 73 1.418672 8 H s 58 -1.050882 5 H s 45 -0.953737 4 C s 78 0.943771 9 H s 31 -0.773682 3 C s 63 -0.752709 6 H s 35 -0.738086 3 C px 84 0.669268 10 N s @@ -1298,7 +1294,7 @@ File balance: exchanges= 4 moved= 18 time= 0.0 Parallel integral file used 872 records with 0 large values - Task times cpu: 64.1s wall: 64.7s + Task times cpu: 63.7s wall: 64.4s NWChem Input Module @@ -1316,7 +1312,7 @@ File balance: exchanges= 4 moved= 18 time= 0.0 The DFT is already converged - Total DFT energy = -394.714441193326 + Total DFT energy = -394.714441193328 int_init: cando_txs set to always be F Caching 1-el integrals @@ -1413,7 +1409,7 @@ File balance: exchanges= 4 moved= 18 time= 0.0 Geometry Atoms Basis func. Nuc. charge Nuc. dip. mom. ----------------------------------------------------------------------------------------- *system 13 (100% ) 137 (100% ) 58.00 100.46 185.60 -221.23 - [prof] Fock core initialization took 5 ms. + [prof] Fock core initialization took 0 ms. =============== Geometry Initialization =============== Active geometry: "system" @@ -1514,69 +1510,69 @@ File balance: exchanges= 4 moved= 18 time= 0.0 3 2.00 -1.44104250E+01 4 2.00 -1.43728591E+01 5 2.00 -1.03649178E+01 - 6 2.00 -1.03551113E+01 + 6 2.00 -1.03551114E+01 7 2.00 -1.03310728E+01 8 2.00 -1.02652043E+01 9 2.00 -1.11805487E+00 10 2.00 -1.06871393E+00 11 2.00 -1.03371211E+00 - 12 2.00 -9.61671966E-01 - 13 2.00 -8.81099316E-01 - 14 2.00 -7.63602762E-01 - 15 2.00 -7.40023832E-01 + 12 2.00 -9.61671965E-01 + 13 2.00 -8.81099314E-01 + 14 2.00 -7.63602761E-01 + 15 2.00 -7.40023831E-01 16 2.00 -6.73336661E-01 - 17 2.00 -6.53981909E-01 - 18 2.00 -6.14174557E-01 - 19 2.00 -5.88327584E-01 - 20 2.00 -5.31123214E-01 - 21 2.00 -5.27218065E-01 - 22 2.00 -5.12525939E-01 - 23 2.00 -4.55985178E-01 - 24 2.00 -4.49594154E-01 - 25 2.00 -4.04619519E-01 + 17 2.00 -6.53981906E-01 + 18 2.00 -6.14174556E-01 + 19 2.00 -5.88327583E-01 + 20 2.00 -5.31123212E-01 + 21 2.00 -5.27218063E-01 + 22 2.00 -5.12525938E-01 + 23 2.00 -4.55985177E-01 + 24 2.00 -4.49594153E-01 + 25 2.00 -4.04619517E-01 26 2.00 -3.26990576E-01 - 27 2.00 -3.17572041E-01 - 28 2.00 -2.98909498E-01 - 29 2.00 -2.80044369E-01 - 30 0.00 1.01979782E-02 - 31 0.00 7.58809421E-02 - 32 0.00 9.11990167E-02 + 27 2.00 -3.17572040E-01 + 28 2.00 -2.98909496E-01 + 29 2.00 -2.80044367E-01 + 30 0.00 1.01979792E-02 + 31 0.00 7.58809438E-02 + 32 0.00 9.11990175E-02 33 0.00 1.13079222E-01 - 34 0.00 1.40405383E-01 + 34 0.00 1.40405384E-01 35 0.00 1.65591510E-01 36 0.00 1.94008946E-01 - 37 0.00 2.10613001E-01 - 38 0.00 2.70121319E-01 - 39 0.00 2.92985010E-01 - 40 0.00 3.50308272E-01 - 41 0.00 3.56779974E-01 + 37 0.00 2.10613003E-01 + 38 0.00 2.70121320E-01 + 39 0.00 2.92985012E-01 + 40 0.00 3.50308274E-01 + 41 0.00 3.56779975E-01 42 0.00 3.76415135E-01 - 43 0.00 3.98959959E-01 - 44 0.00 4.21443510E-01 - 45 0.00 4.83638880E-01 - 46 0.00 4.87464013E-01 - 47 0.00 5.01906995E-01 - 48 0.00 5.23918159E-01 - 49 0.00 5.63040475E-01 - 50 0.00 5.70226252E-01 - 51 0.00 5.81801166E-01 - 52 0.00 5.92730246E-01 + 43 0.00 3.98959960E-01 + 44 0.00 4.21443511E-01 + 45 0.00 4.83638881E-01 + 46 0.00 4.87464014E-01 + 47 0.00 5.01906996E-01 + 48 0.00 5.23918161E-01 + 49 0.00 5.63040476E-01 + 50 0.00 5.70226253E-01 + 51 0.00 5.81801167E-01 + 52 0.00 5.92730247E-01 53 0.00 6.12501343E-01 - 54 0.00 6.49539537E-01 - 55 0.00 6.60021133E-01 + 54 0.00 6.49539538E-01 + 55 0.00 6.60021135E-01 56 0.00 6.65146034E-01 - 57 0.00 6.85701684E-01 - 58 0.00 7.22382294E-01 - 59 0.00 7.71040611E-01 - 60 0.00 7.84612461E-01 + 57 0.00 6.85701686E-01 + 58 0.00 7.22382297E-01 + 59 0.00 7.71040612E-01 + 60 0.00 7.84612463E-01 61 0.00 8.12916383E-01 - 62 0.00 8.28999360E-01 - 63 0.00 8.56122668E-01 + 62 0.00 8.28999361E-01 + 63 0.00 8.56122671E-01 64 0.00 8.63132213E-01 - 65 0.00 8.92594347E-01 - 66 0.00 9.18982322E-01 - 67 0.00 9.36265832E-01 - 68 0.00 9.64630165E-01 + 65 0.00 8.92594348E-01 + 66 0.00 9.18982323E-01 + 67 0.00 9.36265833E-01 + 68 0.00 9.64630166E-01 69 0.00 9.84424025E-01 70 0.00 1.00257079E+00 71 0.00 1.01478350E+00 @@ -1584,18 +1580,18 @@ File balance: exchanges= 4 moved= 18 time= 0.0 73 0.00 1.07747278E+00 74 0.00 1.10952290E+00 75 0.00 1.13078759E+00 - 76 0.00 1.14850498E+00 + 76 0.00 1.14850499E+00 77 0.00 1.17150859E+00 78 0.00 1.19278602E+00 79 0.00 1.20080321E+00 80 0.00 1.23127323E+00 81 0.00 1.27260218E+00 82 0.00 1.28206612E+00 - 83 0.00 1.33878643E+00 + 83 0.00 1.33878644E+00 84 0.00 1.34440341E+00 85 0.00 1.37965664E+00 86 0.00 1.45433068E+00 - 87 0.00 1.48318571E+00 + 87 0.00 1.48318572E+00 88 0.00 1.52698587E+00 89 0.00 1.56549247E+00 90 0.00 1.58434519E+00 @@ -1604,7 +1600,7 @@ File balance: exchanges= 4 moved= 18 time= 0.0 93 0.00 1.69589908E+00 94 0.00 1.74308851E+00 95 0.00 1.75884977E+00 - 96 0.00 1.76872160E+00 + 96 0.00 1.76872161E+00 97 0.00 1.80827578E+00 98 0.00 1.82634868E+00 99 0.00 1.84014405E+00 @@ -1616,7 +1612,7 @@ File balance: exchanges= 4 moved= 18 time= 0.0 105 0.00 1.98564891E+00 106 0.00 2.04876913E+00 107 0.00 2.06182920E+00 - 108 0.00 2.10145853E+00 + 108 0.00 2.10145854E+00 109 0.00 2.15301298E+00 110 0.00 2.15868094E+00 111 0.00 2.25364792E+00 @@ -1632,7 +1628,7 @@ File balance: exchanges= 4 moved= 18 time= 0.0 121 0.00 2.61810313E+00 122 0.00 2.64394918E+00 123 0.00 2.69598832E+00 - 124 0.00 2.72321283E+00 + 124 0.00 2.72321284E+00 125 0.00 2.75873194E+00 126 0.00 2.82113502E+00 127 0.00 2.84969613E+00 @@ -1645,7 +1641,7 @@ File balance: exchanges= 4 moved= 18 time= 0.0 134 0.00 3.53563229E+00 135 0.00 3.54386231E+00 136 0.00 3.59400611E+00 - 137 0.00 3.74396995E+00 + 137 0.00 3.74396996E+00 [prof] Fock CS z2d took 0 ms. [prof] Fock CS core took 0 ms. @@ -1653,254 +1649,254 @@ File balance: exchanges= 4 moved= 18 time= 0.0 Integral file = ./scratch/cytosine.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 347 Max. records in file = 362059 + Max. records in memory = 347 Max. records in file = 362061 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.780D+06 #integrals = 3.804D+07 #direct = 0.0% #cached =100.0% -File balance: exchanges= 3 moved= 17 time= 0.0 +File balance: exchanges= 3 moved= 16 time= 0.0 [prof] Fock CS CAM exch took 14 s. Grid_pts file = ./scratch/cytosine.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = 1930831 + Max. records in memory = 25 Max. recs in file = 1930841 - [prof] Fock CS dft xc took 2133 ms. + [prof] Fock CS dft xc took 2137 ms. [prof] Fock CS d2z took 0 ms. [prof] Fock CS total build took 16 s. : 0.00000 ### Propagation started ### - [prof] Fock CS z2d took 5 ms. - [prof] Fock CS core took 0 ms. - [prof] Fock CS CD fitting coul took 13 ms. - [prof] Fock CS CAM exch took 1317 ms. - [prof] Fock CS dft xc took 1933 ms. - [prof] Fock CS d2z took 0 ms. - [prof] Fock CS total build took 3265 ms. - [prof] Fields and excitation potential took 0 ms. [prof] Fock CS z2d took 0 ms. [prof] Fock CS core took 0 ms. [prof] Fock CS CD fitting coul took 13 ms. - [prof] Fock CS CAM exch took 1313 ms. - [prof] Fock CS dft xc took 1933 ms. - [prof] Fock CS d2z took 0 ms. - [prof] Fock CS total build took 3257 ms. - [prof] Fields and excitation potential took 0 ms. -: 0.00000 ### Checks passed ### - [prof] Checks took 3265 ms. -: 0.00000 ### No applied E-field ### -: 0.00000 3.607823845298E+002 # Enuc -: 0.00000 -1.250676384670E+003 # Ecore -: 0.00000 5.482348937143E+002 # Ecoul -: 0.00000 -5.305533476778E+001 # Exc(1) -: 0.00000 0.000000000000E+000 # Exc(2) -: 0.00000 -3.947144411935E+002 # Etot -: 0.00000 -2.273736754432E-013 # Eadded -: 0.00000 2.256531587404E+000 -7.747012923653E-001 1.145943039664E+000 # Dipole moment [system] - [prof] Properties took 5 ms. - [prof] Power series with scaling 2^4 converged after 11 terms; took 45 ms. - [prof] Fock CS z2d took 0 ms. - [prof] Fock CS core took 0 ms. - [prof] Fock CS CD fitting coul took 13 ms. - [prof] Fock CS CAM exch took 1321 ms. - [prof] Fock CS dft xc took 1941 ms. - [prof] Fock CS d2z took 0 ms. - [prof] Fock CS total build took 3277 ms. - [prof] Fields and excitation potential took 0 ms. - [prof] Power series with scaling 2^4 converged after 11 terms; took 45 ms. - [prof] Fock CS z2d took 5 ms. - [prof] Fock CS core took 0 ms. - [prof] Fock CS CD fitting coul took 13 ms. - [prof] Fock CS CAM exch took 1317 ms. + [prof] Fock CS CAM exch took 1325 ms. [prof] Fock CS dft xc took 1945 ms. - [prof] Fock CS d2z took 0 ms. - [prof] Fock CS total build took 3277 ms. + [prof] Fock CS d2z took 5 ms. + [prof] Fock CS total build took 3285 ms. [prof] Fields and excitation potential took 0 ms. - [prof] Power series with scaling 2^4 converged after 11 terms; took 41 ms. -: 0.00000 6.735945135006E-012 # Magnus interpol (matrix 1 of 1) -: 0.00000 2 # Magnus total interpolations - [prof] Magnus propagation converged after 2 interpolations; took 6733 ms. - [prof] Complete time step took 11 s. - [prof] Fock CS z2d took 0 ms. - [prof] Fock CS core took 0 ms. - [prof] Fock CS CD fitting coul took 13 ms. - [prof] Fock CS CAM exch took 1317 ms. - [prof] Fock CS dft xc took 1933 ms. - [prof] Fock CS d2z took 0 ms. - [prof] Fock CS total build took 3265 ms. - [prof] Fields and excitation potential took 0 ms. -: 0.20000 ### Checks passed ### - [prof] Checks took 3273 ms. -: 0.20000 ### No applied E-field ### -: 0.20000 3.607823845298E+002 # Enuc -: 0.20000 -1.250676384657E+003 # Ecore -: 0.20000 5.482348936996E+002 # Ecoul -: 0.20000 -5.305533476571E+001 # Exc(1) -: 0.20000 0.000000000000E+000 # Exc(2) -: 0.20000 -3.947144411935E+002 # Etot -: 0.20000 2.614797267597E-012 # Eadded -: 0.20000 2.256531586826E+000 -7.747012924171E-001 1.145943039376E+000 # Dipole moment [system] - [prof] Properties took 4 ms. - [prof] Power series with scaling 2^4 converged after 11 terms; took 41 ms. [prof] Fock CS z2d took 0 ms. [prof] Fock CS core took 0 ms. [prof] Fock CS CD fitting coul took 17 ms. [prof] Fock CS CAM exch took 1325 ms. - [prof] Fock CS dft xc took 1937 ms. + [prof] Fock CS dft xc took 1941 ms. [prof] Fock CS d2z took 0 ms. - [prof] Fock CS total build took 3281 ms. + [prof] Fock CS total build took 3285 ms. [prof] Fields and excitation potential took 0 ms. +: 0.00000 ### Checks passed ### + [prof] Checks took 3293 ms. +: 0.00000 ### No applied E-field ### +: 0.00000 3.607823845298E+002 # Enuc +: 0.00000 -1.250676384591E+003 # Ecore +: 0.00000 5.482348936284E+002 # Ecoul +: 0.00000 -5.305533476016E+001 # Exc(1) +: 0.00000 0.000000000000E+000 # Exc(2) +: 0.00000 -3.947144411933E+002 # Etot +: 0.00000 -1.023181539495E-012 # Eadded +: 0.00000 2.256531541946E+000 -7.747013197611E-001 1.145943020996E+000 # Dipole moment [system] + [prof] Properties took 5 ms. [prof] Power series with scaling 2^4 converged after 11 terms; took 45 ms. [prof] Fock CS z2d took 0 ms. [prof] Fock CS core took 0 ms. [prof] Fock CS CD fitting coul took 9 ms. - [prof] Fock CS CAM exch took 1317 ms. - [prof] Fock CS dft xc took 1941 ms. + [prof] Fock CS CAM exch took 1325 ms. + [prof] Fock CS dft xc took 1953 ms. [prof] Fock CS d2z took 0 ms. - [prof] Fock CS total build took 3265 ms. + [prof] Fock CS total build took 3285 ms. + [prof] Fields and excitation potential took 0 ms. + [prof] Power series with scaling 2^4 converged after 11 terms; took 45 ms. + [prof] Fock CS z2d took 4 ms. + [prof] Fock CS core took 0 ms. + [prof] Fock CS CD fitting coul took 13 ms. + [prof] Fock CS CAM exch took 1325 ms. + [prof] Fock CS dft xc took 1949 ms. + [prof] Fock CS d2z took 0 ms. + [prof] Fock CS total build took 3289 ms. [prof] Fields and excitation potential took 5 ms. [prof] Power series with scaling 2^4 converged after 11 terms; took 41 ms. -: 0.20000 5.316902473851E-011 # Magnus interpol (matrix 1 of 1) -: 0.20000 2 # Magnus total interpolations - [prof] Magnus propagation converged after 2 interpolations; took 6721 ms. +: 0.00000 2.621902694955E-012 # Magnus interpol (matrix 1 of 1) +: 0.00000 2 # Magnus total interpolations + [prof] Magnus propagation converged after 2 interpolations; took 6757 ms. [prof] Complete time step took 11 s. [prof] Fock CS z2d took 0 ms. [prof] Fock CS core took 0 ms. [prof] Fock CS CD fitting coul took 13 ms. - [prof] Fock CS CAM exch took 1321 ms. - [prof] Fock CS dft xc took 1929 ms. - [prof] Fock CS d2z took 0 ms. - [prof] Fock CS total build took 3261 ms. - [prof] Fields and excitation potential took 0 ms. -: 0.40000 ### Checks passed ### - [prof] Checks took 3269 ms. -: 0.40000 ### No applied E-field ### -: 0.40000 3.607823845298E+002 # Enuc -: 0.40000 -1.250676384638E+003 # Ecore -: 0.40000 5.482348936791E+002 # Ecoul -: 0.40000 -5.305533476406E+001 # Exc(1) -: 0.40000 0.000000000000E+000 # Exc(2) -: 0.40000 -3.947144411935E+002 # Etot -: 0.40000 -6.821210263297E-013 # Eadded -: 0.40000 2.256531586076E+000 -7.747012930371E-001 1.145943039065E+000 # Dipole moment [system] - [prof] Properties took 4 ms. - [prof] Power series with scaling 2^4 converged after 11 terms; took 41 ms. - [prof] Fock CS z2d took 0 ms. - [prof] Fock CS core took 0 ms. - [prof] Fock CS CD fitting coul took 13 ms. [prof] Fock CS CAM exch took 1325 ms. - [prof] Fock CS dft xc took 1941 ms. + [prof] Fock CS dft xc took 1945 ms. [prof] Fock CS d2z took 0 ms. - [prof] Fock CS total build took 3277 ms. + [prof] Fock CS total build took 3285 ms. [prof] Fields and excitation potential took 4 ms. - [prof] Power series with scaling 2^4 converged after 11 terms; took 41 ms. +: 0.20000 ### Checks passed ### + [prof] Checks took 3293 ms. +: 0.20000 ### No applied E-field ### +: 0.20000 3.607823845298E+002 # Enuc +: 0.20000 -1.250676384594E+003 # Ecore +: 0.20000 5.482348936308E+002 # Ecoul +: 0.20000 -5.305533476019E+001 # Exc(1) +: 0.20000 0.000000000000E+000 # Exc(2) +: 0.20000 -3.947144411933E+002 # Etot +: 0.20000 -1.023181539495E-012 # Eadded +: 0.20000 2.256531542090E+000 -7.747013199429E-001 1.145943021063E+000 # Dipole moment [system] + [prof] Properties took 5 ms. + [prof] Power series with scaling 2^4 converged after 11 terms; took 45 ms. [prof] Fock CS z2d took 0 ms. [prof] Fock CS core took 0 ms. - [prof] Fock CS CD fitting coul took 13 ms. + [prof] Fock CS CD fitting coul took 9 ms. [prof] Fock CS CAM exch took 1325 ms. - [prof] Fock CS dft xc took 1941 ms. + [prof] Fock CS dft xc took 1953 ms. [prof] Fock CS d2z took 0 ms. - [prof] Fock CS total build took 3277 ms. - [prof] Fields and excitation potential took 0 ms. - [prof] Power series with scaling 2^4 converged after 11 terms; took 41 ms. -: 0.40000 6.800515706118E-011 # Magnus interpol (matrix 1 of 1) -: 0.40000 2 # Magnus total interpolations - [prof] Magnus propagation converged after 2 interpolations; took 6733 ms. - [prof] Complete time step took 11 s. - [prof] Fock CS z2d took 0 ms. - [prof] Fock CS core took 0 ms. - [prof] Fock CS CD fitting coul took 17 ms. - [prof] Fock CS CAM exch took 1321 ms. - [prof] Fock CS dft xc took 1933 ms. - [prof] Fock CS d2z took 0 ms. - [prof] Fock CS total build took 3277 ms. - [prof] Fields and excitation potential took 0 ms. -: 0.60000 ### Checks passed ### - [prof] Checks took 3285 ms. -: 0.60000 ### No applied E-field ### -: 0.60000 3.607823845298E+002 # Enuc -: 0.60000 -1.250676384610E+003 # Ecore -: 0.60000 5.482348936453E+002 # Ecoul -: 0.60000 -5.305533475909E+001 # Exc(1) -: 0.60000 0.000000000000E+000 # Exc(2) -: 0.60000 -3.947144411935E+002 # Etot -: 0.60000 6.821210263297E-013 # Eadded -: 0.60000 2.256531584364E+000 -7.747012941348E-001 1.145943038346E+000 # Dipole moment [system] - [prof] Properties took 4 ms. - [prof] Power series with scaling 2^4 converged after 11 terms; took 41 ms. - [prof] Fock CS z2d took 0 ms. - [prof] Fock CS core took 0 ms. - [prof] Fock CS CD fitting coul took 13 ms. - [prof] Fock CS CAM exch took 1321 ms. - [prof] Fock CS dft xc took 1941 ms. - [prof] Fock CS d2z took 0 ms. - [prof] Fock CS total build took 3277 ms. + [prof] Fock CS total build took 3293 ms. [prof] Fields and excitation potential took 0 ms. [prof] Power series with scaling 2^4 converged after 11 terms; took 45 ms. [prof] Fock CS z2d took 0 ms. [prof] Fock CS core took 0 ms. - [prof] Fock CS CD fitting coul took 8 ms. - [prof] Fock CS CAM exch took 1321 ms. - [prof] Fock CS dft xc took 1937 ms. - [prof] Fock CS d2z took 0 ms. - [prof] Fock CS total build took 3265 ms. + [prof] Fock CS CD fitting coul took 13 ms. + [prof] Fock CS CAM exch took 1325 ms. + [prof] Fock CS dft xc took 1949 ms. + [prof] Fock CS d2z took 5 ms. + [prof] Fock CS total build took 3289 ms. [prof] Fields and excitation potential took 0 ms. [prof] Power series with scaling 2^4 converged after 11 terms; took 41 ms. -: 0.60000 3.954792049399E-011 # Magnus interpol (matrix 1 of 1) -: 0.60000 2 # Magnus total interpolations - [prof] Magnus propagation converged after 2 interpolations; took 6721 ms. +: 0.20000 2.078159866414E-011 # Magnus interpol (matrix 1 of 1) +: 0.20000 2 # Magnus total interpolations + [prof] Magnus propagation converged after 2 interpolations; took 6761 ms. [prof] Complete time step took 11 s. [prof] Fock CS z2d took 0 ms. [prof] Fock CS core took 0 ms. - [prof] Fock CS CD fitting coul took 17 ms. - [prof] Fock CS CAM exch took 1317 ms. - [prof] Fock CS dft xc took 1933 ms. - [prof] Fock CS d2z took 5 ms. - [prof] Fock CS total build took 3269 ms. + [prof] Fock CS CD fitting coul took 13 ms. + [prof] Fock CS CAM exch took 1329 ms. + [prof] Fock CS dft xc took 1945 ms. + [prof] Fock CS d2z took 0 ms. + [prof] Fock CS total build took 3285 ms. [prof] Fields and excitation potential took 0 ms. -: 0.80000 ### Checks passed ### - [prof] Checks took 3277 ms. -: 0.80000 ### No applied E-field ### -: 0.80000 3.607823845298E+002 # Enuc -: 0.80000 -1.250676384586E+003 # Ecore -: 0.80000 5.482348936201E+002 # Ecoul -: 0.80000 -5.305533475721E+001 # Exc(1) -: 0.80000 0.000000000000E+000 # Exc(2) -: 0.80000 -3.947144411935E+002 # Etot -: 0.80000 2.614797267597E-012 # Eadded -: 0.80000 2.256531582307E+000 -7.747012958420E-001 1.145943037527E+000 # Dipole moment [system] +: 0.40000 ### Checks passed ### + [prof] Checks took 3293 ms. +: 0.40000 ### No applied E-field ### +: 0.40000 3.607823845298E+002 # Enuc +: 0.40000 -1.250676384601E+003 # Ecore +: 0.40000 5.482348936386E+002 # Ecoul +: 0.40000 -5.305533476080E+001 # Exc(1) +: 0.40000 0.000000000000E+000 # Exc(2) +: 0.40000 -3.947144411933E+002 # Etot +: 0.40000 -2.046363078989E-012 # Eadded +: 0.40000 2.256531542372E+000 -7.747013201278E-001 1.145943021164E+000 # Dipole moment [system] + [prof] Properties took 4 ms. + [prof] Power series with scaling 2^4 converged after 11 terms; took 41 ms. + [prof] Fock CS z2d took 0 ms. + [prof] Fock CS core took 0 ms. + [prof] Fock CS CD fitting coul took 13 ms. + [prof] Fock CS CAM exch took 1321 ms. + [prof] Fock CS dft xc took 1957 ms. + [prof] Fock CS d2z took 0 ms. + [prof] Fock CS total build took 3293 ms. + [prof] Fields and excitation potential took 0 ms. + [prof] Power series with scaling 2^4 converged after 11 terms; took 41 ms. + [prof] Fock CS z2d took 0 ms. + [prof] Fock CS core took 0 ms. + [prof] Fock CS CD fitting coul took 17 ms. + [prof] Fock CS CAM exch took 1321 ms. + [prof] Fock CS dft xc took 1953 ms. + [prof] Fock CS d2z took 0 ms. + [prof] Fock CS total build took 3289 ms. + [prof] Fields and excitation potential took 5 ms. + [prof] Power series with scaling 2^4 converged after 11 terms; took 45 ms. +: 0.40000 6.462652635264E-011 # Magnus interpol (matrix 1 of 1) +: 0.40000 2 # Magnus total interpolations + [prof] Magnus propagation converged after 2 interpolations; took 6757 ms. + [prof] Complete time step took 11 s. + [prof] Fock CS z2d took 0 ms. + [prof] Fock CS core took 0 ms. + [prof] Fock CS CD fitting coul took 13 ms. + [prof] Fock CS CAM exch took 1325 ms. + [prof] Fock CS dft xc took 1945 ms. + [prof] Fock CS d2z took 0 ms. + [prof] Fock CS total build took 3285 ms. + [prof] Fields and excitation potential took 0 ms. +: 0.60000 ### Checks passed ### + [prof] Checks took 3293 ms. +: 0.60000 ### No applied E-field ### +: 0.60000 3.607823845298E+002 # Enuc +: 0.60000 -1.250676384614E+003 # Ecore +: 0.60000 5.482348936523E+002 # Ecoul +: 0.60000 -5.305533476157E+001 # Exc(1) +: 0.60000 0.000000000000E+000 # Exc(2) +: 0.60000 -3.947144411933E+002 # Etot +: 0.60000 -1.250555214938E-012 # Eadded +: 0.60000 2.256531542719E+000 -7.747013208988E-001 1.145943021330E+000 # Dipole moment [system] [prof] Properties took 5 ms. [prof] Power series with scaling 2^4 converged after 11 terms; took 41 ms. [prof] Fock CS z2d took 0 ms. [prof] Fock CS core took 0 ms. - [prof] Fock CS CD fitting coul took 17 ms. - [prof] Fock CS CAM exch took 1317 ms. - [prof] Fock CS dft xc took 1945 ms. + [prof] Fock CS CD fitting coul took 13 ms. + [prof] Fock CS CAM exch took 1325 ms. + [prof] Fock CS dft xc took 1953 ms. [prof] Fock CS d2z took 0 ms. - [prof] Fock CS total build took 3277 ms. + [prof] Fock CS total build took 3293 ms. [prof] Fields and excitation potential took 5 ms. [prof] Power series with scaling 2^4 converged after 11 terms; took 41 ms. [prof] Fock CS z2d took 0 ms. [prof] Fock CS core took 0 ms. - [prof] Fock CS CD fitting coul took 13 ms. - [prof] Fock CS CAM exch took 1321 ms. + [prof] Fock CS CD fitting coul took 17 ms. + [prof] Fock CS CAM exch took 1325 ms. + [prof] Fock CS dft xc took 1953 ms. + [prof] Fock CS d2z took 0 ms. + [prof] Fock CS total build took 3293 ms. + [prof] Fields and excitation potential took 0 ms. + [prof] Power series with scaling 2^4 converged after 11 terms; took 41 ms. +: 0.60000 7.644551658359E-012 # Magnus interpol (matrix 1 of 1) +: 0.60000 2 # Magnus total interpolations + [prof] Magnus propagation converged after 2 interpolations; took 6761 ms. + [prof] Complete time step took 11 s. + [prof] Fock CS z2d took 0 ms. + [prof] Fock CS core took 0 ms. + [prof] Fock CS CD fitting coul took 17 ms. + [prof] Fock CS CAM exch took 1325 ms. [prof] Fock CS dft xc took 1941 ms. - [prof] Fock CS d2z took 4 ms. + [prof] Fock CS d2z took 0 ms. [prof] Fock CS total build took 3281 ms. + [prof] Fields and excitation potential took 4 ms. +: 0.80000 ### Checks passed ### + [prof] Checks took 3293 ms. +: 0.80000 ### No applied E-field ### +: 0.80000 3.607823845298E+002 # Enuc +: 0.80000 -1.250676384626E+003 # Ecore +: 0.80000 5.482348936644E+002 # Ecoul +: 0.80000 -5.305533476180E+001 # Exc(1) +: 0.80000 0.000000000000E+000 # Exc(2) +: 0.80000 -3.947144411933E+002 # Etot +: 0.80000 -7.048583938740E-012 # Eadded +: 0.80000 2.256531543446E+000 -7.747013218184E-001 1.145943021660E+000 # Dipole moment [system] + [prof] Properties took 0 ms. + [prof] Power series with scaling 2^4 converged after 11 terms; took 45 ms. + [prof] Fock CS z2d took 0 ms. + [prof] Fock CS core took 0 ms. + [prof] Fock CS CD fitting coul took 13 ms. + [prof] Fock CS CAM exch took 1325 ms. + [prof] Fock CS dft xc took 1949 ms. + [prof] Fock CS d2z took 5 ms. + [prof] Fock CS total build took 3289 ms. + [prof] Fields and excitation potential took 0 ms. + [prof] Power series with scaling 2^4 converged after 11 terms; took 41 ms. + [prof] Fock CS z2d took 0 ms. + [prof] Fock CS core took 0 ms. + [prof] Fock CS CD fitting coul took 13 ms. + [prof] Fock CS CAM exch took 1325 ms. + [prof] Fock CS dft xc took 1953 ms. + [prof] Fock CS d2z took 0 ms. + [prof] Fock CS total build took 3289 ms. [prof] Fields and excitation potential took 0 ms. [prof] Power series with scaling 2^4 converged after 11 terms; took 45 ms. -: 0.80000 4.698819111582E-011 # Magnus interpol (matrix 1 of 1) +: 0.80000 2.503597329451E-011 # Magnus interpol (matrix 1 of 1) : 0.80000 2 # Magnus total interpolations - [prof] Magnus propagation converged after 2 interpolations; took 6737 ms. + [prof] Magnus propagation converged after 2 interpolations; took 6761 ms. [prof] Complete time step took 11 s. : 1.00000 ### Propagation finished ### Parallel integral file used 873 records with 0 large values - Task times cpu: 70.1s wall: 70.4s + Task times cpu: 70.4s wall: 70.6s NWChem Input Module @@ -1917,10 +1913,10 @@ File balance: exchanges= 3 moved= 17 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1375 1375 1.77e+05 1.17e+05 1.04e+05 0 0 0 -number of processes/call 1.13e+00 1.02e+00 1.08e+00 0.00e+00 0.00e+00 -bytes total: 3.34e+08 2.02e+08 1.19e+08 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 2.08e+08 9.35e+07 8.35e+07 0.00e+00 0.00e+00 0.00e+00 +calls: 1375 1375 1.59e+05 1.18e+05 9.34e+04 0 0 0 +number of processes/call 1.14e+00 1.02e+00 1.09e+00 0.00e+00 0.00e+00 +bytes total: 3.18e+08 2.02e+08 1.10e+08 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 1.97e+08 9.36e+07 7.68e+07 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 2714008 bytes MA_summarize_allocated_blocks: starting scan ... @@ -1968,4 +1964,4 @@ MA usage statistics: L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - Total times cpu: 134.2s wall: 136.2s + Total times cpu: 134.1s wall: 136.1s diff --git a/QA/tests/rt_tddft_tcne_spinkick/tcne.nw b/QA/tests/rt_tddft_tcne_spinkick/tcne.nw new file mode 100644 index 0000000000..897ba13947 --- /dev/null +++ b/QA/tests/rt_tddft_tcne_spinkick/tcne.nw @@ -0,0 +1,117 @@ +## +## Real-time TDDFT QA +## rt_tddft_tcne_spinkick +## +## This tests open shell propagation and spin-dependent excitation +## rules. Here we excite the alpha spin with a positive kick, and the +## beta spin with a negative kick. +## +## Suggested checks: +## nw_rtparse.py -xdipole -salpha -pz -c myrun.out tcne.out +## nw_rtparse.py -xdipole -sbeta -pz -c myrun.out tcne.out +## nw_rtparse.py -xenergy -c myrun.out tcne.out +## nw_rtparse.py -xS2 -c myrun.out tcne.out +## + +title "Tetracyanoethylene anion" + +echo +scratch_dir ./scratch +permanent_dir ./perm + +start tcne +echo + + +## +## optimized with cc-pvdz/B3LYP +## +geometry "system" units angstroms noautosym nocenter noautoz + C -1.77576486 0.66496556 0.00004199 + N -2.94676621 0.71379797 0.00004388 + C -0.36046718 0.62491168 0.00003506 + C 0.36049301 -0.62492429 -0.00004895 + C 1.77579907 -0.66504145 -0.00006082 + N 2.94680364 -0.71382258 -0.00006592 + C -0.31262746 -1.87038951 -0.00011201 + N -0.85519492 -2.90926164 -0.00016331 + C 0.31276207 1.87031662 0.00010870 + N 0.85498782 2.90938919 0.00016857 +end + +set geometry "system" + + +## +## C, N: 6-31G +## +basis +C S + 3047.5249000 0.0018347 + 457.3695100 0.0140373 + 103.9486900 0.0688426 + 29.2101550 0.2321844 + 9.2866630 0.4679413 + 3.1639270 0.3623120 +C SP + 7.8682724 -0.1193324 0.0689991 + 1.8812885 -0.1608542 0.3164240 + 0.5442493 1.1434564 0.7443083 +C SP + 0.1687144 1.0000000 1.0000000 +N S + 4173.5110000 0.0018348 + 627.4579000 0.0139950 + 142.9021000 0.0685870 + 40.2343300 0.2322410 + 12.8202100 0.4690700 + 4.3904370 0.3604550 +N SP + 11.6263580 -0.1149610 0.0675800 + 2.7162800 -0.1691180 0.3239070 + 0.7722180 1.1458520 0.7408950 +N SP + 0.2120313 1.0000000 1.0000000 +end + +charge -1 + +dft + mult 2 + odft + xc b3lyp +end +task dft energy + + +## +## Excite alpha and beta spins with different kick excitations. Also +## do full checking. +## +rt_tddft + tmax 5.0 + dt 0.2 + + nrestarts 0 + nchecks * + checklvl 3 + + field "ka" + type delta + polarization z + max 0.001 + spin alpha + end + + field "kb" + type delta + polarization z + max -0.001 + spin beta + end + + excite "system" with "ka" + excite "system" with "kb" +end +task dft rt_tddft + diff --git a/QA/tests/rt_tddft_tcne_spinkick/tcne.out b/QA/tests/rt_tddft_tcne_spinkick/tcne.out new file mode 100644 index 0000000000..0cd15a10cd --- /dev/null +++ b/QA/tests/rt_tddft_tcne_spinkick/tcne.out @@ -0,0 +1,2272 @@ + argument 1 = tcne.nw + + + +============================== echo of input deck ============================== +## +## Real-time TDDFT QA +## rt_tddft_tcne_spinkick +## +## This tests open shell propagation and spin-dependent excitation +## rules. Here we excite the alpha spin with a positive kick, and the +## beta spin with a negative kick. +## +## Suggested checks: +## nw_rtparse.py -xdipole -salpha -pz -c myrun.out tcne.out +## nw_rtparse.py -xdipole -sbeta -pz -c myrun.out tcne.out +## nw_rtparse.py -xenergy -c myrun.out tcne.out +## nw_rtparse.py -xS2 -c myrun.out tcne.out +## + +title "Tetracyanoethylene anion" + +echo +scratch_dir ./scratch +permanent_dir ./perm + +start tcne +echo + + +## +## optimized with cc-pvdz/B3LYP +## +geometry "system" units angstroms noautosym nocenter noautoz + C -1.77576486 0.66496556 0.00004199 + N -2.94676621 0.71379797 0.00004388 + C -0.36046718 0.62491168 0.00003506 + C 0.36049301 -0.62492429 -0.00004895 + C 1.77579907 -0.66504145 -0.00006082 + N 2.94680364 -0.71382258 -0.00006592 + C -0.31262746 -1.87038951 -0.00011201 + N -0.85519492 -2.90926164 -0.00016331 + C 0.31276207 1.87031662 0.00010870 + N 0.85498782 2.90938919 0.00016857 +end + +set geometry "system" + + +## +## C, N: 6-31G +## +basis +C S + 3047.5249000 0.0018347 + 457.3695100 0.0140373 + 103.9486900 0.0688426 + 29.2101550 0.2321844 + 9.2866630 0.4679413 + 3.1639270 0.3623120 +C SP + 7.8682724 -0.1193324 0.0689991 + 1.8812885 -0.1608542 0.3164240 + 0.5442493 1.1434564 0.7443083 +C SP + 0.1687144 1.0000000 1.0000000 +N S + 4173.5110000 0.0018348 + 627.4579000 0.0139950 + 142.9021000 0.0685870 + 40.2343300 0.2322410 + 12.8202100 0.4690700 + 4.3904370 0.3604550 +N SP + 11.6263580 -0.1149610 0.0675800 + 2.7162800 -0.1691180 0.3239070 + 0.7722180 1.1458520 0.7408950 +N SP + 0.2120313 1.0000000 1.0000000 +end + +charge -1 + +dft + mult 2 + odft + xc b3lyp +end +task dft energy + + +## +## Excite alpha and beta spins with different kick excitations. Also +## do full checking. +## +rt_tddft + tmax 5.0 + dt 0.2 + + nrestarts 0 + nchecks * + checklvl 3 + + field "ka" + type delta + polarization z + max 0.001 + spin alpha + end + + field "kb" + type delta + polarization z + max -0.001 + spin beta + end + + excite "system" with "ka" + excite "system" with "kb" +end +task dft rt_tddft + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.1.1 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2012 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = hydra + program = /home/lopata/nwchem/nwchem-trunk/bin/LINUX64/nwchem + date = Thu Mar 14 17:12:04 2013 + + compiled = Thu_Mar_14_13:29:59_2013 + source = /home/lopata/nwchem/nwchem-trunk + nwchem branch = Development + nwchem revision = 23769 + ga revision = 10271 + input = tcne.nw + prefix = tcne. + data base = ./perm/tcne.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = ./perm + 0 scratch = ./scratch + + + + + NWChem Input Module + ------------------- + + + Tetracyanoethylene anion + ------------------------ + + Scaling coordinates for geometry "system" by 1.889725989 + (inverse scale = 0.529177249) + + + + Geometry "system" -> "" + ----------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -1.77576486 0.66496556 0.00004199 + 2 N 7.0000 -2.94676621 0.71379797 0.00004388 + 3 C 6.0000 -0.36046718 0.62491168 0.00003506 + 4 C 6.0000 0.36049301 -0.62492429 -0.00004895 + 5 C 6.0000 1.77579907 -0.66504145 -0.00006082 + 6 N 7.0000 2.94680364 -0.71382258 -0.00006592 + 7 C 6.0000 -0.31262746 -1.87038951 -0.00011201 + 8 N 7.0000 -0.85519492 -2.90926164 -0.00016331 + 9 C 6.0000 0.31276207 1.87031662 0.00010870 + 10 N 7.0000 0.85498782 2.90938919 0.00016857 + + Atomic Mass + ----------- + + C 12.000000 + N 14.003070 + + + Effective nuclear repulsion energy (a.u.) 372.1695025761 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000373977 -0.0004681985 -0.0006304882 + + + XYZ format geometry + ------------------- + 10 + system + C -1.77576486 0.66496556 0.00004199 + N -2.94676621 0.71379797 0.00004388 + C -0.36046718 0.62491168 0.00003506 + C 0.36049301 -0.62492429 -0.00004895 + C 1.77579907 -0.66504145 -0.00006082 + N 2.94680364 -0.71382258 -0.00006592 + C -0.31262746 -1.87038951 -0.00011201 + N -0.85519492 -2.90926164 -0.00016331 + C 0.31276207 1.87031662 0.00010870 + N 0.85498782 2.90938919 0.00016857 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 N | 1 C | 2.21479 | 1.17202 + 3 C | 1 C | 2.67560 | 1.41586 + 4 C | 3 C | 2.72663 | 1.44287 + 5 C | 4 C | 2.67561 | 1.41587 + 6 N | 5 C | 2.21480 | 1.17202 + 7 C | 4 C | 2.67533 | 1.41572 + 8 N | 7 C | 2.21480 | 1.17202 + 9 C | 3 C | 2.67533 | 1.41572 + 10 N | 9 C | 2.21484 | 1.17204 + ------------------------------------------------------------------------------ + number of included internuclear distances: 9 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 N | 1 C | 3 C | 179.23 + 1 C | 3 C | 4 C | 121.60 + 1 C | 3 C | 9 C | 116.77 + 4 C | 3 C | 9 C | 121.63 + 3 C | 4 C | 5 C | 121.60 + 3 C | 4 C | 7 C | 121.63 + 5 C | 4 C | 7 C | 116.77 + 4 C | 5 C | 6 N | 179.24 + 4 C | 7 C | 8 N | 179.19 + 3 C | 9 C | 10 N | 179.16 + ------------------------------------------------------------------------------ + number of included internuclear angles: 10 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + Basis "ao basis" -> "" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.04752490E+03 0.001835 + 1 S 4.57369510E+02 0.014037 + 1 S 1.03948690E+02 0.068843 + 1 S 2.92101550E+01 0.232184 + 1 S 9.28666300E+00 0.467941 + 1 S 3.16392700E+00 0.362312 + + 2 S 7.86827240E+00 -0.119332 + 2 S 1.88128850E+00 -0.160854 + 2 S 5.44249300E-01 1.143456 + + 3 P 7.86827240E+00 0.068999 + 3 P 1.88128850E+00 0.316424 + 3 P 5.44249300E-01 0.744308 + + 4 S 1.68714400E-01 1.000000 + + 5 P 1.68714400E-01 1.000000 + + N (Nitrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 4.17351100E+03 0.001835 + 1 S 6.27457900E+02 0.013995 + 1 S 1.42902100E+02 0.068587 + 1 S 4.02343300E+01 0.232241 + 1 S 1.28202100E+01 0.469070 + 1 S 4.39043700E+00 0.360455 + + 2 S 1.16263580E+01 -0.114961 + 2 S 2.71628000E+00 -0.169118 + 2 S 7.72218000E-01 1.145852 + + 3 P 1.16263580E+01 0.067580 + 3 P 2.71628000E+00 0.323907 + 3 P 7.72218000E-01 0.740895 + + 4 S 2.12031300E-01 1.000000 + + 5 P 2.12031300E-01 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C user specified 5 9 3s2p + N user specified 5 9 3s2p + + + + NWChem DFT Module + ----------------- + + + Tetracyanoethylene anion + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 10 + No. of electrons : 65 + Alpha electrons : 33 + Beta electrons : 32 + Charge : -1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 90 + number of shells: 50 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 11.0 434 + N 0.65 49 13.0 434 + Grid pruning is: on + Number of quadrature shells: 490 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -443.13647787 + + Renormalizing density from 64.00 to 65 + + Non-variational initial energy + ------------------------------ + + Total energy = -452.235668 + 1-e energy = -1358.711267 + 2-e energy = 534.306096 + HOMO = 0.112393 + LUMO = 0.246090 + + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 + + Integral file = ./scratch/tcne.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 67 Max. records in file = 362065 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.333D+05 #integrals = 3.737D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./scratch/tcne.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 21 Max. recs in file = 1930861 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.45 8451352 + Stack Space remaining (MW): 13.11 13106105 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -446.8562481525 -8.19D+02 4.11D-02 1.10D+00 2.6 + 3.92D-02 1.10D+00 + d= 0,ls=0.0,diis 2 -443.0833166679 3.77D+00 3.41D-02 9.12D+00 3.9 + 3.27D-02 8.55D+00 + d= 0,ls=0.0,diis 3 -447.4712925751 -4.39D+00 2.85D-03 3.00D-02 5.2 + 2.94D-03 3.23D-02 + d= 0,ls=0.0,diis 4 -447.4848441417 -1.36D-02 8.87D-04 6.19D-03 6.5 + 7.63D-04 4.77D-03 + d= 0,ls=0.0,diis 5 -447.4872892685 -2.45D-03 1.54D-04 2.10D-04 7.9 + 1.58D-04 2.22D-04 + Resetting Diis + d= 0,ls=0.0,diis 6 -447.4874142251 -1.25D-04 1.19D-04 6.30D-05 9.3 + 7.94D-05 6.69D-06 + d= 0,ls=0.0,diis 7 -447.4874628170 -4.86D-05 2.82D-05 1.33D-06 10.7 + 3.53D-05 2.91D-06 + d= 0,ls=0.0,diis 8 -447.4874684459 -5.63D-06 2.67D-05 2.78D-06 12.1 + 9.72D-06 2.45D-07 + d= 0,ls=0.0,diis 9 -447.4874694166 -9.71D-07 2.04D-05 9.74D-07 13.5 + 3.71D-05 3.86D-06 + d= 0,ls=0.0,diis 10 -447.4874719003 -2.48D-06 1.01D-05 4.11D-07 14.9 + 6.55D-06 2.87D-07 + d= 0,ls=0.0,diis 11 -447.4874721255 -2.25D-07 2.28D-06 4.25D-08 16.2 + 2.65D-06 4.82D-08 + + + Total DFT energy = -447.487472125520 + One electron energy = -1351.704245878843 + Coulomb energy = 592.206142725058 + Exchange-Corr. energy = -60.158871547873 + Nuclear repulsion energy = 372.169502576137 + + Numeric. integr. density = 64.999999675038 + + Total iterative time = 15.8s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 10 Occ=1.000000D+00 E=-1.010821D+01 + MO Center= 2.2D-02, 1.0D-01, 7.4D-07, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.535295 9 C s 1 0.484711 1 C s + 37 0.487000 5 C s 55 0.480462 7 C s + + Vector 11 Occ=1.000000D+00 E=-8.107453D-01 + MO Center= 1.1D-04, -9.0D-05, -5.0D-06, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.167228 2 N s 47 0.167250 6 N s + 65 0.167112 8 N s 83 0.167107 10 N s + 15 0.163006 2 N s 51 0.163024 6 N s + 69 0.162878 8 N s 87 0.162890 10 N s + 2 0.157287 1 C s 38 0.157305 5 C s + + Vector 12 Occ=1.000000D+00 E=-8.022360D-01 + MO Center= 2.2D-04, 3.1D-04, -4.8D-06, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.182826 2 N s 47 -0.182849 6 N s + 65 -0.182401 8 N s 83 0.182458 10 N s + 15 0.177567 2 N s 51 -0.177587 6 N s + 69 -0.177175 8 N s 87 0.177226 10 N s + 2 0.151492 1 C s 38 -0.151508 5 C s + + Vector 13 Occ=1.000000D+00 E=-7.980624D-01 + MO Center= 1.9D-04, -4.3D-04, -4.8D-06, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.187909 2 N s 47 -0.187955 6 N s + 65 0.188340 8 N s 83 -0.188290 10 N s + 15 0.183823 2 N s 51 -0.183866 6 N s + 69 0.184266 8 N s 87 -0.184220 10 N s + + Vector 14 Occ=1.000000D+00 E=-7.959810D-01 + MO Center= -5.5D-04, 2.4D-04, -4.7D-06, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.190441 2 N s 47 0.190355 6 N s + 65 -0.190499 8 N s 83 -0.190517 10 N s + 15 0.170221 2 N s 51 0.170144 6 N s + 69 -0.170210 8 N s 87 -0.170215 10 N s + + Vector 15 Occ=1.000000D+00 E=-7.144729D-01 + MO Center= 3.8D-05, -6.2D-05, -6.1D-06, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.273786 3 C s 29 0.273795 4 C s + 24 0.153056 3 C s 33 0.153060 4 C s + 3 0.152287 1 C px 39 -0.152293 5 C px + + Vector 16 Occ=1.000000D+00 E=-6.177535D-01 + MO Center= 2.7D-05, -4.6D-05, -6.1D-06, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.233317 3 C s 29 -0.233298 4 C s + 3 0.172899 1 C px 24 0.172492 3 C s + 33 -0.172468 4 C s 39 0.172897 5 C px + + Vector 17 Occ=1.000000D+00 E=-4.893358D-01 + MO Center= -6.0D-05, 1.2D-04, -6.3D-06, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.253540 3 C px 30 0.253490 4 C px + 3 -0.167003 1 C px 39 -0.166966 5 C px + 58 -0.167131 7 C py 76 -0.167151 9 C py + + Vector 18 Occ=1.000000D+00 E=-4.119654D-01 + MO Center= -2.4D-06, 4.7D-05, -6.5D-06, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.332073 3 C py 31 -0.332054 4 C py + 21 -0.178995 3 C px 30 0.179005 4 C px + + Vector 19 Occ=1.000000D+00 E=-4.110288D-01 + MO Center= 1.3D-04, -1.6D-04, -6.3D-06, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.254625 3 C px 30 0.254662 4 C px + 6 0.236688 1 C s 42 0.236706 5 C s + 60 -0.229757 7 C s 78 -0.229737 9 C s + 3 0.188893 1 C px 39 -0.188920 5 C px + 58 -0.175428 7 C py 76 0.175393 9 C py + + Vector 20 Occ=1.000000D+00 E=-3.038171D-01 + MO Center= 4.0D-05, -5.7D-05, -5.8D-06, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.272788 3 C pz 32 0.272798 4 C pz + 5 0.180293 1 C pz 41 0.180299 5 C pz + 59 0.180327 7 C pz 77 0.180315 9 C pz + + Vector 21 Occ=1.000000D+00 E=-2.568349D-01 + MO Center= 1.6D-05, 6.0D-05, -5.3D-06, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.213452 1 C pz 41 -0.213449 5 C pz + 59 -0.213497 7 C pz 77 0.213501 9 C pz + 14 0.191730 2 N pz 50 -0.191730 6 N pz + 68 -0.191762 8 N pz 86 0.191780 10 N pz + 23 0.155466 3 C pz 32 -0.155455 4 C pz + + Vector 22 Occ=1.000000D+00 E=-2.434323D-01 + MO Center= 2.6D-04, 6.3D-03, -3.7D-06, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.227873 8 N py 85 -0.228784 10 N py + 12 0.205602 2 N px 15 -0.204445 2 N s + 48 -0.205456 6 N px 51 -0.204272 6 N s + 69 -0.203929 8 N s 87 -0.204726 10 N s + 24 -0.153431 3 C s 33 -0.152937 4 C s + + Vector 23 Occ=1.000000D+00 E=-2.396073D-01 + MO Center= 5.0D-03, -3.2D-03, -4.3D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.234512 2 N px 48 0.235337 6 N px + 67 -0.226823 8 N py 85 -0.226546 10 N py + 24 -0.221031 3 C s 33 0.221481 4 C s + 15 -0.187066 2 N s 51 0.187764 6 N s + 69 0.186400 8 N s 87 -0.186108 10 N s + + Vector 24 Occ=1.000000D+00 E=-2.382266D-01 + MO Center= -3.6D-03, -3.4D-05, -3.9D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.232418 2 N px 48 0.231850 6 N px + 67 0.176274 8 N py 85 0.176122 10 N py + 69 -0.164555 8 N s 15 -0.163481 2 N s + 87 0.164288 10 N s 51 0.163034 6 N s + 66 0.162433 8 N px 84 0.162452 10 N px + + Vector 25 Occ=1.000000D+00 E=-2.318114D-01 + MO Center= -1.8D-03, -2.7D-03, -3.8D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.243680 2 N px 48 -0.243542 6 N px + 67 -0.200133 8 N py 85 0.199854 10 N py + 15 -0.169897 2 N s 51 -0.169773 6 N s + 69 0.170039 8 N s 87 0.169663 10 N s + 25 0.164802 3 C px 34 -0.164747 4 C px + + Vector 26 Occ=1.000000D+00 E=-2.271835D-01 + MO Center= 5.4D-04, -4.6D-04, -4.9D-06, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.215804 1 C py 13 0.216469 2 N py + 40 0.215894 5 C py 49 0.216566 6 N py + 66 -0.213723 8 N px 84 -0.213711 10 N px + 57 -0.170029 7 C px 75 -0.169982 9 C px + + Vector 27 Occ=1.000000D+00 E=-2.258882D-01 + MO Center= -1.7D-04, 4.1D-04, -4.8D-06, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.235843 2 N pz 50 -0.235797 6 N pz + 68 0.235721 8 N pz 86 -0.235794 10 N pz + 5 0.206132 1 C pz 41 -0.206084 5 C pz + 59 0.206038 7 C pz 77 -0.206084 9 C pz + + Vector 28 Occ=1.000000D+00 E=-2.212944D-01 + MO Center= 2.0D-04, -3.8D-04, -5.5D-06, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.240638 2 N pz 50 0.240695 6 N pz + 68 -0.240653 8 N pz 86 -0.240603 10 N pz + 5 0.206782 1 C pz 41 0.206824 5 C pz + 59 -0.206805 7 C pz 77 -0.206742 9 C pz + + Vector 29 Occ=1.000000D+00 E=-2.147208D-01 + MO Center= -1.1D-04, 8.3D-04, -4.9D-06, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.225892 2 N py 49 0.225827 6 N py + 57 0.208565 7 C px 75 0.208679 9 C px + 4 0.190249 1 C py 40 0.190182 5 C py + 67 -0.170221 8 N py 85 -0.170078 10 N py + 66 0.162548 8 N px 84 0.162924 10 N px + + Vector 30 Occ=1.000000D+00 E=-2.135460D-01 + MO Center= -8.8D-04, 2.7D-04, -4.9D-06, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.228145 8 N px 84 -0.228151 10 N px + 13 0.191207 2 N py 49 -0.191010 6 N py + 4 0.166644 1 C py 40 -0.166459 5 C py + 58 -0.166938 7 C py 76 0.166975 9 C py + + Vector 31 Occ=1.000000D+00 E=-2.030036D-01 + MO Center= 4.3D-04, -9.4D-04, -4.8D-06, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 -0.260341 3 C px 34 0.260328 4 C px + 13 0.245219 2 N py 49 -0.245327 6 N py + 4 0.204348 1 C py 40 -0.204427 5 C py + 57 -0.203526 7 C px 75 0.203396 9 C px + 62 0.200933 7 C py 80 -0.200777 9 C py + + Vector 32 Occ=1.000000D+00 E=-1.441318D-01 + MO Center= -6.0D-05, 1.1D-05, -5.7D-06, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.288642 3 C pz 32 0.288639 4 C pz + 14 -0.237232 2 N pz 50 -0.237221 6 N pz + 68 -0.237276 8 N pz 86 -0.237279 10 N pz + 27 0.216953 3 C pz 36 0.216953 4 C pz + 18 -0.162767 2 N pz 54 -0.162762 6 N pz + + Vector 33 Occ=1.000000D+00 E=-4.134452D-02 + MO Center= -1.3D-06, -1.8D-05, -5.7D-06, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.355293 3 C pz 36 -0.355292 4 C pz + 23 0.338386 3 C pz 32 -0.338392 4 C pz + 14 -0.224111 2 N pz 50 0.224114 6 N pz + 68 0.224212 8 N pz 86 -0.224208 10 N pz + 18 -0.189101 2 N pz 54 0.189108 6 N pz + + Vector 34 Occ=0.000000D+00 E= 1.256628D-01 + MO Center= -6.5D-03, 1.1D-02, -4.6D-06, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.629242 3 C py 35 0.627806 4 C py + 33 0.428675 4 C s 24 -0.424042 3 C s + 25 -0.362485 3 C px 34 -0.361832 4 C px + 80 0.274095 9 C py 62 0.272441 7 C py + 17 -0.244999 2 N py 53 -0.242753 6 N py + + Vector 35 Occ=0.000000D+00 E= 1.275077D-01 + MO Center= 7.1D-03, -1.1D-02, -6.0D-06, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.514638 3 C s 33 0.510545 4 C s + 6 -0.381297 1 C s 42 -0.381776 5 C s + 60 -0.381764 7 C s 78 -0.381365 9 C s + 53 0.260557 6 N py 17 -0.258301 2 N py + 49 0.241396 6 N py 13 -0.239209 2 N py + + Vector 36 Occ=0.000000D+00 E= 1.557115D-01 + MO Center= -3.5D-04, 8.9D-04, -6.2D-06, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.332775 1 C pz 45 -0.332641 5 C pz + 63 0.332473 7 C pz 81 -0.332689 9 C pz + 18 -0.299059 2 N pz 54 0.298923 6 N pz + 72 -0.298789 8 N pz 90 0.298969 10 N pz + 5 0.247515 1 C pz 41 -0.247388 5 C pz + + Vector 37 Occ=0.000000D+00 E= 1.638685D-01 + MO Center= -4.6D-04, -4.5D-04, -3.8D-06, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.372508 7 C px 79 0.372441 9 C px + 25 0.351695 3 C px 34 0.351740 4 C px + 7 0.349324 1 C px 43 0.349424 5 C px + 6 0.319568 1 C s 42 -0.319591 5 C s + 60 0.317986 7 C s 78 -0.317708 9 C s + + Vector 38 Occ=0.000000D+00 E= 1.737192D-01 + MO Center= 5.1D-04, -8.4D-04, -5.7D-06, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.317606 1 C pz 45 0.317806 5 C pz + 63 -0.317754 7 C pz 81 -0.317578 9 C pz + 18 -0.292014 2 N pz 54 -0.292187 6 N pz + 72 0.292144 8 N pz 90 0.291970 10 N pz + 5 0.281652 1 C pz 41 0.281810 5 C pz + + Vector 39 Occ=0.000000D+00 E= 2.149534D-01 + MO Center= 8.9D-05, 8.5D-05, -4.7D-06, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.318511 1 C py 40 -0.318552 5 C py + 61 -0.312712 7 C px 79 0.313124 9 C px + 8 0.302657 1 C py 44 -0.302547 5 C py + 57 -0.301677 7 C px 75 0.301722 9 C px + 17 -0.287106 2 N py 53 0.287059 6 N py + + Vector 40 Occ=0.000000D+00 E= 2.270215D-01 + MO Center= -8.4D-05, -1.7D-04, -6.5D-06, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.393913 1 C pz 45 0.393903 5 C pz + 63 0.393999 7 C pz 81 0.393935 9 C pz + 18 -0.282952 2 N pz 54 -0.282934 6 N pz + 72 -0.283004 8 N pz 90 -0.282942 10 N pz + 27 -0.279850 3 C pz 36 -0.279885 4 C pz + + Vector 41 Occ=0.000000D+00 E= 2.916516D-01 + MO Center= 6.8D-04, -1.1D-03, -4.8D-06, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.463656 1 C s 42 1.465141 5 C s + 60 1.464398 7 C s 78 1.463122 9 C s + 15 -1.214403 2 N s 51 -1.215273 6 N s + 69 -1.216471 8 N s 87 -1.215298 10 N s + 7 -0.786451 1 C px 43 0.786838 5 C px + + Vector 42 Occ=0.000000D+00 E= 3.040320D-01 + MO Center= -5.7D-04, 1.3D-03, -3.3D-05, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 -1.324719 7 C s 78 1.326206 9 C s + 6 1.308791 1 C s 42 -1.307469 5 C s + 69 1.203182 8 N s 87 -1.204810 10 N s + 15 -1.188112 2 N s 51 1.187197 6 N s + 7 -0.845358 1 C px 43 -0.844873 5 C px + + Vector 43 Occ=0.000000D+00 E= 3.091145D-01 + MO Center= -2.5D-04, 2.1D-04, -5.9D-06, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -1.295917 2 N s 51 1.295489 6 N s + 6 1.288519 1 C s 42 -1.288268 5 C s + 69 -1.279629 8 N s 87 1.279952 10 N s + 60 1.270900 7 C s 78 -1.270953 9 C s + 7 -1.012912 1 C px 43 -1.012516 5 C px + + Vector 44 Occ=0.000000D+00 E= 3.162421D-01 + MO Center= -5.8D-05, 2.0D-05, 2.1D-05, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.553326 3 C pz 36 -0.553310 4 C pz + 23 0.423221 3 C pz 32 -0.423194 4 C pz + 9 -0.415661 1 C pz 45 0.415626 5 C pz + 63 0.415809 7 C pz 81 -0.415811 9 C pz + 5 -0.262325 1 C pz 41 0.262296 5 C pz + + Vector 45 Occ=0.000000D+00 E= 4.191110D-01 + MO Center= 1.6D-05, -3.7D-04, -3.6D-06, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.579291 1 C px 43 -2.579483 5 C px + 62 -2.330516 7 C py 80 2.330349 9 C py + 15 2.300190 2 N s 51 2.300386 6 N s + 69 -2.303777 8 N s 87 -2.303173 10 N s + 25 1.924088 3 C px 34 -1.923764 4 C px + + Vector 46 Occ=0.000000D+00 E= 4.907123D-01 + MO Center= -7.0D-05, -7.9D-06, -6.4D-06, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.769283 1 C px 43 2.768266 5 C px + 62 2.563025 7 C py 80 2.563705 9 C py + 69 2.174606 8 N s 87 -2.175150 10 N s + 15 2.162308 2 N s 51 -2.161689 6 N s + 25 1.941544 3 C px 34 1.940386 4 C px + + Vector 47 Occ=0.000000D+00 E= 4.959077D-01 + MO Center= 1.7D-04, -1.5D-04, -4.8D-06, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 5.017836 3 C s 33 -5.019397 4 C s + 7 -2.124740 1 C px 43 -2.126027 5 C px + 62 2.060028 7 C py 80 2.060185 9 C py + 15 -1.872526 2 N s 51 1.873295 6 N s + 69 1.859181 8 N s 87 -1.859213 10 N s + + Vector 48 Occ=0.000000D+00 E= 5.199373D-01 + MO Center= -2.0D-06, 3.8D-04, -7.1D-06, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 4.853689 3 C s 33 4.851755 4 C s + 7 -2.837834 1 C px 43 2.837612 5 C px + 62 -2.291159 7 C py 80 2.291966 9 C py + 15 -2.261245 2 N s 51 -2.260997 6 N s + 69 -2.256937 8 N s 87 -2.257317 10 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 10 Occ=1.000000D+00 E=-1.010935D+01 + MO Center= 1.9D-02, 1.0D-01, 5.9D-07, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.532918 9 C s 1 0.486904 1 C s + 37 0.488062 5 C s 55 0.479420 7 C s + + Vector 11 Occ=1.000000D+00 E=-8.056048D-01 + MO Center= 8.6D-05, -8.9D-05, -5.0D-06, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.165970 2 N s 47 0.165987 6 N s + 65 0.165796 8 N s 83 0.165791 10 N s + 2 0.160277 1 C s 15 0.160207 2 N s + 38 0.160293 5 C s 51 0.160221 6 N s + 56 0.160160 7 C s 69 0.160021 8 N s + + Vector 12 Occ=1.000000D+00 E=-7.974581D-01 + MO Center= 1.7D-04, 2.6D-04, -4.9D-06, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.180122 2 N s 47 -0.180139 6 N s + 65 -0.179496 8 N s 83 0.179544 10 N s + 15 0.173252 2 N s 51 -0.173267 6 N s + 69 -0.172673 8 N s 87 0.172715 10 N s + 2 0.154623 1 C s 38 -0.154635 5 C s + + Vector 13 Occ=1.000000D+00 E=-7.933700D-01 + MO Center= 1.7D-04, -3.6D-04, -4.8D-06, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.184856 2 N s 47 -0.184895 6 N s + 65 0.185470 8 N s 83 -0.185430 10 N s + 15 0.177055 2 N s 51 -0.177092 6 N s + 69 0.177669 8 N s 87 -0.177634 10 N s + + Vector 14 Occ=1.000000D+00 E=-7.911512D-01 + MO Center= -4.5D-04, 2.1D-04, -4.8D-06, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.187509 2 N s 47 0.187439 6 N s + 65 -0.187620 8 N s 83 -0.187637 10 N s + 15 0.164459 2 N s 51 0.164397 6 N s + 69 -0.164501 8 N s 87 -0.164505 10 N s + + Vector 15 Occ=1.000000D+00 E=-7.030480D-01 + MO Center= 3.7D-05, -5.5D-05, -6.1D-06, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.273241 3 C s 29 0.273248 4 C s + 3 0.154972 1 C px 39 -0.154978 5 C px + + Vector 16 Occ=1.000000D+00 E=-6.064942D-01 + MO Center= 3.2D-05, -5.6D-05, -6.1D-06, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.231931 3 C s 29 -0.231914 4 C s + 3 0.177737 1 C px 39 0.177736 5 C px + + Vector 17 Occ=1.000000D+00 E=-4.862252D-01 + MO Center= -6.3D-05, 1.2D-04, -6.3D-06, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.250299 3 C px 30 0.250249 4 C px + 3 -0.170259 1 C px 39 -0.170220 5 C px + 58 -0.170356 7 C py 76 -0.170378 9 C py + + Vector 18 Occ=1.000000D+00 E=-4.087935D-01 + MO Center= -3.3D-06, 5.5D-05, -6.4D-06, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.335876 3 C py 31 -0.335858 4 C py + 21 -0.164981 3 C px 30 0.164988 4 C px + + Vector 19 Occ=1.000000D+00 E=-4.083952D-01 + MO Center= 1.3D-04, -1.7D-04, -6.3D-06, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.260457 3 C px 30 0.260495 4 C px + 6 0.249175 1 C s 42 0.249192 5 C s + 60 -0.232575 7 C s 78 -0.232554 9 C s + 3 0.197401 1 C px 39 -0.197430 5 C px + 58 -0.176478 7 C py 76 0.176440 9 C py + + Vector 20 Occ=1.000000D+00 E=-2.861833D-01 + MO Center= 3.3D-05, -4.8D-05, -5.6D-06, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.239631 3 C pz 32 0.239635 4 C pz + 5 0.194213 1 C pz 41 0.194218 5 C pz + 59 0.194235 7 C pz 77 0.194224 9 C pz + + Vector 21 Occ=1.000000D+00 E=-2.432194D-01 + MO Center= 1.1D-05, 3.6D-05, -5.2D-06, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.223068 1 C pz 41 -0.223066 5 C pz + 59 -0.223058 7 C pz 77 0.223058 9 C pz + 14 0.187462 2 N pz 50 -0.187461 6 N pz + 68 -0.187417 8 N pz 86 0.187431 10 N pz + + Vector 22 Occ=1.000000D+00 E=-2.386298D-01 + MO Center= 1.4D-04, 5.6D-03, -3.8D-06, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.224351 8 N py 85 -0.225163 10 N py + 15 -0.198875 2 N s 51 -0.198730 6 N s + 69 -0.198391 8 N s 87 -0.199090 10 N s + 12 0.196682 2 N px 48 -0.196569 6 N px + 24 -0.150294 3 C s + + Vector 23 Occ=1.000000D+00 E=-2.341239D-01 + MO Center= 4.7D-03, -2.7D-03, -4.5D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -0.229978 8 N py 85 -0.229758 10 N py + 12 0.226159 2 N px 48 0.226908 6 N px + 24 -0.211201 3 C s 33 0.211612 4 C s + 15 -0.176951 2 N s 51 0.177578 6 N s + 69 0.175235 8 N s 87 -0.175011 10 N s + + Vector 24 Occ=1.000000D+00 E=-2.331379D-01 + MO Center= -3.0D-03, 7.4D-05, -4.0D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.225744 2 N px 48 0.225248 6 N px + 66 0.169303 8 N px 84 0.169342 10 N px + 67 0.166158 8 N py 85 0.166035 10 N py + 69 -0.156242 8 N s 87 0.155995 10 N s + 15 -0.154173 2 N s 51 0.153794 6 N s + + Vector 25 Occ=1.000000D+00 E=-2.264338D-01 + MO Center= -1.7D-03, -2.3D-03, -3.9D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.241568 2 N px 48 -0.241410 6 N px + 67 -0.196350 8 N py 85 0.196101 10 N py + 15 -0.165890 2 N s 51 -0.165755 6 N s + 69 0.166028 8 N s 87 0.165709 10 N s + 25 0.162650 3 C px 34 -0.162591 4 C px + + Vector 26 Occ=1.000000D+00 E=-2.253449D-01 + MO Center= 3.2D-04, -5.5D-04, -4.7D-06, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 -0.217465 8 N px 84 -0.217403 10 N px + 4 0.213875 1 C py 40 0.213939 5 C py + 13 0.205406 2 N py 49 0.205478 6 N py + 57 -0.161284 7 C px 75 -0.161254 9 C px + + Vector 27 Occ=1.000000D+00 E=-2.154681D-01 + MO Center= -1.6D-04, 3.4D-04, -4.0D-06, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.220647 2 N pz 50 -0.220605 6 N pz + 68 0.220581 8 N pz 86 -0.220640 10 N pz + 5 0.219106 1 C pz 41 -0.219061 5 C pz + 59 0.219091 7 C pz 77 -0.219134 9 C pz + + Vector 28 Occ=1.000000D+00 E=-2.125196D-01 + MO Center= -6.3D-04, 4.5D-04, -5.7D-06, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.218586 2 N py 49 0.218411 6 N py + 57 0.211677 7 C px 75 0.211743 9 C px + 4 0.189607 1 C py 40 0.189438 5 C py + 67 -0.178047 8 N py 85 -0.177886 10 N py + + Vector 29 Occ=1.000000D+00 E=-2.107809D-01 + MO Center= -4.4D-04, 5.1D-04, -4.9D-06, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.225017 8 N px 84 -0.225090 10 N px + 13 0.181298 2 N py 49 -0.181210 6 N py + 58 -0.170587 7 C py 76 0.170633 9 C py + 4 0.163794 1 C py 40 -0.163699 5 C py + + Vector 30 Occ=1.000000D+00 E=-2.097796D-01 + MO Center= 1.8D-04, -3.3D-04, -5.2D-06, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.225341 2 N pz 50 0.225388 6 N pz + 68 -0.225324 8 N pz 86 -0.225283 10 N pz + 5 0.220884 1 C pz 41 0.220926 5 C pz + 59 -0.220919 7 C pz 77 -0.220862 9 C pz + + Vector 31 Occ=1.000000D+00 E=-2.007735D-01 + MO Center= 4.6D-04, -9.7D-04, -4.9D-06, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 -0.263534 3 C px 34 0.263523 4 C px + 13 0.240879 2 N py 49 -0.240991 6 N py + 4 0.207784 1 C py 40 -0.207869 5 C py + 57 -0.208232 7 C px 75 0.208096 9 C px + 62 0.205263 7 C py 80 -0.205098 9 C py + + Vector 32 Occ=1.000000D+00 E=-1.131867D-01 + MO Center= -4.2D-05, 3.7D-05, -5.9D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.296247 3 C pz 32 0.296242 4 C pz + 27 0.242754 3 C pz 36 0.242753 4 C pz + 14 -0.221770 2 N pz 50 -0.221760 6 N pz + 68 -0.221815 8 N pz 86 -0.221824 10 N pz + 18 -0.157948 2 N pz 54 -0.157942 6 N pz + + Vector 33 Occ=0.000000D+00 E= 3.084401D-02 + MO Center= 2.7D-05, -1.6D-05, -5.6D-06, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.339487 3 C pz 36 -0.339491 4 C pz + 23 0.308894 3 C pz 32 -0.308904 4 C pz + 14 -0.223932 2 N pz 50 0.223941 6 N pz + 68 0.224019 8 N pz 86 -0.224019 10 N pz + 18 -0.206742 2 N pz 54 0.206754 6 N pz + + Vector 34 Occ=0.000000D+00 E= 1.288437D-01 + MO Center= -9.2D-03, 1.6D-02, -4.2D-06, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.617348 3 C py 35 0.615498 4 C py + 33 0.391935 4 C s 24 -0.385805 3 C s + 25 -0.355592 3 C px 34 -0.354709 4 C px + 80 0.277709 9 C py 62 0.275459 7 C py + 17 -0.249949 2 N py 53 -0.246785 6 N py + + Vector 35 Occ=0.000000D+00 E= 1.302066D-01 + MO Center= 9.8D-03, -1.6D-02, -6.2D-06, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.497939 3 C s 33 0.492893 4 C s + 6 -0.370800 1 C s 42 -0.371656 5 C s + 60 -0.371656 7 C s 78 -0.370870 9 C s + 53 0.265272 6 N py 17 -0.262140 2 N py + 49 0.243992 6 N py 13 -0.240976 2 N py + + Vector 36 Occ=0.000000D+00 E= 1.648613D-01 + MO Center= -4.8D-04, -4.6D-04, -9.1D-06, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.368186 7 C px 79 0.368115 9 C px + 25 0.352028 3 C px 34 0.352085 4 C px + 7 0.345603 1 C px 43 0.345711 5 C px + 6 0.321582 1 C s 42 -0.321614 5 C s + 60 0.320046 7 C s 78 -0.319772 9 C s + + Vector 37 Occ=0.000000D+00 E= 1.677671D-01 + MO Center= -3.8D-04, 9.5D-04, -7.7D-07, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.326321 1 C pz 45 -0.326183 5 C pz + 63 0.326001 7 C pz 81 -0.326222 9 C pz + 18 -0.311116 2 N pz 54 0.310966 6 N pz + 72 -0.310844 8 N pz 90 0.311042 10 N pz + 14 -0.241603 2 N pz 50 0.241483 6 N pz + + Vector 38 Occ=0.000000D+00 E= 1.862943D-01 + MO Center= 5.2D-04, -9.0D-04, -5.7D-06, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.310135 1 C pz 45 0.310339 5 C pz + 63 -0.310223 7 C pz 81 -0.310039 9 C pz + 18 -0.304172 2 N pz 54 -0.304358 6 N pz + 72 0.304287 8 N pz 90 0.304094 10 N pz + 5 0.274216 1 C pz 41 0.274375 5 C pz + + Vector 39 Occ=0.000000D+00 E= 2.152904D-01 + MO Center= 6.7D-05, 8.7D-05, -4.6D-06, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316783 1 C py 40 -0.316820 5 C py + 61 -0.312761 7 C px 79 0.313165 9 C px + 8 0.299539 1 C py 44 -0.299426 5 C py + 57 -0.299911 7 C px 75 0.299955 9 C px + 17 -0.290121 2 N py 53 0.290070 6 N py + + Vector 40 Occ=0.000000D+00 E= 2.396196D-01 + MO Center= -1.1D-04, -1.5D-04, -6.6D-06, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.391413 1 C pz 45 0.391397 5 C pz + 63 0.391536 7 C pz 81 0.391478 9 C pz + 18 -0.294450 2 N pz 72 -0.294557 8 N pz + 27 -0.293083 3 C pz 36 -0.293111 4 C pz + 54 -0.294427 6 N pz 90 -0.294497 10 N pz + + Vector 41 Occ=0.000000D+00 E= 2.953275D-01 + MO Center= 6.4D-04, -1.0D-03, -4.6D-06, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.473617 1 C s 42 1.475004 5 C s + 60 1.474143 7 C s 78 1.473040 9 C s + 15 -1.252507 2 N s 51 -1.253338 6 N s + 69 -1.254488 8 N s 87 -1.253420 10 N s + 7 -0.826766 1 C px 43 0.827149 5 C px + + Vector 42 Occ=0.000000D+00 E= 3.097203D-01 + MO Center= -4.8D-04, 1.2D-03, -1.6D-05, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 -1.358314 7 C s 78 1.359650 9 C s + 6 1.299354 1 C s 42 -1.298156 5 C s + 69 1.294049 8 N s 87 -1.295601 10 N s + 15 -1.235515 2 N s 51 1.234720 6 N s + 7 -0.905195 1 C px 43 -0.904798 5 C px + + Vector 43 Occ=0.000000D+00 E= 3.110944D-01 + MO Center= -2.9D-04, 1.8D-04, -6.0D-06, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -1.326495 2 N s 51 1.326009 6 N s + 6 1.316001 1 C s 42 -1.315689 5 C s + 69 -1.267189 8 N s 87 1.267446 10 N s + 60 1.253965 7 C s 78 -1.253948 9 C s + 7 -1.035905 1 C px 43 -1.035467 5 C px + + Vector 44 Occ=0.000000D+00 E= 3.415251D-01 + MO Center= -4.4D-05, 2.9D-06, 3.8D-06, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.607686 3 C pz 36 -0.607676 4 C pz + 23 0.434000 3 C pz 32 -0.433977 4 C pz + 9 -0.410565 1 C pz 45 0.410537 5 C pz + 63 0.410727 7 C pz 81 -0.410723 9 C pz + 5 -0.256498 1 C pz 41 0.256475 5 C pz + + Vector 45 Occ=0.000000D+00 E= 4.213065D-01 + MO Center= 1.7D-05, -3.9D-04, -3.6D-06, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.605344 1 C px 43 -2.605545 5 C px + 62 -2.355516 7 C py 80 2.355309 9 C py + 15 2.321457 2 N s 51 2.321661 6 N s + 69 -2.324954 8 N s 87 -2.324312 10 N s + 25 1.949419 3 C px 34 -1.949105 4 C px + + Vector 46 Occ=0.000000D+00 E= 4.906816D-01 + MO Center= -4.4D-05, 2.1D-05, -6.4D-06, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.760006 1 C px 43 2.759036 5 C px + 62 2.544233 7 C py 80 2.545031 9 C py + 15 2.155913 2 N s 51 -2.155331 6 N s + 69 2.159455 8 N s 87 -2.160118 10 N s + 25 1.936555 3 C px 34 1.935387 4 C px + + Vector 47 Occ=0.000000D+00 E= 5.066615D-01 + MO Center= 1.9D-04, -2.0D-04, -4.7D-06, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 5.011568 3 C s 33 -5.013395 4 C s + 7 -2.118445 1 C px 43 -2.119895 5 C px + 62 2.063127 7 C py 80 2.063146 9 C py + 15 -1.852607 2 N s 51 1.853508 6 N s + 69 1.849544 8 N s 87 -1.849439 10 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 0.998 0.999 0.998 1.000 1.000 1.000 1.000 0.995 0.995 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.999 0.998 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 30 28 29 + overlap 0.999 0.998 0.993 0.998 1.000 0.993 0.999 0.999 0.998 0.998 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 37 36 38 39 40 + overlap 1.000 0.998 0.998 1.000 1.000 0.999 1.000 0.999 1.000 0.999 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 42 43 44 45 46 47 48 49 50 + overlap 1.000 0.999 1.000 0.997 1.000 1.000 0.999 1.000 1.000 0.999 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 52 53 54 55 56 57 58 59 60 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 63 62 64 65 66 67 68 69 70 + overlap 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 72 73 74 75 76 77 78 79 80 + overlap 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000 0.998 1.000 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 83 84 85 86 87 88 89 90 + overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7595 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.00000059 y = -0.00000731 z = -0.00000985 + + moments of inertia (a.u.) + ------------------ + 1268.663560520478 31.957982696149 0.008152599222 + 31.957982696149 1231.363876404573 -0.075071755988 + 0.008152599222 -0.075071755988 2500.027427946683 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -1.000000 -33.000000 -32.000000 64.000000 + + 1 1 0 0 -0.000095 -0.000022 -0.000035 -0.000037 + 1 0 1 0 -0.000321 0.000079 0.000069 -0.000468 + 1 0 0 1 0.000007 0.000324 0.000314 -0.000630 + + 2 2 0 0 -68.134621 -347.070256 -336.643085 615.578721 + 2 1 1 0 -2.795699 6.582319 6.605187 -15.983204 + 2 1 0 1 -0.000049 0.002036 0.001991 -0.004076 + 2 0 2 0 -64.914225 -354.781258 -344.366365 634.233398 + 2 0 1 1 -0.001379 -0.019710 -0.019199 0.037530 + 2 0 0 2 -41.429296 -21.536584 -19.892714 0.000002 + + + Parallel integral file used 88 records with 0 large values + + + Task times cpu: 16.3s wall: 16.5s + + + NWChem Input Module + ------------------- + + + + NWChem Real-Time TDDFT Module + ----------------------------- + + + Tetracyanoethylene anion + + + + The DFT is already converged + + Total DFT energy = -447.487472125520 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 10 + No. of electrons : 65 + Alpha electrons : 33 + Beta electrons : 32 + Charge : -1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 90 + number of shells: 50 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 11.0 434 + N 0.65 49 13.0 434 + Grid pruning is: on + Number of quadrature shells: 490 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + *********************** + * Open-shell RT-TDDFT * + *********************** + + +****************************** WARNING ****************************** + Schwartz screening tolerance is similar to the Magnus interpolation + tolerance--this may cause problems with convergence. If + so, try loosening tol_interpol. +********************************************************************* + + + + Geometry Atoms Basis func. Nuc. charge Nuc. dip. mom. + ----------------------------------------------------------------------------------------- + *system 10 (100% ) 90 (100% ) 64.00 -0.00 -0.00 -0.00 + +=============== Geometry Initialization =============== + Active geometry: "system" + No linear dependencies + Number of atomic orbitals = 90 + Number of molecular orbitals = 90 +======================================================= + + + + System parameters + ----------------- + No. atoms : 10 + Wavefunction type : spin polarized + No. alpha electrons : 33 + No. beta electrons : 32 + Total no. electrons : 65 + System charge : -1 + + + 2e integrals + ------------ + tol2e for real part of Fock matrix: 1.0000E-08 + tol2e for imag part of Fock matrix: 1.0000E-10 + + + Propagation parameters + ---------------------- + End time (tmax) : 5.0000E+00 au = 1.2094E-01 fs + Time step (dt) : 2.0000E-01 au = 4.8378E-03 fs + No. time steps (nt) : 25 + Progagation method : 2nd order Magnus w/ self-consistent interpolation + Exponentiation method : Adaptive contractive power series + + + Tolerances + ---------- + Zero / comparison / check tolerance : 1.0000E-08 + Series convergence tolerance : 1.0000E-10 + Interpolation convergence tolerance : 1.0000E-07 + Reqd no. zero terms in series : 3 + Reqd no. zero terms in interpolation : 1 + + + Output and checking parameters + ------------------------------ + Quantites to print : messages, dipole, field, energy, + No. print points : 25 (once every 1 time steps) + No. checks : 25 (once every 1 time steps) + No. restart points : None + Checking level : 3 (full--not implemented yet) + Profiling : No + + + Dipole and quadrupole matrices + ------------------------------ + Center of mass = (-5.9197E-07, -7.3102E-06, -9.8512E-06) + norm[D_x] = 2.4806E+01 + norm[D_y] = 2.6830E+01 + norm[D_z] = 9.8738E+00 + norm[Q_xx] = 1.1372E+02 + norm[Q_xy] = 3.9157E+01 + norm[Q_xz] = 1.7875E+01 + norm[Q_yy] = 1.1740E+02 + norm[Q_yz] = 3.0555E+01 + norm[Q_zz] = 1.6994E+01 + + + Applied fields + -------------- + + "ka" + Type : delta + Polarization : z + Field maximum : 1.0000E-03 au = 5.1421E-01 V/nm + + "kb" + Type : delta + Polarization : z + Field maximum : ********** au = ********** V/nm + + + Excitation rules + ---------------- + Excite geometry "system" with "ka" + Excite geometry "system" with "kb" + + + Open shell propagation + ---------------------- + + + Initial state: Imported open shell MO eigenvectors + -------------------------------------------------- + +****************************** WARNING ****************************** + Starting movecs not specified--trying SCF output: + ./perm/tcne.movecs +********************************************************************* + + + Vector Occupation Eigenvalue [au] + -------------------------------------------- + 1 1.00 -1.42176034E+01 + 2 1.00 -1.42175905E+01 + 3 1.00 -1.42175804E+01 + 4 1.00 -1.42175506E+01 + 5 1.00 -1.01248957E+01 + 6 1.00 -1.01246298E+01 + 7 1.00 -1.01083257E+01 + 8 1.00 -1.01083010E+01 + 9 1.00 -1.01082917E+01 + 10 1.00 -1.01082059E+01 + 11 1.00 -8.10745341E-01 + 12 1.00 -8.02235957E-01 + 13 1.00 -7.98062413E-01 + 14 1.00 -7.95981006E-01 + 15 1.00 -7.14472860E-01 + 16 1.00 -6.17753488E-01 + 17 1.00 -4.89335849E-01 + 18 1.00 -4.11965388E-01 + 19 1.00 -4.11028811E-01 + 20 1.00 -3.03817082E-01 + 21 1.00 -2.56834935E-01 + 22 1.00 -2.43432262E-01 + 23 1.00 -2.39607337E-01 + 24 1.00 -2.38226614E-01 + 25 1.00 -2.31811401E-01 + 26 1.00 -2.27183534E-01 + 27 1.00 -2.25888155E-01 + 28 1.00 -2.21294443E-01 + 29 1.00 -2.14720828E-01 + 30 1.00 -2.13546034E-01 + 31 1.00 -2.03003560E-01 + 32 1.00 -1.44131798E-01 + 33 1.00 -4.13445175E-02 + 34 0.00 1.25662763E-01 + 35 0.00 1.27507668E-01 + 36 0.00 1.55711520E-01 + 37 0.00 1.63868529E-01 + 38 0.00 1.73719198E-01 + 39 0.00 2.14953379E-01 + 40 0.00 2.27021511E-01 + 41 0.00 2.91651592E-01 + 42 0.00 3.04032016E-01 + 43 0.00 3.09114476E-01 + 44 0.00 3.16242128E-01 + 45 0.00 4.19110966E-01 + 46 0.00 4.90712270E-01 + 47 0.00 4.95907687E-01 + 48 0.00 5.19937339E-01 + 49 0.00 6.01650682E-01 + 50 0.00 6.05836840E-01 + 51 0.00 6.14054731E-01 + 52 0.00 6.42292304E-01 + 53 0.00 6.75313435E-01 + 54 0.00 6.83141130E-01 + 55 0.00 6.99513063E-01 + 56 0.00 7.24781290E-01 + 57 0.00 7.40441375E-01 + 58 0.00 7.61371897E-01 + 59 0.00 7.79152754E-01 + 60 0.00 7.92243806E-01 + 61 0.00 7.96785744E-01 + 62 0.00 8.02653898E-01 + 63 0.00 8.10611482E-01 + 64 0.00 8.26645450E-01 + 65 0.00 8.53412588E-01 + 66 0.00 8.68739469E-01 + 67 0.00 8.90155043E-01 + 68 0.00 9.22416139E-01 + 69 0.00 9.22973478E-01 + 70 0.00 9.58267720E-01 + 71 0.00 9.72733059E-01 + 72 0.00 9.87230371E-01 + 73 0.00 1.02469620E+00 + 74 0.00 1.05216087E+00 + 75 0.00 1.06378520E+00 + 76 0.00 1.08127371E+00 + 77 0.00 1.13208483E+00 + 78 0.00 1.15296008E+00 + 79 0.00 1.15498550E+00 + 80 0.00 1.16126971E+00 + 81 0.00 1.19461844E+00 + 82 0.00 1.31434178E+00 + 83 0.00 1.35746835E+00 + 84 0.00 1.48499118E+00 + 85 0.00 1.61332648E+00 + 86 0.00 1.68484035E+00 + 87 0.00 1.76183480E+00 + 88 0.00 1.88445013E+00 + 89 0.00 1.96816723E+00 + 90 0.00 1.97965379E+00 + + + Vector Occupation Eigenvalue [au] + -------------------------------------------- + 1 1.00 -1.42143124E+01 + 2 1.00 -1.42143010E+01 + 3 1.00 -1.42142899E+01 + 4 1.00 -1.42142589E+01 + 5 1.00 -1.01202170E+01 + 6 1.00 -1.01199116E+01 + 7 1.00 -1.01094712E+01 + 8 1.00 -1.01094462E+01 + 9 1.00 -1.01094348E+01 + 10 1.00 -1.01093485E+01 + 11 1.00 -8.05604792E-01 + 12 1.00 -7.97458126E-01 + 13 1.00 -7.93370046E-01 + 14 1.00 -7.91151245E-01 + 15 1.00 -7.03048002E-01 + 16 1.00 -6.06494213E-01 + 17 1.00 -4.86225226E-01 + 18 1.00 -4.08793462E-01 + 19 1.00 -4.08395239E-01 + 20 1.00 -2.86183311E-01 + 21 1.00 -2.43219405E-01 + 22 1.00 -2.38629822E-01 + 23 1.00 -2.34123872E-01 + 24 1.00 -2.33137907E-01 + 25 1.00 -2.26433828E-01 + 26 1.00 -2.25344925E-01 + 27 1.00 -2.15468076E-01 + 28 1.00 -2.12519619E-01 + 29 1.00 -2.10780887E-01 + 30 1.00 -2.09779648E-01 + 31 1.00 -2.00773489E-01 + 32 1.00 -1.13186700E-01 + 33 0.00 3.08440126E-02 + 34 0.00 1.28843678E-01 + 35 0.00 1.30206598E-01 + 36 0.00 1.64861282E-01 + 37 0.00 1.67767092E-01 + 38 0.00 1.86294285E-01 + 39 0.00 2.15290380E-01 + 40 0.00 2.39619615E-01 + 41 0.00 2.95327508E-01 + 42 0.00 3.09720278E-01 + 43 0.00 3.11094368E-01 + 44 0.00 3.41525149E-01 + 45 0.00 4.21306491E-01 + 46 0.00 4.90681586E-01 + 47 0.00 5.06661495E-01 + 48 0.00 5.24994493E-01 + 49 0.00 6.04499050E-01 + 50 0.00 6.10684972E-01 + 51 0.00 6.18599340E-01 + 52 0.00 6.41490091E-01 + 53 0.00 6.77104961E-01 + 54 0.00 6.81856182E-01 + 55 0.00 6.99743828E-01 + 56 0.00 7.25017989E-01 + 57 0.00 7.42941899E-01 + 58 0.00 7.63740952E-01 + 59 0.00 7.80668632E-01 + 60 0.00 7.93419903E-01 + 61 0.00 7.97924438E-01 + 62 0.00 8.11502828E-01 + 63 0.00 8.15845578E-01 + 64 0.00 8.29047981E-01 + 65 0.00 8.55572356E-01 + 66 0.00 8.73592979E-01 + 67 0.00 9.06469695E-01 + 68 0.00 9.25585091E-01 + 69 0.00 9.34434153E-01 + 70 0.00 9.68573110E-01 + 71 0.00 9.76171522E-01 + 72 0.00 9.95425753E-01 + 73 0.00 1.02641743E+00 + 74 0.00 1.05659091E+00 + 75 0.00 1.07698625E+00 + 76 0.00 1.08338135E+00 + 77 0.00 1.13183018E+00 + 78 0.00 1.15566496E+00 + 79 0.00 1.16156559E+00 + 80 0.00 1.16554293E+00 + 81 0.00 1.19680840E+00 + 82 0.00 1.32257558E+00 + 83 0.00 1.36175536E+00 + 84 0.00 1.48670297E+00 + 85 0.00 1.61925430E+00 + 86 0.00 1.68760333E+00 + 87 0.00 1.76656932E+00 + 88 0.00 1.88900469E+00 + 89 0.00 1.97231562E+00 + 90 0.00 1.98384930E+00 + + + Integral file = ./scratch/tcne.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 67 Max. records in file = 362063 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.337D+05 #integrals = 4.269D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./scratch/tcne.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 21 Max. recs in file = 1930851 + +: 0.00000 ### Propagation started ### +: 0.00000 ### Checks passed ### +: 0.00000 3.721695025761E+002 # Enuc +: 0.00000 -1.351704836216E+003 # Ecore +: 0.00000 5.922067434718E+002 # Ecoul +: 0.00000 -6.015888185509E+001 # Exc(1) +: 0.00000 0.000000000000E+000 # Exc(2) +: 0.00000 -4.474874720236E+002 # Etot +: 0.00000 -1.591615728103E-012 # Eadded +: 0.00000 7.595146795251E-001 # +: 0.00000 -5.953948503823E-005 -3.895680552102E-004 -3.064735189627E-004 # Dipole moment [system] (alpha spin) +: 0.00000 -7.264441726385E-005 -3.992444925354E-004 -3.168546410076E-004 # Dipole moment [system] (beta spin) +: 0.00000 -9.478622499337E-005 -3.206140368199E-004 7.160018859481E-006 # Dipole moment [system] (total spin) +: 0.00000 0.000000000000E+000 0.000000000000E+000 1.000000000000E-003 # Applied E-field [system] (alpha spin) +: 0.00000 0.000000000000E+000 0.000000000000E+000 -1.000000000000E-003 # Applied E-field [system] (beta spin) +: 0.00000 1.484872460544E-007 # Magnus interpol (matrix 1 of 2) +: 0.00000 1.732168954938E-007 # Magnus interpol (matrix 2 of 2) +: 0.00000 7.132736623561E-010 # Magnus interpol (matrix 1 of 2) +: 0.00000 4.043301249368E-010 # Magnus interpol (matrix 2 of 2) +: 0.00000 3 # Magnus total interpolations +: 0.20000 ### Checks passed ### +: 0.20000 ### Estimated time remaining: 3 minute(s) 0 second(s) ### +: 0.20000 3.721695025761E+002 # Enuc +: 0.20000 -1.351704840411E+003 # Ecore +: 0.20000 5.922067492977E+002 # Ecoul +: 0.20000 -6.015888337119E+001 # Exc(1) +: 0.20000 0.000000000000E+000 # Exc(2) +: 0.20000 -4.474874719084E+002 # Etot +: 0.20000 1.151242940978E-007 # Eadded +: 0.20000 7.595147916225E-001 # +: 0.20000 -5.865721279541E-005 -3.883095245678E-004 -1.871771927903E-004 # Dipole moment [system] (alpha spin) +: 0.20000 -7.172409201850E-005 -3.979753000545E-004 -4.278040661685E-004 # Dipole moment [system] (beta spin) +: 0.20000 -9.298362746968E-005 -3.180863136887E-004 1.550691987095E-005 # Dipole moment [system] (total spin) +: 0.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 0.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 0.20000 8.594159983666E-008 # Magnus interpol (matrix 1 of 2) +: 0.20000 1.121912969193E-007 # Magnus interpol (matrix 2 of 2) +: 0.20000 3.478565657744E-009 # Magnus interpol (matrix 1 of 2) +: 0.20000 4.791932850523E-009 # Magnus interpol (matrix 2 of 2) +: 0.20000 3 # Magnus total interpolations +: 0.40000 ### Checks passed ### +: 0.40000 ### Estimated time remaining: 2 minute(s) 36 second(s) ### +: 0.40000 3.721695025761E+002 # Enuc +: 0.40000 -1.351704850804E+003 # Ecore +: 0.40000 5.922067618559E+002 # Ecoul +: 0.40000 -6.015888553676E+001 # Exc(1) +: 0.40000 0.000000000000E+000 # Exc(2) +: 0.40000 -4.474874719084E+002 # Etot +: 0.40000 1.151206561190E-007 # Eadded +: 0.40000 7.595147788764E-001 # +: 0.40000 -5.630165332171E-005 -3.849104613174E-004 8.766380208665E-007 # Dipole moment [system] (alpha spin) +: 0.40000 -6.925447019945E-005 -3.945421673901E-004 -5.971257812333E-004 # Dipole moment [system] (beta spin) +: 0.40000 -8.815844624088E-005 -3.112541177632E-004 3.423903561738E-005 # Dipole moment [system] (total spin) +: 0.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 0.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 0.40000 5.462601926354E-009 # Magnus interpol (matrix 1 of 2) +: 0.40000 8.794724948302E-009 # Magnus interpol (matrix 2 of 2) +: 0.40000 2 # Magnus total interpolations +: 0.60000 ### Checks passed ### +: 0.60000 ### Estimated time remaining: 2 minute(s) 12 second(s) ### +: 0.60000 3.721695025761E+002 # Enuc +: 0.60000 -1.351704867401E+003 # Ecore +: 0.60000 5.922067832048E+002 # Ecoul +: 0.60000 -6.015889028855E+001 # Exc(1) +: 0.60000 0.000000000000E+000 # Exc(2) +: 0.60000 -4.474874719084E+002 # Etot +: 0.60000 1.151206561190E-007 # Eadded +: 0.60000 7.595147598738E-001 # +: 0.60000 -5.257196439068E-005 -3.795067040739E-004 1.925261436023E-004 # Dipole moment [system] (alpha spin) +: 0.60000 -6.534073147613E-005 -3.890848925163E-004 -7.736804486481E-004 # Dipole moment [system] (beta spin) +: 0.60000 -8.051501854744E-005 -3.003930856647E-004 4.933387378411E-005 # Dipole moment [system] (total spin) +: 0.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 0.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 0.60000 7.120236178437E-009 # Magnus interpol (matrix 1 of 2) +: 0.60000 5.978946893137E-009 # Magnus interpol (matrix 2 of 2) +: 0.60000 2 # Magnus total interpolations +: 0.80000 ### Checks passed ### +: 0.80000 ### Estimated time remaining: 1 minute(s) 58 second(s) ### +: 0.80000 3.721695025761E+002 # Enuc +: 0.80000 -1.351704884935E+003 # Ecore +: 0.80000 5.922068048816E+002 # Ecoul +: 0.80000 -6.015889443083E+001 # Exc(1) +: 0.80000 0.000000000000E+000 # Exc(2) +: 0.80000 -4.474874719084E+002 # Etot +: 0.80000 1.151198603111E-007 # Eadded +: 0.80000 7.595147293529E-001 # +: 0.80000 -4.788411534840E-005 -3.727723189444E-004 3.772593329427E-004 # Dipole moment [system] (alpha spin) +: 0.80000 -6.041276470903E-005 -3.822920476733E-004 -9.467013406780E-004 # Dipole moment [system] (beta spin) +: 0.80000 -7.089920274161E-005 -2.868658556974E-004 6.104617109454E-005 # Dipole moment [system] (total spin) +: 0.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 0.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 0.80000 6.764183435592E-009 # Magnus interpol (matrix 1 of 2) +: 0.80000 1.202645871778E-008 # Magnus interpol (matrix 2 of 2) +: 0.80000 2 # Magnus total interpolations +: 1.00000 ### Checks passed ### +: 1.00000 ### Estimated time remaining: 1 minute(s) 48 second(s) ### +: 1.00000 3.721695025761E+002 # Enuc +: 1.00000 -1.351704902908E+003 # Ecore +: 1.00000 5.922068282740E+002 # Ecoul +: 1.00000 -6.015889985017E+001 # Exc(1) +: 1.00000 0.000000000000E+000 # Exc(2) +: 1.00000 -4.474874719084E+002 # Etot +: 1.00000 1.151177002612E-007 # Eadded +: 1.00000 7.595146841749E-001 # +: 1.00000 -4.261991741039E-005 -3.651925506754E-004 5.161286267063E-004 # Dipole moment [system] (alpha spin) +: 1.00000 -5.486694915469E-005 -3.746641222202E-004 -1.078281918491E-003 # Dipole moment [system] (beta spin) +: 1.00000 -6.008918924216E-005 -2.716581619691E-004 6.833488704501E-005 # Dipole moment [system] (total spin) +: 1.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 1.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 1.00000 2.343217841982E-009 # Magnus interpol (matrix 1 of 2) +: 1.00000 4.419774324305E-009 # Magnus interpol (matrix 2 of 2) +: 1.00000 2 # Magnus total interpolations +: 1.20000 ### Checks passed ### +: 1.20000 ### Estimated time remaining: 1 minute(s) 39 second(s) ### +: 1.20000 3.721695025761E+002 # Enuc +: 1.20000 -1.351704916267E+003 # Ecore +: 1.20000 5.922068453457E+002 # Ecoul +: 1.20000 -6.015890356286E+001 # Exc(1) +: 1.20000 0.000000000000E+000 # Exc(2) +: 1.20000 -4.474874719084E+002 # Etot +: 1.20000 1.151186097559E-007 # Eadded +: 1.20000 7.595146240354E-001 # +: 1.20000 -3.723339929884E-005 -3.574479476045E-004 6.173162268557E-004 # Dipole moment [system] (alpha spin) +: 1.20000 -4.917378862324E-005 -3.669005390119E-004 -1.176445502330E-003 # Dipole moment [system] (beta spin) +: 1.20000 -4.900951057074E-005 -2.561499756855E-004 7.135890335588E-005 # Dipole moment [system] (total spin) +: 1.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 1.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 1.20000 3.720762142834E-009 # Magnus interpol (matrix 1 of 2) +: 1.20000 4.534621345087E-009 # Magnus interpol (matrix 2 of 2) +: 1.20000 2 # Magnus total interpolations +: 1.40000 ### Checks passed ### +: 1.40000 ### Estimated time remaining: 1 minute(s) 32 second(s) ### +: 1.40000 3.721695025761E+002 # Enuc +: 1.40000 -1.351704924460E+003 # Ecore +: 1.40000 5.922068568633E+002 # Ecoul +: 1.40000 -6.015890688770E+001 # Exc(1) +: 1.40000 0.000000000000E+000 # Exc(2) +: 1.40000 -4.474874719084E+002 # Etot +: 1.40000 1.151183823822E-007 # Eadded +: 1.40000 7.595145470094E-001 # +: 1.40000 -3.190793002794E-005 -3.498541013087E-004 7.194089955592E-004 # Dipole moment [system] (alpha spin) +: 1.40000 -4.353385622657E-005 -3.593322803566E-004 -1.282263544897E-003 # Dipole moment [system] (beta spin) +: 1.40000 -3.804410893515E-005 -2.409878707450E-004 6.763362949254E-005 # Dipole moment [system] (total spin) +: 1.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 1.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 1.40000 8.350649061128E-009 # Magnus interpol (matrix 1 of 2) +: 1.40000 1.188542664288E-008 # Magnus interpol (matrix 2 of 2) +: 1.40000 2 # Magnus total interpolations +: 1.60000 ### Checks passed ### +: 1.60000 ### Estimated time remaining: 1 minute(s) 25 second(s) ### +: 1.60000 3.721695025761E+002 # Enuc +: 1.60000 -1.351704926101E+003 # Ecore +: 1.60000 5.922068600202E+002 # Ecoul +: 1.60000 -6.015890840369E+001 # Exc(1) +: 1.60000 0.000000000000E+000 # Exc(2) +: 1.60000 -4.474874719084E+002 # Etot +: 1.60000 1.151190645032E-007 # Eadded +: 1.60000 7.595144532900E-001 # +: 1.60000 -2.703158970085E-005 -3.429257609096E-004 7.485441157496E-004 # Dipole moment [system] (alpha spin) +: 1.60000 -3.834888991427E-005 -3.524874933953E-004 -1.319578342225E-003 # Dipole moment [system] (beta spin) +: 1.60000 -2.798280231708E-005 -2.272147433917E-004 5.945395235421E-005 # Dipole moment [system] (total spin) +: 1.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 1.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 1.60000 2.316280500736E-009 # Magnus interpol (matrix 1 of 2) +: 1.60000 4.352603832913E-009 # Magnus interpol (matrix 2 of 2) +: 1.60000 2 # Magnus total interpolations +: 1.80000 ### Checks passed ### +: 1.80000 ### Estimated time remaining: 1 minute(s) 19 second(s) ### +: 1.80000 3.721695025761E+002 # Enuc +: 1.80000 -1.351704921277E+003 # Ecore +: 1.80000 5.922068557105E+002 # Ecoul +: 1.80000 -6.015890891857E+001 # Exc(1) +: 1.80000 0.000000000000E+000 # Exc(2) +: 1.80000 -4.474874719084E+002 # Etot +: 1.80000 1.151195192506E-007 # Eadded +: 1.80000 7.595143463723E-001 # +: 1.80000 -2.248738632638E-005 -3.365007426339E-004 7.598480079908E-004 # Dipole moment [system] (alpha spin) +: 1.80000 -3.351290605558E-005 -3.462142544830E-004 -1.342829246958E-003 # Dipole moment [system] (beta spin) +: 1.80000 -1.860261506614E-005 -2.145164861851E-004 4.750693986311E-005 # Dipole moment [system] (total spin) +: 1.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 1.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 1.80000 4.837985567718E-010 # Magnus interpol (matrix 1 of 2) +: 1.80000 1.603961408136E-010 # Magnus interpol (matrix 2 of 2) +: 1.80000 2 # Magnus total interpolations +: 2.00000 ### Checks passed ### +: 2.00000 ### Estimated time remaining: 1 minute(s) 13 second(s) ### +: 2.00000 3.721695025761E+002 # Enuc +: 2.00000 -1.351704911215E+003 # Ecore +: 2.00000 5.922068446752E+002 # Ecoul +: 2.00000 -6.015890794453E+001 # Exc(1) +: 2.00000 0.000000000000E+000 # Exc(2) +: 2.00000 -4.474874719084E+002 # Etot +: 2.00000 1.151187234427E-007 # Eadded +: 2.00000 7.595142276791E-001 # +: 2.00000 -1.828123757086E-005 -3.306460703145E-004 7.594455689247E-004 # Dipole moment [system] (alpha spin) +: 2.00000 -2.904090453804E-005 -3.405836978425E-004 -1.359905599701E-003 # Dipole moment [system] (beta spin) +: 2.00000 -9.924464771771E-006 -2.030312572341E-004 3.002814805366E-005 # Dipole moment [system] (total spin) +: 2.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 2.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 2.00000 1.194865828502E-008 # Magnus interpol (matrix 1 of 2) +: 2.00000 1.389296966359E-008 # Magnus interpol (matrix 2 of 2) +: 2.00000 2 # Magnus total interpolations +: 2.20000 ### Checks passed ### +: 2.20000 ### Estimated time remaining: 1 minute(s) 7 second(s) ### +: 2.20000 3.721695025761E+002 # Enuc +: 2.20000 -1.351704897675E+003 # Ecore +: 2.20000 5.922068299033E+002 # Ecoul +: 2.20000 -6.015890671325E+001 # Exc(1) +: 2.20000 0.000000000000E+000 # Exc(2) +: 2.20000 -4.474874719084E+002 # Etot +: 2.20000 1.151153128376E-007 # Eadded +: 2.20000 7.595140993659E-001 # +: 2.20000 -1.423389424993E-005 -3.250211770771E-004 7.072171680111E-004 # Dipole moment [system] (alpha spin) +: 2.20000 -2.475703598215E-005 -3.352555374088E-004 -1.326328618185E-003 # Dipole moment [system] (beta spin) +: 2.20000 -1.593252912713E-006 -1.920782035558E-004 1.137672865582E-005 # Dipole moment [system] (total spin) +: 2.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 2.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 2.20000 2.355172723512E-009 # Magnus interpol (matrix 1 of 2) +: 2.20000 4.405811715458E-009 # Magnus interpol (matrix 2 of 2) +: 2.20000 2 # Magnus total interpolations +: 2.40000 ### Checks passed ### +: 2.40000 ### Estimated time remaining: 1 minute(s) 1 second(s) ### +: 2.40000 3.721695025761E+002 # Enuc +: 2.40000 -1.351704882003E+003 # Ecore +: 2.40000 5.922068123155E+002 # Ecoul +: 2.40000 -6.015890479756E+001 # Exc(1) +: 2.40000 0.000000000000E+000 # Exc(2) +: 2.40000 -4.474874719084E+002 # Etot +: 2.40000 1.151173592007E-007 # Eadded +: 2.40000 7.595139651983E-001 # +: 2.40000 -1.005856088021E-005 -3.192348135563E-004 6.462744516391E-004 # Dipole moment [system] (alpha spin) +: 2.40000 -2.037510653530E-005 -3.298355125461E-004 -1.286028665515E-003 # Dipole moment [system] (beta spin) +: 2.40000 6.964009854116E-006 -1.808718151874E-004 -9.266035046116E-006 # Dipole moment [system] (total spin) +: 2.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 2.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 2.40000 6.261698048959E-009 # Magnus interpol (matrix 1 of 2) +: 2.40000 5.045764472911E-009 # Magnus interpol (matrix 2 of 2) +: 2.40000 2 # Magnus total interpolations +: 2.60000 ### Checks passed ### +: 2.60000 ### Estimated time remaining: 56 second(s) ### +: 2.60000 3.721695025761E+002 # Enuc +: 2.60000 -1.351704865297E+003 # Ecore +: 2.60000 5.922067938552E+002 # Ecoul +: 2.60000 -6.015890304300E+001 # Exc(1) +: 2.60000 0.000000000000E+000 # Exc(2) +: 2.60000 -4.474874719084E+002 # Etot +: 2.60000 1.151175865743E-007 # Eadded +: 2.60000 7.595138276122E-001 # +: 2.60000 -5.492054276246E-006 -3.129113633786E-004 5.864577329077E-004 # Dipole moment [system] (alpha spin) +: 2.60000 -1.563231377411E-005 -3.239401520005E-004 -1.246956393094E-003 # Dipole moment [system] (beta spin) +: 2.60000 1.627330924059E-005 -1.686530044243E-004 -3.001048135685E-005 # Dipole moment [system] (total spin) +: 2.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 2.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 2.60000 1.112267788983E-008 # Magnus interpol (matrix 1 of 2) +: 2.60000 1.149639738962E-008 # Magnus interpol (matrix 2 of 2) +: 2.60000 2 # Magnus total interpolations +: 2.80000 ### Checks passed ### +: 2.80000 ### Estimated time remaining: 51 second(s) ### +: 2.80000 3.721695025761E+002 # Enuc +: 2.80000 -1.351704849316E+003 # Ecore +: 2.80000 5.922067766230E+002 # Ecoul +: 2.80000 -6.015890179122E+001 # Exc(1) +: 2.80000 0.000000000000E+000 # Exc(2) +: 2.80000 -4.474874719084E+002 # Etot +: 2.80000 1.151186097559E-007 # Eadded +: 2.80000 7.595136888751E-001 # +: 2.80000 -4.481536262091E-007 -3.058564741290E-004 4.936917452549E-004 # Dipole moment [system] (alpha spin) +: 2.80000 -1.043772080500E-005 -3.173654470379E-004 -1.174823979183E-003 # Dipole moment [system] (beta spin) +: 2.80000 2.651180290592E-005 -1.550234102599E-004 -5.064405509811E-005 # Dipole moment [system] (total spin) +: 2.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 2.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 2.80000 2.030585255497E-009 # Magnus interpol (matrix 1 of 2) +: 2.80000 3.244898794108E-009 # Magnus interpol (matrix 2 of 2) +: 2.80000 2 # Magnus total interpolations +: 3.00000 ### Checks passed ### +: 3.00000 ### Estimated time remaining: 45 second(s) ### +: 3.00000 3.721695025761E+002 # Enuc +: 3.00000 -1.351704832460E+003 # Ecore +: 3.00000 5.922067585387E+002 # Ecoul +: 3.00000 -6.015890056295E+001 # Exc(1) +: 3.00000 0.000000000000E+000 # Exc(2) +: 3.00000 -4.474874719084E+002 # Etot +: 3.00000 1.151164497060E-007 # Eadded +: 3.00000 7.595135519282E-001 # +: 3.00000 5.357576268850E-006 -2.976525304037E-004 4.045780851877E-004 # Dipole moment [system] (alpha spin) +: 3.00000 -4.503434366754E-006 -3.096853187490E-004 -1.103110952053E-003 # Dipole moment [system] (beta spin) +: 3.00000 3.825181921790E-005 -1.391393382288E-004 -6.804468803540E-005 # Dipole moment [system] (total spin) +: 3.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 3.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 3.00000 3.106239709894E-009 # Magnus interpol (matrix 1 of 2) +: 3.00000 1.509196545513E-009 # Magnus interpol (matrix 2 of 2) +: 3.00000 2 # Magnus total interpolations +: 3.20000 ### Checks passed ### +: 3.20000 ### Estimated time remaining: 40 second(s) ### +: 3.20000 3.721695025761E+002 # Enuc +: 3.20000 -1.351704816265E+003 # Ecore +: 3.20000 5.922067417582E+002 # Ecoul +: 3.20000 -6.015889997811E+001 # Exc(1) +: 3.20000 0.000000000000E+000 # Exc(2) +: 3.20000 -4.474874719084E+002 # Etot +: 3.20000 1.151177002612E-007 # Eadded +: 3.20000 7.595134186282E-001 # +: 3.20000 1.178251781120E-005 -2.885049561216E-004 3.309559379105E-004 # Dipole moment [system] (alpha spin) +: 3.20000 2.030741766745E-006 -3.010929026015E-004 -1.045451582707E-003 # Dipole moment [system] (beta spin) +: 3.20000 5.121093687954E-005 -1.213993477567E-004 -8.400746596674E-005 # Dipole moment [system] (total spin) +: 3.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 3.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 3.20000 7.163503790153E-009 # Magnus interpol (matrix 1 of 2) +: 3.20000 5.663847169046E-009 # Magnus interpol (matrix 2 of 2) +: 3.20000 2 # Magnus total interpolations +: 3.40000 ### Checks passed ### +: 3.40000 ### Estimated time remaining: 35 second(s) ### +: 3.40000 3.721695025761E+002 # Enuc +: 3.40000 -1.351704798831E+003 # Ecore +: 3.40000 5.922067237806E+002 # Ecoul +: 3.40000 -6.015889943385E+001 # Exc(1) +: 3.40000 0.000000000000E+000 # Exc(2) +: 3.40000 -4.474874719084E+002 # Etot +: 3.40000 1.151158812718E-007 # Eadded +: 3.40000 7.595132899872E-001 # +: 3.40000 1.875264328000E-005 -2.784461470791E-004 2.314100611899E-004 # Dipole moment [system] (alpha spin) +: 3.40000 9.095412240256E-006 -2.916105176931E-004 -9.588240619641E-004 # Dipole moment [system] (beta spin) +: 3.40000 6.524573285382E-005 -1.018581538190E-004 -9.692582194439E-005 # Dipole moment [system] (total spin) +: 3.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 3.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 3.40000 3.363044953630E-009 # Magnus interpol (matrix 1 of 2) +: 3.40000 4.407084697178E-009 # Magnus interpol (matrix 2 of 2) +: 3.40000 2 # Magnus total interpolations +: 3.60000 ### Checks passed ### +: 3.60000 ### Estimated time remaining: 30 second(s) ### +: 3.60000 3.721695025761E+002 # Enuc +: 3.60000 -1.351704781251E+003 # Ecore +: 3.60000 5.922067058953E+002 # Ecoul +: 3.60000 -6.015889912865E+001 # Exc(1) +: 3.60000 0.000000000000E+000 # Exc(2) +: 3.60000 -4.474874719084E+002 # Etot +: 3.60000 1.151145170297E-007 # Eadded +: 3.60000 7.595131668014E-001 # +: 3.60000 2.612468124319E-005 -2.676948812770E-004 1.535212883943E-004 # Dipole moment [system] (alpha spin) +: 3.60000 1.655018821189E-005 -2.814486011555E-004 -8.893174096264E-004 # Dipole moment [system] (beta spin) +: 3.60000 8.007254677800E-005 -8.094497149358E-005 -1.053079424022E-004 # Dipole moment [system] (total spin) +: 3.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 3.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 3.60000 1.238214641930E-009 # Magnus interpol (matrix 1 of 2) +: 3.60000 8.772960136127E-011 # Magnus interpol (matrix 2 of 2) +: 3.60000 2 # Magnus total interpolations +: 3.80000 ### Checks passed ### +: 3.80000 ### Estimated time remaining: 25 second(s) ### +: 3.80000 3.721695025761E+002 # Enuc +: 3.80000 -1.351704762245E+003 # Ecore +: 3.80000 5.922066861951E+002 # Ecoul +: 3.80000 -6.015889843509E+001 # Exc(1) +: 3.80000 0.000000000000E+000 # Exc(2) +: 3.80000 -4.474874719084E+002 # Etot +: 3.80000 1.151173592007E-007 # Eadded +: 3.80000 7.595130494618E-001 # +: 3.80000 3.356941895127E-005 -2.567073907764E-004 8.315826174401E-005 # Dipole moment [system] (alpha spin) +: 3.80000 2.406617066519E-005 -2.710544237390E-004 -8.249130512069E-004 # Dipole moment [system] (beta spin) +: 3.80000 9.503326692162E-005 -5.956330358003E-005 -1.112666106331E-004 # Dipole moment [system] (total spin) +: 3.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 3.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 3.80000 3.712984808502E-009 # Magnus interpol (matrix 1 of 2) +: 3.80000 2.037430446578E-009 # Magnus interpol (matrix 2 of 2) +: 3.80000 2 # Magnus total interpolations +: 4.00000 ### Checks passed ### +: 4.00000 ### Estimated time remaining: 20 second(s) ### +: 4.00000 3.721695025761E+002 # Enuc +: 4.00000 -1.351704744802E+003 # Ecore +: 4.00000 5.922066685186E+002 # Ecoul +: 4.00000 -6.015889820083E+001 # Exc(1) +: 4.00000 0.000000000000E+000 # Exc(2) +: 4.00000 -4.474874719084E+002 # Etot +: 4.00000 1.151155402113E-007 # Eadded +: 4.00000 7.595129384845E-001 # +: 4.00000 4.078776649230E-005 -2.458936639300E-004 6.645798590004E-006 # Dipole moment [system] (alpha spin) +: 4.00000 3.134749473510E-005 -2.608297894993E-004 -7.504380330129E-004 # Dipole moment [system] (beta spin) +: 4.00000 1.095329385503E-004 -3.852494252321E-005 -1.133040555931E-004 # Dipole moment [system] (total spin) +: 4.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 4.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 4.00000 3.427792716337E-009 # Magnus interpol (matrix 1 of 2) +: 4.00000 4.233229766726E-009 # Magnus interpol (matrix 2 of 2) +: 4.00000 2 # Magnus total interpolations +: 4.20000 ### Checks passed ### +: 4.20000 ### Estimated time remaining: 15 second(s) ### +: 4.20000 3.721695025761E+002 # Enuc +: 4.20000 -1.351704728000E+003 # Ecore +: 4.20000 5.922066509873E+002 # Ecoul +: 4.20000 -6.015889747167E+001 # Exc(1) +: 4.20000 0.000000000000E+000 # Exc(2) +: 4.20000 -4.474874719084E+002 # Etot +: 4.20000 1.151161086455E-007 # Eadded +: 4.20000 7.595128343604E-001 # +: 4.20000 4.765645375748E-005 -2.354301172378E-004 -5.703637745978E-005 # Dipole moment [system] (alpha spin) +: 4.20000 3.826972873533E-005 -2.509475257177E-004 -6.856134603958E-004 # Dipole moment [system] (beta spin) +: 4.20000 1.233238598441E-004 -1.817913203084E-005 -1.121616590258E-004 # Dipole moment [system] (total spin) +: 4.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 4.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 4.20000 1.279802264165E-009 # Magnus interpol (matrix 1 of 2) +: 4.20000 4.781164353318E-010 # Magnus interpol (matrix 2 of 2) +: 4.20000 2 # Magnus total interpolations +: 4.40000 ### Checks passed ### +: 4.40000 ### Estimated time remaining: 10 second(s) ### +: 4.40000 3.721695025761E+002 # Enuc +: 4.40000 -1.351704715295E+003 # Ecore +: 4.40000 5.922066380189E+002 # Ecoul +: 4.40000 -6.015889720810E+001 # Exc(1) +: 4.40000 0.000000000000E+000 # Exc(2) +: 4.40000 -4.474874719084E+002 # Etot +: 4.40000 1.151144033429E-007 # Eadded +: 4.40000 7.595127384057E-001 # +: 4.40000 5.378314947713E-005 -2.258995614124E-004 -1.036687663012E-004 # Dipole moment [system] (alpha spin) +: 4.40000 4.443994744641E-005 -2.419830623994E-004 -6.337834664515E-004 # Dipole moment [system] (beta spin) +: 4.40000 1.356207741932E-004 3.158870924835E-007 -1.069640539228E-004 # Dipole moment [system] (total spin) +: 4.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 4.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 4.40000 1.969394647361E-009 # Magnus interpol (matrix 1 of 2) +: 4.40000 7.792164691267E-010 # Magnus interpol (matrix 2 of 2) +: 4.40000 2 # Magnus total interpolations +: 4.60000 ### Checks passed ### +: 4.60000 ### Estimated time remaining: 5 second(s) ### +: 4.60000 3.721695025761E+002 # Enuc +: 4.60000 -1.351704707131E+003 # Ecore +: 4.60000 5.922066297733E+002 # Ecoul +: 4.60000 -6.015889712640E+001 # Exc(1) +: 4.60000 0.000000000000E+000 # Exc(2) +: 4.60000 -4.474874719084E+002 # Etot +: 4.60000 1.151148580902E-007 # Eadded +: 4.60000 7.595126523282E-001 # +: 4.60000 5.916152846019E-005 -2.173106388499E-004 -1.617880227647E-004 # Dipole moment [system] (alpha spin) +: 4.60000 4.985191042728E-005 -2.339405551588E-004 -5.697335893198E-004 # Dipole moment [system] (beta spin) +: 4.60000 1.464111162459E-004 1.694731689561E-005 -1.010334332547E-004 # Dipole moment [system] (total spin) +: 4.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 4.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 4.60000 1.912100699997E-009 # Magnus interpol (matrix 1 of 2) +: 4.60000 2.452077207948E-009 # Magnus interpol (matrix 2 of 2) +: 4.60000 2 # Magnus total interpolations +: 4.80000 ### Checks passed ### +: 4.80000 ### Estimated time remaining: 0 second(s) ### +: 4.80000 3.721695025761E+002 # Enuc +: 4.80000 -1.351704705632E+003 # Ecore +: 4.80000 5.922066290222E+002 # Ecoul +: 4.80000 -6.015889787445E+001 # Exc(1) +: 4.80000 0.000000000000E+000 # Exc(2) +: 4.80000 -4.474874719084E+002 # Etot +: 4.80000 1.151155402113E-007 # Eadded +: 4.80000 7.595125771302E-001 # +: 4.80000 6.371962573049E-005 -2.097794236864E-004 -1.966046629604E-004 # Dipole moment [system] (alpha spin) +: 4.80000 5.443107314740E-005 -2.269340908585E-004 -5.241717861584E-004 # Dipole moment [system] (beta spin) +: 4.80000 1.555483762328E-004 3.148499638250E-005 -9.028827028894E-005 # Dipole moment [system] (total spin) +: 4.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 4.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 4.80000 6.905982452565E-010 # Magnus interpol (matrix 1 of 2) +: 4.80000 8.935854278747E-010 # Magnus interpol (matrix 2 of 2) +: 4.80000 2 # Magnus total interpolations +: 5.00000 ### Propagation finished ### + + Parallel integral file used 100 records with 0 large values + + + Task times cpu: 125.3s wall: 125.7s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 9957 9957 4.25e+05 8.52e+04 2.46e+05 0 0 0 +number of processes/call 1.04e+00 1.06e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 8.52e+08 3.64e+08 1.74e+08 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 4.85e+08 5.22e+07 1.18e+08 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 1587600 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 23 47 + current total bytes 0 0 + maximum total bytes 37246792 22517528 + maximum total K-bytes 37247 22518 + maximum total M-bytes 38 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, F. Aquino, S. Hirata, M. T. Hackler, K. Lopata, + J. Mullin, P. Nichols, R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, + M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, + M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, + R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, + L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, + G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + + Total times cpu: 141.6s wall: 143.3s diff --git a/QA/tests/tcne-rt-tddft/tcne-rt-tddft.nw b/QA/tests/tcne-rt-tddft/tcne-rt-tddft.nw deleted file mode 100644 index 0ff9989044..0000000000 --- a/QA/tests/tcne-rt-tddft/tcne-rt-tddft.nw +++ /dev/null @@ -1,106 +0,0 @@ - -echo - -title "Tetracyanoethylene" - -start tcne-rt-tddft - -memory total 2000 mb - -## -## neutral geom optimized with 6-31G**/B3LYP -## -geometry "system" units angstroms noautosym nocenter noautoz - C -1.77225048 0.63206372 0.00003361 - N -2.93383894 0.68453983 0.00004273 - C -0.34308131 0.59426907 0.00003105 - C 0.34304541 -0.59421536 -0.00003051 - C 1.77222287 -0.63188734 -0.00003928 - N 2.93380012 -0.68481642 -0.00008349 - C -0.33905245 -1.85067194 -0.00010892 - N -0.87393440 -2.88313733 -0.00016968 - C 0.33888540 1.85079849 0.00010425 - N 0.87422877 2.88299883 0.00016742 -end - -set geometry "system" - - -## -## C, N: cc-pvdz -## -basis spherical -C S - 6665.0000000 0.0006920 -0.0001460 - 1000.0000000 0.0053290 -0.0011540 - 228.0000000 0.0270770 -0.0057250 - 64.7100000 0.1017180 -0.0233120 - 21.0600000 0.2747400 -0.0639550 - 7.4950000 0.4485640 -0.1499810 - 2.7970000 0.2850740 -0.1272620 - 0.5215000 0.0152040 0.5445290 -C S - 0.1596000 1.0000000 -C P - 9.4390000 0.0381090 - 2.0020000 0.2094800 - 0.5456000 0.5085570 -C P - 0.1517000 1.0000000 -C D - 0.5500000 1.0000000 -N S - 9046.0000000 0.0007000 -0.0001530 - 1357.0000000 0.0053890 -0.0012080 - 309.3000000 0.0274060 -0.0059920 - 87.7300000 0.1032070 -0.0245440 - 28.5600000 0.2787230 -0.0674590 - 10.2100000 0.4485400 -0.1580780 - 3.8380000 0.2782380 -0.1218310 - 0.7466000 0.0154400 0.5490030 -N S - 0.2248000 1.0000000 -N P - 13.5500000 0.0399190 - 2.9170000 0.2171690 - 0.7973000 0.5103190 -N P - 0.2185000 1.0000000 -N D - 0.8170000 1.0000000 -end - -charge -1 - -dft - mult 2 - odft - xc b3lyp -end -task dft energy - -rt_tddft - tmax 2.0 - dt 0.2 - - nrestarts 0 - - field "ka" - type delta - polarization z - max 0.001 - spin alpha - end - - field "kb" - type delta - polarization z - max 0.001 - spin beta - end - - excite "system" with "ka" - excite "system" with "kb" -end - -task dft rt_tddft diff --git a/QA/tests/tcne-rt-tddft/tcne-rt-tddft.out b/QA/tests/tcne-rt-tddft/tcne-rt-tddft.out deleted file mode 100644 index 437abe4c5e..0000000000 --- a/QA/tests/tcne-rt-tddft/tcne-rt-tddft.out +++ /dev/null @@ -1,2109 +0,0 @@ - argument 1 = tcne-rt-tddft.nw - - - -============================== echo of input deck ============================== - -echo - -title "Tetracyanoethylene" - -start tcne-rt-tddft - -memory total 2000 mb - -## -## neutral geom optimized with 6-31G**/B3LYP -## -geometry "system" units angstroms noautosym nocenter noautoz - C -1.77225048 0.63206372 0.00003361 - N -2.93383894 0.68453983 0.00004273 - C -0.34308131 0.59426907 0.00003105 - C 0.34304541 -0.59421536 -0.00003051 - C 1.77222287 -0.63188734 -0.00003928 - N 2.93380012 -0.68481642 -0.00008349 - C -0.33905245 -1.85067194 -0.00010892 - N -0.87393440 -2.88313733 -0.00016968 - C 0.33888540 1.85079849 0.00010425 - N 0.87422877 2.88299883 0.00016742 -end - -set geometry "system" - - -## -## C, N: cc-pvdz -## -basis spherical -C S - 6665.0000000 0.0006920 -0.0001460 - 1000.0000000 0.0053290 -0.0011540 - 228.0000000 0.0270770 -0.0057250 - 64.7100000 0.1017180 -0.0233120 - 21.0600000 0.2747400 -0.0639550 - 7.4950000 0.4485640 -0.1499810 - 2.7970000 0.2850740 -0.1272620 - 0.5215000 0.0152040 0.5445290 -C S - 0.1596000 1.0000000 -C P - 9.4390000 0.0381090 - 2.0020000 0.2094800 - 0.5456000 0.5085570 -C P - 0.1517000 1.0000000 -C D - 0.5500000 1.0000000 -N S - 9046.0000000 0.0007000 -0.0001530 - 1357.0000000 0.0053890 -0.0012080 - 309.3000000 0.0274060 -0.0059920 - 87.7300000 0.1032070 -0.0245440 - 28.5600000 0.2787230 -0.0674590 - 10.2100000 0.4485400 -0.1580780 - 3.8380000 0.2782380 -0.1218310 - 0.7466000 0.0154400 0.5490030 -N S - 0.2248000 1.0000000 -N P - 13.5500000 0.0399190 - 2.9170000 0.2171690 - 0.7973000 0.5103190 -N P - 0.2185000 1.0000000 -N D - 0.8170000 1.0000000 -end - -charge -1 - -dft - mult 2 - odft - xc b3lyp -end -task dft energy - -rt_tddft - tmax 2.0 - dt 0.2 - - nrestarts 0 - - field "ka" - type delta - polarization z - max 0.001 - spin alpha - end - - field "kb" - type delta - polarization z - max 0.001 - spin beta - end - - excite "system" with "ka" - excite "system" with "kb" -end - -task dft rt_tddft -================================================================================ - - - - - - - Northwest Computational Chemistry Package (NWChem) 6.1.1 - -------------------------------------------------------- - - - Environmental Molecular Sciences Laboratory - Pacific Northwest National Laboratory - Richland, WA 99352 - - Copyright (c) 1994-2012 - Pacific Northwest National Laboratory - Battelle Memorial Institute - - NWChem is an open-source computational chemistry package - distributed under the terms of the - Educational Community License (ECL) 2.0 - A copy of the license is included with this distribution - in the LICENSE.TXT file - - ACKNOWLEDGMENT - -------------- - - This software and its documentation were developed at the - EMSL at Pacific Northwest National Laboratory, a multiprogram - national laboratory, operated for the U.S. Department of Energy - by Battelle under Contract Number DE-AC05-76RL01830. Support - for this work was provided by the Department of Energy Office - of Biological and Environmental Research, Office of Basic - Energy Sciences, and the Office of Advanced Scientific Computing. - - - Job information - --------------- - - hostname = orion - program = ../../../bin/LINUX64/nwchem - date = Mon Mar 11 14:20:28 2013 - - compiled = Sun_Mar_10_16:49:26_2013 - source = /home/niri/nwchem/nwchem-dev - nwchem branch = Development - nwchem revision = 23633 - ga revision = 10143 - input = tcne-rt-tddft.nw - prefix = tcne-rt-tddft. - data base = ./tcne-rt-tddft.db - status = startup - nproc = 4 - time left = -1s - - - - Memory information - ------------------ - - heap = 65536001 doubles = 500.0 Mbytes - stack = 65536001 doubles = 500.0 Mbytes - global = 131072000 doubles = 1000.0 Mbytes (distinct from heap & stack) - total = 262144002 doubles = 2000.0 Mbytes - verify = yes - hardfail = no - - - Directory information - --------------------- - - 0 permanent = . - 0 scratch = . - - - - - NWChem Input Module - ------------------- - - - Tetracyanoethylene - ------------------ - - Scaling coordinates for geometry "system" by 1.889725989 - (inverse scale = 0.529177249) - - - - Geometry "system" -> "" - ----------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -1.77225048 0.63206372 0.00003361 - 2 N 7.0000 -2.93383894 0.68453983 0.00004273 - 3 C 6.0000 -0.34308131 0.59426907 0.00003105 - 4 C 6.0000 0.34304541 -0.59421536 -0.00003051 - 5 C 6.0000 1.77222287 -0.63188734 -0.00003928 - 6 N 7.0000 2.93380012 -0.68481642 -0.00008349 - 7 C 6.0000 -0.33905245 -1.85067194 -0.00010892 - 8 N 7.0000 -0.87393440 -2.88313733 -0.00016968 - 9 C 6.0000 0.33888540 1.85079849 0.00010425 - 10 N 7.0000 0.87422877 2.88299883 0.00016742 - - Atomic Mass - ----------- - - C 12.000000 - N 14.003070 - - - Effective nuclear repulsion energy (a.u.) 374.6926548725 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0007662650 -0.0014471333 -0.0006801880 - - - XYZ format geometry - ------------------- - 10 - system - C -1.77225048 0.63206372 0.00003361 - N -2.93383894 0.68453983 0.00004273 - C -0.34308131 0.59426907 0.00003105 - C 0.34304541 -0.59421536 -0.00003051 - C 1.77222287 -0.63188734 -0.00003928 - N 2.93380012 -0.68481642 -0.00008349 - C -0.33905245 -1.85067194 -0.00010892 - N -0.87393440 -2.88313733 -0.00016968 - C 0.33888540 1.85079849 0.00010425 - N 0.87422877 2.88299883 0.00016742 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | angstroms - ------------------------------------------------------------------------------ - 2 N | 1 C | 2.19732 | 1.16277 - 3 C | 1 C | 2.70168 | 1.42967 - 4 C | 3 C | 2.59331 | 1.37232 - 5 C | 4 C | 2.70169 | 1.42967 - 6 N | 5 C | 2.19734 | 1.16278 - 7 C | 4 C | 2.70167 | 1.42966 - 8 N | 7 C | 2.19736 | 1.16279 - 9 C | 3 C | 2.70168 | 1.42967 - 10 N | 9 C | 2.19731 | 1.16277 - ------------------------------------------------------------------------------ - number of included internuclear distances: 9 - ============================================================================== - - - - ============================================================================== - internuclear angles - ------------------------------------------------------------------------------ - center 1 | center 2 | center 3 | degrees - ------------------------------------------------------------------------------ - 2 N | 1 C | 3 C | 178.93 - 1 C | 3 C | 4 C | 121.51 - 1 C | 3 C | 9 C | 116.98 - 4 C | 3 C | 9 C | 121.51 - 3 C | 4 C | 5 C | 121.51 - 3 C | 4 C | 7 C | 121.51 - 5 C | 4 C | 7 C | 116.99 - 4 C | 5 C | 6 N | 178.90 - 4 C | 7 C | 8 N | 178.89 - 3 C | 9 C | 10 N | 178.92 - ------------------------------------------------------------------------------ - number of included internuclear angles: 10 - ============================================================================== - - - - library name resolved from: environment - library file name is: - - Basis "ao basis" -> "" (spherical) - ----- - C (Carbon) - ---------- - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 6.66500000E+03 0.000692 - 1 S 1.00000000E+03 0.005329 - 1 S 2.28000000E+02 0.027077 - 1 S 6.47100000E+01 0.101718 - 1 S 2.10600000E+01 0.274740 - 1 S 7.49500000E+00 0.448564 - 1 S 2.79700000E+00 0.285074 - 1 S 5.21500000E-01 0.015204 - - 2 S 6.66500000E+03 -0.000146 - 2 S 1.00000000E+03 -0.001154 - 2 S 2.28000000E+02 -0.005725 - 2 S 6.47100000E+01 -0.023312 - 2 S 2.10600000E+01 -0.063955 - 2 S 7.49500000E+00 -0.149981 - 2 S 2.79700000E+00 -0.127262 - 2 S 5.21500000E-01 0.544529 - - 3 S 1.59600000E-01 1.000000 - - 4 P 9.43900000E+00 0.038109 - 4 P 2.00200000E+00 0.209480 - 4 P 5.45600000E-01 0.508557 - - 5 P 1.51700000E-01 1.000000 - - 6 D 5.50000000E-01 1.000000 - - N (Nitrogen) - ------------ - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 9.04600000E+03 0.000700 - 1 S 1.35700000E+03 0.005389 - 1 S 3.09300000E+02 0.027406 - 1 S 8.77300000E+01 0.103207 - 1 S 2.85600000E+01 0.278723 - 1 S 1.02100000E+01 0.448540 - 1 S 3.83800000E+00 0.278238 - 1 S 7.46600000E-01 0.015440 - - 2 S 9.04600000E+03 -0.000153 - 2 S 1.35700000E+03 -0.001208 - 2 S 3.09300000E+02 -0.005992 - 2 S 8.77300000E+01 -0.024544 - 2 S 2.85600000E+01 -0.067459 - 2 S 1.02100000E+01 -0.158078 - 2 S 3.83800000E+00 -0.121831 - 2 S 7.46600000E-01 0.549003 - - 3 S 2.24800000E-01 1.000000 - - 4 P 1.35500000E+01 0.039919 - 4 P 2.91700000E+00 0.217169 - 4 P 7.97300000E-01 0.510319 - - 5 P 2.18500000E-01 1.000000 - - 6 D 8.17000000E-01 1.000000 - - - - Summary of "ao basis" -> "" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C user specified 6 14 3s2p1d - N user specified 6 14 3s2p1d - - - - NWChem DFT Module - ----------------- - - - Tetracyanoethylene - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 10 - No. of electrons : 65 - Alpha electrons : 33 - Beta electrons : 32 - Charge : -1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 140 - number of shells: 60 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 11.0 434 - N 0.65 49 13.0 434 - Grid pruning is: on - Number of quadrature shells: 490 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -443.19696922 - - Renormalizing density from 64.00 to 65 - - Non-variational initial energy - ------------------------------ - - Total energy = -452.484028 - 1-e energy = -1363.283584 - 2-e energy = 536.106901 - HOMO = 0.110658 - LUMO = 0.227589 - - Time after variat. SCF: 1.6 - Time prior to 1st pass: 1.6 - - Integral file = ./tcne-rt-tddft.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 378 Max. records in file = 6883 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.156D+06 #integrals = 1.898D+07 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 4 moved= 16 time= 0.0 - - - Grid_pts file = ./tcne-rt-tddft.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 21 Max. recs in file = 36710 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 40.50 40497030 - Stack Space remaining (MW): 65.53 65534525 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -447.1385256634 -8.22D+02 1.69D-02 9.23D-01 9.2 - 1.60D-02 9.15D-01 - d= 0,ls=0.0,diis 2 -444.1344746964 3.00D+00 1.33D-02 7.54D+00 11.9 - 1.26D-02 7.10D+00 - d= 0,ls=0.0,diis 3 -447.6445923956 -3.51D+00 1.44D-03 2.74D-02 14.6 - 1.42D-03 2.85D-02 - d= 0,ls=0.0,diis 4 -447.6569133718 -1.23D-02 4.22D-04 5.20D-03 17.3 - 3.85D-04 4.18D-03 - d= 0,ls=0.0,diis 5 -447.6590726406 -2.16D-03 5.97D-05 6.63D-05 20.2 - 7.23D-05 8.84D-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -447.6591236879 -5.10D-05 4.65D-05 5.37D-05 23.1 - 2.69D-05 1.46D-05 - d= 0,ls=0.0,diis 7 -447.6591548214 -3.11D-05 2.18D-05 2.53D-06 26.0 - 1.71D-05 2.91D-06 - d= 0,ls=0.0,diis 8 -447.6591599424 -5.12D-06 9.05D-06 1.74D-06 28.9 - 1.27D-05 2.90D-06 - d= 0,ls=0.0,diis 9 -447.6591612660 -1.32D-06 1.49D-05 2.97D-06 31.8 - 5.29D-06 8.19D-07 - d= 0,ls=0.0,diis 10 -447.6591628463 -1.58D-06 6.49D-06 4.08D-07 34.7 - 1.11D-05 1.49D-06 - d= 0,ls=0.0,diis 11 -447.6591637170 -8.71D-07 2.15D-06 4.07D-08 37.6 - 1.81D-06 2.84D-08 - - - Total DFT energy = -447.659163717001 - One electron energy = -1357.585193036211 - Coulomb energy = 595.482114381886 - Exchange-Corr. energy = -60.248739935151 - Nuclear repulsion energy = 374.692654872476 - - Numeric. integr. density = 65.000003035547 - - Total iterative time = 36.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 10 Occ=1.000000D+00 E=-1.010111D+01 - MO Center= 3.3D-02, -8.9D-01, -5.4D-05, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 85 0.732587 7 C s 57 0.496891 5 C s - 1 0.376930 1 C s 113 0.292007 9 C s - - Vector 11 Occ=1.000000D+00 E=-7.937809D-01 - MO Center= -1.3D-04, -1.3D-04, -5.7D-06, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.154845 1 C s 58 0.154825 5 C s - 86 0.154828 7 C s 114 0.154820 9 C s - - Vector 12 Occ=1.000000D+00 E=-7.795237D-01 - MO Center= -5.6D-04, -4.4D-04, -7.2D-06, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.175323 2 N s 72 -0.175265 6 N s - 100 -0.175245 8 N s 128 0.175150 10 N s - - Vector 13 Occ=1.000000D+00 E=-7.752478D-01 - MO Center= 1.2D-03, -1.8D-03, -7.6D-06, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.181439 2 N s 72 -0.181678 6 N s - 100 0.181760 8 N s 128 -0.181542 10 N s - - Vector 14 Occ=1.000000D+00 E=-7.725192D-01 - MO Center= -4.5D-04, 2.2D-03, -7.4D-06, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.184560 2 N s 72 0.184417 6 N s - 100 -0.184359 8 N s 128 -0.184637 10 N s - 17 0.151481 2 N s 73 0.151363 6 N s - 101 -0.151315 8 N s 129 -0.151543 10 N s - - Vector 15 Occ=1.000000D+00 E=-7.132825D-01 - MO Center= -9.2D-05, 2.1D-04, -2.4D-06, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.261213 3 C s 44 0.261191 4 C s - 31 0.156995 3 C s 45 0.156991 4 C s - 4 0.151079 1 C px 60 -0.151049 5 C px - - Vector 16 Occ=1.000000D+00 E=-6.016196D-01 - MO Center= -5.2D-05, 1.0D-04, -1.4D-06, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.230310 3 C s 44 -0.230358 4 C s - 4 0.173092 1 C px 60 0.173084 5 C px - - Vector 17 Occ=1.000000D+00 E=-4.873709D-01 - MO Center= 2.4D-05, -4.1D-05, -9.0D-07, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.254970 3 C px 46 0.254995 4 C px - 4 -0.167081 1 C px 60 -0.167095 5 C px - 89 -0.167319 7 C py 117 -0.167310 9 C py - - Vector 18 Occ=1.000000D+00 E=-4.140770D-01 - MO Center= 4.6D-05, -9.7D-05, -6.9D-07, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.334555 3 C py 47 -0.334584 4 C py - 32 -0.193224 3 C px 46 0.193231 4 C px - - Vector 19 Occ=1.000000D+00 E=-3.983242D-01 - MO Center= -1.0D-04, 1.4D-04, -1.3D-06, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.245846 1 C s 59 0.245856 5 C s - 87 -0.245894 7 C s 115 -0.245879 9 C s - 32 -0.240709 3 C px 46 0.240678 4 C px - 4 0.179864 1 C px 60 -0.179835 5 C px - 89 -0.171113 7 C py 117 0.171145 9 C py - - Vector 20 Occ=1.000000D+00 E=-3.010727D-01 - MO Center= -1.0D-04, 1.5D-04, -1.6D-06, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.292424 3 C pz 48 0.292393 4 C pz - 6 0.174609 1 C pz 62 0.174579 5 C pz - 90 0.174579 7 C pz 118 0.174608 9 C pz - - Vector 21 Occ=1.000000D+00 E=-2.473528D-01 - MO Center= 5.6D-03, -1.8D-02, -1.2D-05, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 0.233547 8 N py 131 -0.231206 10 N py - 74 -0.219712 6 N px 18 0.218163 2 N px - 45 -0.188987 4 C s 31 -0.187025 3 C s - 106 0.156705 8 N py 134 -0.155102 10 N py - 77 -0.151987 6 N px 21 0.150914 2 N px - - Vector 22 Occ=1.000000D+00 E=-2.466085D-01 - MO Center= 1.9D-05, -2.5D-04, -9.0D-06, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.213328 1 C pz 62 -0.213336 5 C pz - 90 -0.213331 7 C pz 118 0.213305 9 C pz - 20 0.191504 2 N pz 76 -0.191524 6 N pz - 104 -0.191528 8 N pz 132 0.191470 10 N pz - - Vector 23 Occ=1.000000D+00 E=-2.444746D-01 - MO Center= -1.1D-02, 1.4D-02, -6.8D-06, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.243765 2 N px 74 0.241625 6 N px - 131 -0.226321 10 N py 103 -0.224602 8 N py - 31 -0.215686 3 C s 45 0.213922 4 C s - 21 0.167878 2 N px 77 0.166396 6 N px - 134 -0.155577 10 N py 106 -0.154420 8 N py - - Vector 24 Occ=1.000000D+00 E=-2.428070D-01 - MO Center= 5.8D-03, -2.6D-03, -1.2D-05, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.241362 2 N px 74 0.242407 6 N px - 103 0.194395 8 N py 131 0.194227 10 N py - 21 0.164856 2 N px 77 0.165563 6 N px - - Vector 25 Occ=1.000000D+00 E=-2.350888D-01 - MO Center= -3.9D-04, 5.2D-03, -1.1D-05, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.248884 2 N px 74 -0.248569 6 N px - 103 -0.209821 8 N py 131 0.210359 10 N py - 21 0.168932 2 N px 77 -0.168707 6 N px - - Vector 26 Occ=1.000000D+00 E=-2.197753D-01 - MO Center= 6.7D-04, -1.3D-03, -5.8D-06, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.229705 2 N pz 76 -0.229886 6 N pz - 104 0.229910 8 N pz 132 -0.229703 10 N pz - 6 0.205191 1 C pz 62 -0.205344 5 C pz - 90 0.205355 7 C pz 118 -0.205207 9 C pz - - Vector 27 Occ=1.000000D+00 E=-2.172860D-01 - MO Center= -1.1D-03, 1.5D-03, -6.8D-06, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.217362 2 N py 75 0.217106 6 N py - 5 0.215218 1 C py 61 0.214980 5 C py - 102 -0.205116 8 N px 130 -0.205272 10 N px - 88 -0.174788 7 C px 116 -0.174909 9 C px - - Vector 28 Occ=1.000000D+00 E=-2.143185D-01 - MO Center= -6.1D-04, 1.2D-03, -6.3D-06, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.235664 2 N pz 76 0.235500 6 N pz - 104 -0.235488 8 N pz 132 -0.235661 10 N pz - 6 0.205222 1 C pz 62 0.205069 5 C pz - 90 -0.205047 7 C pz 118 -0.205238 9 C pz - - Vector 29 Occ=1.000000D+00 E=-2.128718D-01 - MO Center= 3.5D-04, -1.9D-03, -6.9D-06, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.221269 8 N px 130 -0.220924 10 N px - 19 0.190677 2 N py 75 -0.190745 6 N py - 5 0.175175 1 C py 61 -0.175314 5 C py - 89 -0.159044 7 C py 117 0.158901 9 C py - - Vector 30 Occ=1.000000D+00 E=-2.098062D-01 - MO Center= 1.3D-03, -5.7D-04, -7.6D-06, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.224139 2 N py 75 0.224468 6 N py - 88 0.206078 7 C px 116 0.206035 9 C px - 5 0.195673 1 C py 61 0.195945 5 C py - 102 0.172274 8 N px 130 0.172065 10 N px - 103 -0.150449 8 N py 131 -0.150596 10 N py - - Vector 31 Occ=1.000000D+00 E=-1.956922D-01 - MO Center= -5.3D-04, 1.3D-03, -7.5D-06, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.241196 2 N py 75 -0.241069 6 N py - 5 0.204748 1 C py 61 -0.204622 5 C py - 102 -0.200776 8 N px 130 0.200801 10 N px - 88 -0.197734 7 C px 116 0.197919 9 C px - - Vector 32 Occ=1.000000D+00 E=-1.480503D-01 - MO Center= 6.1D-05, -3.0D-06, -5.0D-06, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.283021 3 C pz 48 0.283038 4 C pz - 20 -0.230643 2 N pz 76 -0.230654 6 N pz - 104 -0.230658 8 N pz 132 -0.230658 10 N pz - 37 0.193706 3 C pz 51 0.193714 4 C pz - 23 -0.152805 2 N pz 79 -0.152812 6 N pz - - Vector 33 Occ=1.000000D+00 E=-3.404098D-02 - MO Center= -2.3D-05, 3.4D-05, -3.4D-06, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.350838 3 C pz 51 -0.350839 4 C pz - 34 0.342859 3 C pz 48 -0.342851 4 C pz - 20 -0.211982 2 N pz 76 0.211970 6 N pz - 104 0.211971 8 N pz 132 -0.211981 10 N pz - 23 -0.176450 2 N pz 79 0.176435 6 N pz - - Vector 34 Occ=0.000000D+00 E= 1.275122D-01 - MO Center= 1.8D-03, -3.7D-03, -5.0D-06, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 -0.364547 3 C s 45 -0.363968 4 C s - 3 0.352922 1 C s 59 0.353570 5 C s - 87 0.353643 7 C s 115 0.353018 9 C s - 22 0.250002 2 N py 78 -0.250655 6 N py - 19 0.232891 2 N py 75 -0.233494 6 N py - - Vector 35 Occ=0.000000D+00 E= 1.401650D-01 - MO Center= -2.3D-03, 4.0D-03, -5.0D-06, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.363036 3 C s 45 -0.363690 4 C s - 36 -0.355580 3 C py 50 -0.355488 4 C py - 22 0.258855 2 N py 78 0.258059 6 N py - 105 -0.240584 8 N px 133 -0.241221 10 N px - 19 0.229314 2 N py 75 0.228634 6 N py - - Vector 36 Occ=0.000000D+00 E= 1.576612D-01 - MO Center= 5.2D-04, -1.1D-03, -1.0D-06, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.322230 1 C pz 65 -0.322430 5 C pz - 93 0.322466 7 C pz 121 -0.322207 9 C pz - 23 -0.288707 2 N pz 79 0.288890 6 N pz - 107 -0.288907 8 N pz 135 0.288697 10 N pz - 6 0.240540 1 C pz 62 -0.240732 5 C pz - - Vector 37 Occ=0.000000D+00 E= 1.710720D-01 - MO Center= -2.0D-05, 5.7D-04, -5.5D-06, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.309786 1 C s 59 -0.309324 5 C s - 87 0.309097 7 C s 115 -0.309559 9 C s - 91 0.285655 7 C px 119 0.285737 9 C px - 22 -0.257887 2 N py 78 -0.257878 6 N py - 88 0.257637 7 C px 116 0.257698 9 C px - - Vector 38 Occ=0.000000D+00 E= 1.831114D-01 - MO Center= -6.2D-04, 1.1D-03, -2.8D-06, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.311569 1 C pz 65 0.311320 5 C pz - 93 -0.311302 7 C pz 121 -0.311529 9 C pz - 6 0.285980 1 C pz 62 0.285782 5 C pz - 90 -0.285772 7 C pz 118 -0.285955 9 C pz - 23 -0.284208 2 N pz 79 -0.283982 6 N pz - - Vector 39 Occ=0.000000D+00 E= 2.275491D-01 - MO Center= 3.6D-05, 1.5D-04, 5.0D-06, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.395116 1 C pz 65 0.395099 5 C pz - 93 0.395101 7 C pz 121 0.395163 9 C pz - 23 -0.286306 2 N pz 79 -0.286301 6 N pz - 107 -0.286295 8 N pz 135 -0.286354 10 N pz - 37 -0.260145 3 C pz 51 -0.260085 4 C pz - - Vector 40 Occ=0.000000D+00 E= 2.302960D-01 - MO Center= 1.6D-04, -2.4D-04, -5.7D-06, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.335713 1 C py 64 -0.336025 5 C py - 5 0.328080 1 C py 61 -0.328140 5 C py - 88 -0.306598 7 C px 116 0.306541 9 C px - 91 -0.297880 7 C px 119 0.296704 9 C px - 22 -0.293252 2 N py 78 0.293483 6 N py - - Vector 41 Occ=0.000000D+00 E= 2.814068D-01 - MO Center= -5.7D-04, 8.6D-04, -1.5D-05, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.327845 1 C s 59 1.326528 5 C s - 87 1.326790 7 C s 115 1.328002 9 C s - 17 -1.142083 2 N s 73 -1.141353 6 N s - 101 -1.141446 8 N s 129 -1.142062 10 N s - 92 -0.750839 7 C py 120 0.750896 9 C py - - Vector 42 Occ=0.000000D+00 E= 2.871143D-01 - MO Center= 3.2D-04, -4.2D-04, -6.2D-06, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.177910 2 N s 73 -1.178450 6 N s - 101 1.178892 8 N s 129 -1.178454 10 N s - 7 1.142776 1 C px 63 1.143539 5 C px - 92 0.946000 7 C py 120 0.944752 9 C py - 3 -0.696719 1 C s 59 0.696506 5 C s - - Vector 43 Occ=0.000000D+00 E= 3.011376D-01 - MO Center= 6.7D-04, -1.2D-03, 3.8D-05, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -1.073036 2 N s 73 1.074348 6 N s - 101 1.073872 8 N s 129 -1.072423 10 N s - 3 1.002309 1 C s 59 -1.003701 5 C s - 87 -1.003437 7 C s 115 1.002054 9 C s - 7 -0.843462 1 C px 63 -0.844327 5 C px - - Vector 44 Occ=0.000000D+00 E= 3.288536D-01 - MO Center= 3.7D-05, -1.1D-05, -4.5D-05, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.628704 3 C pz 51 -0.628713 4 C pz - 9 -0.463573 1 C pz 65 0.463594 5 C pz - 93 0.463591 7 C pz 121 -0.463582 9 C pz - 34 0.432821 3 C pz 48 -0.432860 4 C pz - 23 0.278535 2 N pz 79 -0.278544 6 N pz - - Vector 45 Occ=0.000000D+00 E= 3.985027D-01 - MO Center= -5.1D-04, 9.0D-04, -3.8D-06, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 2.857926 3 C px 49 -2.857705 4 C px - 7 2.583063 1 C px 63 -2.581797 5 C px - 92 -2.366419 7 C py 120 2.367311 9 C py - 17 1.806073 2 N s 73 1.805005 6 N s - 101 -1.805102 8 N s 129 -1.806176 10 N s - - Vector 46 Occ=0.000000D+00 E= 4.504247D-01 - MO Center= 3.3D-04, -6.1D-04, -1.7D-06, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.275559 1 C px 63 2.278387 5 C px - 92 2.134029 7 C py 120 2.131129 9 C py - 35 1.733856 3 C px 49 1.738198 4 C px - 17 1.566765 2 N s 73 -1.568287 6 N s - 101 1.568176 8 N s 129 -1.566545 10 N s - - Vector 47 Occ=0.000000D+00 E= 4.800604D-01 - MO Center= 4.5D-04, -7.8D-04, -3.9D-06, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 3.979498 3 C s 45 3.984450 4 C s - 7 -2.215929 1 C px 63 2.217467 5 C px - 92 -1.753276 7 C py 120 1.751727 9 C py - 17 -1.643373 2 N s 73 -1.644341 6 N s - 101 -1.644014 8 N s 129 -1.643172 10 N s - - Vector 48 Occ=0.000000D+00 E= 4.845725D-01 - MO Center= -5.8D-04, 1.0D-03, 1.4D-06, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 4.580111 3 C s 45 -4.575741 4 C s - 7 -2.373137 1 C px 63 -2.371042 5 C px - 92 2.190999 7 C py 120 2.192674 9 C py - 17 -1.750886 2 N s 73 1.749563 6 N s - 101 1.749872 8 N s 129 -1.751295 10 N s - - Vector 49 Occ=0.000000D+00 E= 5.524140D-01 - MO Center= -1.2D-04, 2.5D-04, 6.6D-06, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.411868 1 C pz 62 0.411816 5 C pz - 90 0.411805 7 C pz 118 0.411877 9 C pz - 9 -0.387885 1 C pz 65 -0.387828 5 C pz - 93 -0.387810 7 C pz 121 -0.387899 9 C pz - 34 0.348967 3 C pz 48 0.348927 4 C pz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 10 Occ=1.000000D+00 E=-1.010210D+01 - MO Center= 6.2D-02, -8.7D-01, -5.3D-05, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 85 0.724129 7 C s 57 0.508392 5 C s - 1 0.373843 1 C s 113 0.296851 9 C s - - Vector 11 Occ=1.000000D+00 E=-7.881810D-01 - MO Center= -1.2D-04, -1.5D-04, -5.8D-06, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.157381 1 C s 58 0.157364 5 C s - 86 0.157365 7 C s 114 0.157355 9 C s - - Vector 12 Occ=1.000000D+00 E=-7.747140D-01 - MO Center= -5.1D-04, -3.7D-04, -7.1D-06, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.172856 2 N s 72 -0.172803 6 N s - 100 -0.172770 8 N s 128 0.172688 10 N s - - Vector 13 Occ=1.000000D+00 E=-7.706326D-01 - MO Center= 1.1D-03, -1.6D-03, -7.5D-06, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.178495 2 N s 72 -0.178707 6 N s - 100 0.178793 8 N s 128 -0.178603 10 N s - - Vector 14 Occ=1.000000D+00 E=-7.677506D-01 - MO Center= -4.0D-04, 1.9D-03, -7.3D-06, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.181678 2 N s 72 0.181554 6 N s - 100 -0.181506 8 N s 128 -0.181748 10 N s - - Vector 15 Occ=1.000000D+00 E=-7.031133D-01 - MO Center= -8.9D-05, 1.9D-04, -2.2D-06, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.259750 3 C s 44 0.259730 4 C s - 31 0.154536 3 C s 45 0.154537 4 C s - 4 0.151569 1 C px 60 -0.151540 5 C px - - Vector 16 Occ=1.000000D+00 E=-5.889056D-01 - MO Center= -6.4D-05, 1.2D-04, -1.4D-06, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.226016 3 C s 44 -0.226060 4 C s - 4 0.176521 1 C px 60 0.176510 5 C px - - Vector 17 Occ=1.000000D+00 E=-4.836749D-01 - MO Center= 2.9D-05, -4.9D-05, -9.3D-07, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.252075 3 C px 46 0.252101 4 C px - 4 -0.169888 1 C px 60 -0.169904 5 C px - 89 -0.170256 7 C py 117 -0.170245 9 C py - - Vector 18 Occ=1.000000D+00 E=-4.107651D-01 - MO Center= 5.2D-05, -1.1D-04, -6.9D-07, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.332009 3 C py 47 -0.332039 4 C py - 32 -0.191752 3 C px 46 0.191760 4 C px - - Vector 19 Occ=1.000000D+00 E=-3.947079D-01 - MO Center= -1.1D-04, 1.5D-04, -1.3D-06, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.263022 1 C s 59 0.263033 5 C s - 87 -0.263073 7 C s 115 -0.263056 9 C s - 32 -0.238354 3 C px 46 0.238321 4 C px - 4 0.183417 1 C px 60 -0.183387 5 C px - 89 -0.174590 7 C py 117 0.174623 9 C py - - Vector 20 Occ=1.000000D+00 E=-2.818743D-01 - MO Center= -9.6D-05, 1.3D-04, -2.1D-06, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.258238 3 C pz 48 0.258216 4 C pz - 6 0.188428 1 C pz 62 0.188400 5 C pz - 90 0.188399 7 C pz 118 0.188426 9 C pz - - Vector 21 Occ=1.000000D+00 E=-2.430443D-01 - MO Center= 4.6D-03, -1.5D-02, -1.2D-05, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 0.231393 8 N py 131 -0.229377 10 N py - 74 -0.213725 6 N px 18 0.212466 2 N px - 45 -0.187421 4 C s 31 -0.185727 3 C s - 106 0.157202 8 N py 134 -0.155801 10 N py - 77 -0.150607 6 N px - - Vector 22 Occ=1.000000D+00 E=-2.395547D-01 - MO Center= -9.5D-03, 1.2D-02, -1.3D-05, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.241472 2 N px 74 0.239649 6 N px - 131 -0.226650 10 N py 103 -0.225240 8 N py - 31 -0.216976 3 C s 45 0.215460 4 C s - 21 0.169348 2 N px 77 0.168062 6 N px - 134 -0.158062 10 N py 106 -0.157103 8 N py - - Vector 23 Occ=1.000000D+00 E=-2.382948D-01 - MO Center= 5.4D-03, -2.7D-03, -1.2D-05, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.238692 2 N px 74 0.239678 6 N px - 103 0.189737 8 N py 131 0.189543 10 N py - 21 0.165895 2 N px 77 0.166573 6 N px - 102 0.150608 8 N px 130 0.150434 10 N px - - Vector 24 Occ=1.000000D+00 E=-2.324353D-01 - MO Center= 2.4D-05, -2.1D-04, -3.2D-06, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.222083 1 C pz 62 -0.222090 5 C pz - 90 -0.222080 7 C pz 118 0.222059 9 C pz - 20 0.188437 2 N pz 76 -0.188456 6 N pz - 104 -0.188454 8 N pz 132 0.188407 10 N pz - - Vector 25 Occ=1.000000D+00 E=-2.304872D-01 - MO Center= -2.6D-04, 5.0D-03, -1.1D-05, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.247565 2 N px 74 -0.247282 6 N px - 103 -0.207903 8 N py 131 0.208406 10 N py - 21 0.171146 2 N px 77 -0.170939 6 N px - - Vector 26 Occ=1.000000D+00 E=-2.157718D-01 - MO Center= -1.0D-03, 1.5D-03, -6.7D-06, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.218065 1 C py 61 0.217830 5 C py - 19 0.213141 2 N py 75 0.212892 6 N py - 102 -0.204443 8 N px 130 -0.204609 10 N px - 88 -0.175411 7 C px 116 -0.175530 9 C px - - Vector 27 Occ=1.000000D+00 E=-2.109250D-01 - MO Center= 5.3D-04, -1.8D-03, -7.0D-06, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.219365 8 N px 130 -0.219051 10 N px - 19 0.183659 2 N py 75 -0.183745 6 N py - 5 0.174304 1 C py 61 -0.174469 5 C py - 89 -0.162531 7 C py 117 0.162389 9 C py - - Vector 28 Occ=1.000000D+00 E=-2.093760D-01 - MO Center= 4.7D-04, -8.6D-04, -2.9D-06, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.217120 1 C pz 62 -0.217231 5 C pz - 90 0.217244 7 C pz 118 -0.217140 9 C pz - 20 0.216021 2 N pz 76 -0.216142 6 N pz - 104 0.216163 8 N pz 132 -0.216026 10 N pz - - Vector 29 Occ=1.000000D+00 E=-2.080059D-01 - MO Center= 1.1D-03, -5.8D-04, -9.9D-06, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.219989 2 N py 75 0.220299 6 N py - 88 0.209626 7 C px 116 0.209574 9 C px - 5 0.197439 1 C py 61 0.197701 5 C py - 102 0.165583 8 N px 130 0.165340 10 N px - 103 -0.153736 8 N py 131 -0.153898 10 N py - - Vector 30 Occ=1.000000D+00 E=-2.027658D-01 - MO Center= -4.0D-04, 8.2D-04, -5.8D-06, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.221854 2 N pz 76 0.221753 6 N pz - 104 -0.221743 8 N pz 132 -0.221852 10 N pz - 6 0.218207 1 C pz 62 0.218094 5 C pz - 90 -0.218077 7 C pz 118 -0.218220 9 C pz - - Vector 31 Occ=1.000000D+00 E=-1.937244D-01 - MO Center= -5.4D-04, 1.2D-03, -7.5D-06, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.237912 2 N py 75 -0.237788 6 N py - 5 0.208092 1 C py 61 -0.207965 5 C py - 88 -0.201590 7 C px 116 0.201773 9 C px - 102 -0.196875 8 N px 130 0.196887 10 N px - - Vector 32 Occ=1.000000D+00 E=-1.201087D-01 - MO Center= 3.1D-05, -1.7D-05, -4.2D-06, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.294405 3 C pz 48 0.294413 4 C pz - 37 0.218975 3 C pz 51 0.218971 4 C pz - 20 -0.214326 2 N pz 76 -0.214333 6 N pz - 104 -0.214340 8 N pz 132 -0.214334 10 N pz - - Vector 33 Occ=0.000000D+00 E= 3.950974D-02 - MO Center= -3.3D-05, 6.1D-06, -3.6D-06, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.335491 3 C pz 51 -0.335489 4 C pz - 34 0.313163 3 C pz 48 -0.313150 4 C pz - 20 -0.211293 2 N pz 76 0.211283 6 N pz - 104 0.211289 8 N pz 132 -0.211288 10 N pz - 23 -0.193126 2 N pz 79 0.193111 6 N pz - - Vector 34 Occ=0.000000D+00 E= 1.301380D-01 - MO Center= 1.9D-03, -3.8D-03, -5.2D-06, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 -0.357067 3 C s 45 -0.356514 4 C s - 3 0.342344 1 C s 59 0.342994 5 C s - 87 0.343066 7 C s 115 0.342441 9 C s - 22 0.253705 2 N py 78 -0.254371 6 N py - 19 0.234872 2 N py 75 -0.235486 6 N py - - Vector 35 Occ=0.000000D+00 E= 1.427447D-01 - MO Center= -2.4D-03, 4.0D-03, -5.1D-06, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.345865 3 C s 45 -0.346517 4 C s - 36 -0.341741 3 C py 50 -0.341655 4 C py - 22 0.262330 2 N py 78 0.261518 6 N py - 105 -0.242872 8 N px 133 -0.243524 10 N px - 19 0.231077 2 N py 75 0.230386 6 N py - - Vector 36 Occ=0.000000D+00 E= 1.704672D-01 - MO Center= 5.9D-04, -1.2D-03, 3.3D-06, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.318150 1 C pz 65 -0.318368 5 C pz - 93 0.318404 7 C pz 121 -0.318126 9 C pz - 23 -0.300361 2 N pz 79 0.300572 6 N pz - 107 -0.300592 8 N pz 135 0.300349 10 N pz - 6 0.233482 1 C pz 20 -0.233098 2 N pz - - Vector 37 Occ=0.000000D+00 E= 1.720805D-01 - MO Center= -1.3D-05, 5.8D-04, -1.0D-05, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.311377 1 C s 59 -0.310916 5 C s - 87 0.310698 7 C s 115 -0.311155 9 C s - 91 0.281390 7 C px 119 0.281475 9 C px - 22 -0.259863 2 N py 78 -0.259854 6 N py - 88 0.256430 7 C px 116 0.256490 9 C px - - Vector 38 Occ=0.000000D+00 E= 1.964667D-01 - MO Center= -6.8D-04, 1.2D-03, -3.3D-06, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.305773 1 C pz 65 0.305507 5 C pz - 93 -0.305487 7 C pz 121 -0.305736 9 C pz - 23 -0.295897 2 N pz 79 -0.295642 6 N pz - 107 0.295615 8 N pz 135 0.295879 10 N pz - 6 0.279894 1 C pz 62 0.279685 5 C pz - - Vector 39 Occ=0.000000D+00 E= 2.306350D-01 - MO Center= 1.8D-04, -2.6D-04, -5.9D-06, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.333058 1 C py 64 -0.333368 5 C py - 5 0.326855 1 C py 61 -0.326917 5 C py - 88 -0.305416 7 C px 116 0.305358 9 C px - 91 -0.297221 7 C px 22 -0.295688 2 N py - 78 0.295920 6 N py 119 0.296070 9 C px - - Vector 40 Occ=0.000000D+00 E= 2.399876D-01 - MO Center= 5.3D-05, 1.3D-04, 6.2D-06, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.393616 1 C pz 65 0.393605 5 C pz - 93 0.393605 7 C pz 121 0.393662 9 C pz - 23 -0.297952 2 N pz 79 -0.297950 6 N pz - 107 -0.297943 8 N pz 135 -0.298001 10 N pz - 37 -0.271149 3 C pz 51 -0.271099 4 C pz - - Vector 41 Occ=0.000000D+00 E= 2.850330D-01 - MO Center= -6.0D-04, 7.1D-04, -1.7D-05, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.337464 1 C s 59 1.336191 5 C s - 87 1.336508 7 C s 115 1.337554 9 C s - 17 -1.170970 2 N s 73 -1.170205 6 N s - 101 -1.170398 8 N s 129 -1.170841 10 N s - 92 -0.773810 7 C py 120 0.773743 9 C py - - Vector 42 Occ=0.000000D+00 E= 2.886602D-01 - MO Center= 3.9D-04, -3.5D-04, -6.4D-06, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.185350 2 N s 73 -1.185990 6 N s - 101 1.186244 8 N s 129 -1.185919 10 N s - 7 1.151065 1 C px 63 1.151895 5 C px - 92 0.952908 7 C py 120 0.951744 9 C py - 3 -0.695494 1 C s 59 0.695392 5 C s - - Vector 43 Occ=0.000000D+00 E= 3.065472D-01 - MO Center= 6.1D-04, -1.1D-03, 1.9D-05, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.119251 2 N s 73 -1.120479 6 N s - 101 -1.120105 8 N s 129 1.118735 10 N s - 3 -1.004014 1 C s 59 1.005304 5 C s - 87 1.005095 7 C s 115 -1.003821 9 C s - 7 0.897067 1 C px 63 0.897878 5 C px - - Vector 44 Occ=0.000000D+00 E= 3.541488D-01 - MO Center= 2.5D-05, 3.2D-06, -2.5D-05, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.691125 3 C pz 51 -0.691131 4 C pz - 9 -0.462514 1 C pz 65 0.462526 5 C pz - 93 0.462525 7 C pz 121 -0.462524 9 C pz - 34 0.442651 3 C pz 48 -0.442686 4 C pz - 23 0.279446 2 N pz 79 -0.279449 6 N pz - - Vector 45 Occ=0.000000D+00 E= 4.000109D-01 - MO Center= -5.1D-04, 9.2D-04, -3.6D-06, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 2.876339 3 C px 49 -2.876088 4 C px - 7 2.597974 1 C px 63 -2.596678 5 C px - 92 -2.381338 7 C py 120 2.382279 9 C py - 17 1.816639 2 N s 73 1.815552 6 N s - 101 -1.815634 8 N s 129 -1.816745 10 N s - - Vector 46 Occ=0.000000D+00 E= 4.507916D-01 - MO Center= 3.4D-04, -6.3D-04, -1.6D-06, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.262114 1 C px 63 2.264998 5 C px - 92 2.121391 7 C py 120 2.118427 9 C py - 35 1.727844 3 C px 49 1.732250 4 C px - 17 1.559587 2 N s 73 -1.561149 6 N s - 101 1.561141 8 N s 129 -1.559454 10 N s - - Vector 47 Occ=0.000000D+00 E= 4.847192D-01 - MO Center= 2.6D-04, -4.5D-04, -4.1D-06, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 4.011214 3 C s 45 4.014671 4 C s - 7 -2.221226 1 C px 63 2.221981 5 C px - 92 -1.749664 7 C py 120 1.748858 9 C py - 17 -1.630001 2 N s 73 -1.630375 6 N s - 101 -1.630055 8 N s 129 -1.629817 10 N s - - Vector 48 Occ=0.000000D+00 E= 4.925128D-01 - MO Center= -4.2D-04, 7.6D-04, 1.5D-06, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 4.613893 3 C s 45 -4.610793 4 C s - 7 -2.396938 1 C px 63 -2.395521 5 C px - 92 2.207472 7 C py 120 2.208609 9 C py - 17 -1.749570 2 N s 73 1.748742 6 N s - 101 1.748967 8 N s 129 -1.749886 10 N s - - Vector 49 Occ=0.000000D+00 E= 5.563824D-01 - MO Center= -1.4D-04, 2.8D-04, 6.2D-06, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.422843 1 C pz 65 -0.422770 5 C pz - 93 -0.422752 7 C pz 121 -0.422856 9 C pz - 6 0.417649 1 C pz 62 0.417590 5 C pz - 90 0.417578 7 C pz 118 0.417657 9 C pz - 34 0.332517 3 C pz 48 0.332478 4 C pz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.997 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 24 22 23 25 28 26 30 27 29 - overlap 0.999 0.999 1.000 1.000 1.000 0.999 1.000 0.999 0.999 1.000 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 38 40 39 - overlap 1.000 0.997 0.998 1.000 1.000 0.999 1.000 0.999 0.999 1.000 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 44 45 46 47 48 49 50 - overlap 1.000 1.000 0.999 0.997 1.000 1.000 0.999 0.999 0.999 1.000 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 53 54 52 55 56 57 58 59 60 - overlap 0.999 1.000 0.998 1.000 0.999 1.000 0.998 1.000 0.999 0.999 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 68 67 69 70 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 75 76 77 78 79 80 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 84 85 87 86 88 89 90 - overlap 1.000 1.000 1.000 1.000 1.000 0.997 1.000 1.000 1.000 0.997 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 92 93 94 95 96 97 98 99 100 - overlap 1.000 1.000 1.000 1.000 0.909 0.909 1.000 1.000 1.000 1.000 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 103 102 105 104 106 107 108 109 110 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 1.000 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 116 117 118 119 120 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 121 122 123 124 125 126 127 128 129 130 - overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 134 135 136 137 138 139 140 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7583 (Exact = 0.7500) - - - center of mass - -------------- - x = 0.00001198 y = -0.00002263 z = -0.00001063 - - moments of inertia (a.u.) - ------------------ - 1236.244832072204 8.559125353376 0.007127275214 - 8.559125353376 1226.361856483602 -0.073369495774 - 0.007127275214 -0.073369495774 2462.606679682553 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -1.000000 -33.000000 -32.000000 64.000000 - - 1 1 0 0 -0.000094 -0.000426 -0.000434 0.000766 - 1 0 1 0 0.000728 0.001109 0.001065 -0.001447 - 1 0 0 1 0.000028 0.000359 0.000349 -0.000680 - - 2 2 0 0 -65.874255 -344.248066 -334.704375 613.078187 - 2 1 1 0 -2.501868 0.923744 0.859556 -4.285168 - 2 1 0 1 0.000052 0.001843 0.001773 -0.003563 - 2 0 2 0 -62.985606 -345.314824 -335.696929 618.026148 - 2 0 1 1 -0.001328 -0.019235 -0.018772 0.036679 - 2 0 0 2 -41.516479 -21.575696 -19.940785 0.000002 - - - Parallel integral file used 436 records with 0 large values - - - Task times cpu: 37.7s wall: 39.4s - - - NWChem Input Module - ------------------- - - - - NWChem Real-Time TDDFT Module - ----------------------------- - - - Tetracyanoethylene - - - - The DFT is already converged - - Total DFT energy = -447.659163717001 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 10 - No. of electrons : 65 - Alpha electrons : 33 - Beta electrons : 32 - Charge : -1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 140 - number of shells: 60 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 11.0 434 - N 0.65 49 13.0 434 - Grid pruning is: on - Number of quadrature shells: 490 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - *********************** - * Open-shell RT-TDDFT * - *********************** - - -****************************** WARNING ****************************** - Schwartz screening tolerance is similar to the Magnus interpolation - tolerance--this may cause problems with convergence. If - so, try loosening tol_interpol. -********************************************************************* - - - - Geometry Atoms Basis func. Nuc. charge Nuc. dip. mom. - ----------------------------------------------------------------------------------------- - *system 10 (100% ) 140 (100% ) 64.00 0.00 0.00 0.00 - -=============== Geometry Initialization =============== - Active geometry: "system" - No linear dependencies - Number of atomic orbitals = 140 - Number of molecular orbitals = 140 -======================================================= - - - - System parameters - ----------------- - No. atoms : 10 - Wavefunction type : spin polarized - No. alpha electrons : 33 - No. beta electrons : 32 - Total no. electrons : 65 - System charge : -1 - - - 2e integrals - ------------ - tol2e for real part of Fock matrix: 1.0000E-08 - tol2e for imag part of Fock matrix: 1.0000E-10 - - - Propagation parameters - ---------------------- - End time (tmax) : 2.0000E+00 au = 4.8378E-02 fs - Time step (dt) : 2.0000E-01 au = 4.8378E-03 fs - No. time steps (nt) : 10 - Progagation method : 2nd order Magnus w/ self-consistent interpolation - Exponentiation method : Adaptive contractive power series - - - Tolerances - ---------- - Zero / comparison / check tolerance : 1.0000E-08 - Series convergence tolerance : 1.0000E-10 - Interpolation convergence tolerance : 1.0000E-07 - Reqd no. zero terms in series : 3 - Reqd no. zero terms in interpolation : 1 - - - Output and checking parameters - ------------------------------ - Quantites to print : messages, dipole, field, energy, - No. print points : 10 (once every 1 time steps) - No. checks : 10 (once every 1 time steps) - No. restart points : None - Checking level : 1 (checkpoints only) - Profiling : No - - - Dipole and quadrupole matrices - ------------------------------ - Center of mass = ( 1.1983E-05, -2.2628E-05, -1.0629E-05) - norm[D_x] = 2.6867E+01 - norm[D_y] = 2.8799E+01 - norm[D_z] = 1.2712E+01 - norm[Q_xx] = 1.2319E+02 - norm[Q_xy] = 4.2299E+01 - norm[Q_xz] = 2.1481E+01 - norm[Q_yy] = 1.2590E+02 - norm[Q_yz] = 3.8683E+01 - norm[Q_zz] = 2.2487E+01 - - - Applied fields - -------------- - - "ka" - Type : delta - Polarization : z - Field maximum : 1.0000E-03 au = 5.1421E-01 V/nm - - "kb" - Type : delta - Polarization : z - Field maximum : 1.0000E-03 au = 5.1421E-01 V/nm - - - Excitation rules - ---------------- - Excite geometry "system" with "ka" - Excite geometry "system" with "kb" - - - Open shell propagation - ---------------------- - - - Initial state: Imported open shell MO eigenvectors - -------------------------------------------------- - -****************************** WARNING ****************************** - Starting movecs not specified--trying SCF output: - ./tcne-rt-tddft.movecs -********************************************************************* - - -****************************** WARNING ****************************** - Didnt check mo_ns_mo(2) == ns_mo -********************************************************************* - - - Vector Occupation Eigenvalue [au] - -------------------------------------------- - 1 1.00 -1.41993666E+01 - 2 1.00 -1.41993453E+01 - 3 1.00 -1.41993147E+01 - 4 1.00 -1.41992912E+01 - 5 1.00 -1.01161790E+01 - 6 1.00 -1.01156442E+01 - 7 1.00 -1.01011662E+01 - 8 1.00 -1.01011470E+01 - 9 1.00 -1.01011352E+01 - 10 1.00 -1.01011093E+01 - 11 1.00 -7.93780942E-01 - 12 1.00 -7.79523653E-01 - 13 1.00 -7.75247814E-01 - 14 1.00 -7.72519213E-01 - 15 1.00 -7.13282487E-01 - 16 1.00 -6.01619572E-01 - 17 1.00 -4.87370943E-01 - 18 1.00 -4.14077003E-01 - 19 1.00 -3.98324171E-01 - 20 1.00 -3.01072750E-01 - 21 1.00 -2.47352802E-01 - 22 1.00 -2.46608498E-01 - 23 1.00 -2.44474620E-01 - 24 1.00 -2.42807033E-01 - 25 1.00 -2.35088760E-01 - 26 1.00 -2.19775302E-01 - 27 1.00 -2.17285958E-01 - 28 1.00 -2.14318493E-01 - 29 1.00 -2.12871839E-01 - 30 1.00 -2.09806207E-01 - 31 1.00 -1.95692205E-01 - 32 1.00 -1.48050326E-01 - 33 1.00 -3.40409837E-02 - 34 0.00 1.27512209E-01 - 35 0.00 1.40164980E-01 - 36 0.00 1.57661202E-01 - 37 0.00 1.71071969E-01 - 38 0.00 1.83111366E-01 - 39 0.00 2.27549083E-01 - 40 0.00 2.30295971E-01 - 41 0.00 2.81406824E-01 - 42 0.00 2.87114326E-01 - 43 0.00 3.01137641E-01 - 44 0.00 3.28853645E-01 - 45 0.00 3.98502656E-01 - 46 0.00 4.50424715E-01 - 47 0.00 4.80060393E-01 - 48 0.00 4.84572499E-01 - 49 0.00 5.52414043E-01 - 50 0.00 5.65461501E-01 - 51 0.00 5.81937440E-01 - 52 0.00 6.16188240E-01 - 53 0.00 6.17413664E-01 - 54 0.00 6.17926626E-01 - 55 0.00 6.30581301E-01 - 56 0.00 6.46385952E-01 - 57 0.00 6.77276556E-01 - 58 0.00 7.13461198E-01 - 59 0.00 7.34449349E-01 - 60 0.00 7.36639911E-01 - 61 0.00 7.47932913E-01 - 62 0.00 7.74477949E-01 - 63 0.00 7.97767439E-01 - 64 0.00 8.02104613E-01 - 65 0.00 8.11046884E-01 - 66 0.00 8.42177699E-01 - 67 0.00 8.52834499E-01 - 68 0.00 8.63662753E-01 - 69 0.00 9.31183337E-01 - 70 0.00 9.41414948E-01 - 71 0.00 9.52921535E-01 - 72 0.00 9.69061478E-01 - 73 0.00 9.81565733E-01 - 74 0.00 9.95428684E-01 - 75 0.00 1.00407080E+00 - 76 0.00 1.02159040E+00 - 77 0.00 1.03697988E+00 - 78 0.00 1.06142874E+00 - 79 0.00 1.08404490E+00 - 80 0.00 1.09611401E+00 - 81 0.00 1.10581367E+00 - 82 0.00 1.11528841E+00 - 83 0.00 1.17149001E+00 - 84 0.00 1.18501441E+00 - 85 0.00 1.19603061E+00 - 86 0.00 1.20749005E+00 - 87 0.00 1.21239366E+00 - 88 0.00 1.21580876E+00 - 89 0.00 1.29249629E+00 - 90 0.00 1.29932715E+00 - 91 0.00 1.31046205E+00 - 92 0.00 1.33641641E+00 - 93 0.00 1.45934045E+00 - 94 0.00 1.48481229E+00 - 95 0.00 1.48821239E+00 - 96 0.00 1.49601714E+00 - 97 0.00 1.50230060E+00 - 98 0.00 1.59413596E+00 - 99 0.00 1.59765448E+00 - 100 0.00 1.65408157E+00 - 101 0.00 1.66078162E+00 - 102 0.00 1.68571236E+00 - 103 0.00 1.68633668E+00 - 104 0.00 1.73020712E+00 - 105 0.00 1.73444262E+00 - 106 0.00 1.79097748E+00 - 107 0.00 1.82131581E+00 - 108 0.00 1.83179371E+00 - 109 0.00 1.86167548E+00 - 110 0.00 1.90640749E+00 - 111 0.00 1.93095210E+00 - 112 0.00 1.98984212E+00 - 113 0.00 2.02754244E+00 - 114 0.00 2.03061406E+00 - 115 0.00 2.03430171E+00 - 116 0.00 2.04508910E+00 - 117 0.00 2.04918057E+00 - 118 0.00 2.05413819E+00 - 119 0.00 2.06699537E+00 - 120 0.00 2.12923629E+00 - 121 0.00 2.14695106E+00 - 122 0.00 2.20680365E+00 - 123 0.00 2.38487366E+00 - 124 0.00 2.44456062E+00 - 125 0.00 2.64069024E+00 - 126 0.00 2.64857721E+00 - 127 0.00 2.69349282E+00 - 128 0.00 2.70929016E+00 - 129 0.00 2.81199436E+00 - 130 0.00 2.85029304E+00 - 131 0.00 2.87327921E+00 - 132 0.00 2.89864390E+00 - 133 0.00 2.91622591E+00 - 134 0.00 2.96159398E+00 - 135 0.00 3.01701051E+00 - 136 0.00 3.02753804E+00 - 137 0.00 3.03707167E+00 - 138 0.00 3.06247100E+00 - 139 0.00 3.21173526E+00 - 140 0.00 3.29028992E+00 - - - Vector Occupation Eigenvalue [au] - -------------------------------------------- - 1 1.00 -1.41963340E+01 - 2 1.00 -1.41963129E+01 - 3 1.00 -1.41962822E+01 - 4 1.00 -1.41962588E+01 - 5 1.00 -1.01115979E+01 - 6 1.00 -1.01110259E+01 - 7 1.00 -1.01021586E+01 - 8 1.00 -1.01021369E+01 - 9 1.00 -1.01021274E+01 - 10 1.00 -1.01020994E+01 - 11 1.00 -7.88180992E-01 - 12 1.00 -7.74714003E-01 - 13 1.00 -7.70632595E-01 - 14 1.00 -7.67750610E-01 - 15 1.00 -7.03113316E-01 - 16 1.00 -5.88905628E-01 - 17 1.00 -4.83674931E-01 - 18 1.00 -4.10765051E-01 - 19 1.00 -3.94707927E-01 - 20 1.00 -2.81874334E-01 - 21 1.00 -2.43044271E-01 - 22 1.00 -2.39554690E-01 - 23 1.00 -2.38294796E-01 - 24 1.00 -2.32435296E-01 - 25 1.00 -2.30487187E-01 - 26 1.00 -2.15771792E-01 - 27 1.00 -2.10924983E-01 - 28 1.00 -2.09375962E-01 - 29 1.00 -2.08005900E-01 - 30 1.00 -2.02765759E-01 - 31 1.00 -1.93724444E-01 - 32 1.00 -1.20108710E-01 - 33 0.00 3.95097421E-02 - 34 0.00 1.30137952E-01 - 35 0.00 1.42744723E-01 - 36 0.00 1.70467169E-01 - 37 0.00 1.72080451E-01 - 38 0.00 1.96466659E-01 - 39 0.00 2.30634954E-01 - 40 0.00 2.39987615E-01 - 41 0.00 2.85033018E-01 - 42 0.00 2.88660189E-01 - 43 0.00 3.06547177E-01 - 44 0.00 3.54148757E-01 - 45 0.00 4.00010872E-01 - 46 0.00 4.50791617E-01 - 47 0.00 4.84719216E-01 - 48 0.00 4.92512828E-01 - 49 0.00 5.56382391E-01 - 50 0.00 5.68330493E-01 - 51 0.00 5.82206030E-01 - 52 0.00 6.16295911E-01 - 53 0.00 6.17251152E-01 - 54 0.00 6.22611177E-01 - 55 0.00 6.34842748E-01 - 56 0.00 6.45826623E-01 - 57 0.00 6.78601124E-01 - 58 0.00 7.14156199E-01 - 59 0.00 7.44766303E-01 - 60 0.00 7.45142930E-01 - 61 0.00 7.49237406E-01 - 62 0.00 7.76262020E-01 - 63 0.00 7.99580387E-01 - 64 0.00 8.03945542E-01 - 65 0.00 8.12762040E-01 - 66 0.00 8.43511470E-01 - 67 0.00 8.67368156E-01 - 68 0.00 8.68464192E-01 - 69 0.00 9.41981660E-01 - 70 0.00 9.43669968E-01 - 71 0.00 9.55301564E-01 - 72 0.00 9.80036302E-01 - 73 0.00 9.83588233E-01 - 74 0.00 1.00372307E+00 - 75 0.00 1.00551541E+00 - 76 0.00 1.02321218E+00 - 77 0.00 1.04904149E+00 - 78 0.00 1.07111177E+00 - 79 0.00 1.08445320E+00 - 80 0.00 1.09821949E+00 - 81 0.00 1.11554139E+00 - 82 0.00 1.11894064E+00 - 83 0.00 1.17755942E+00 - 84 0.00 1.18851801E+00 - 85 0.00 1.19997459E+00 - 86 0.00 1.21326362E+00 - 87 0.00 1.21482122E+00 - 88 0.00 1.21642313E+00 - 89 0.00 1.29320849E+00 - 90 0.00 1.30331774E+00 - 91 0.00 1.31324353E+00 - 92 0.00 1.33676658E+00 - 93 0.00 1.46075560E+00 - 94 0.00 1.48436486E+00 - 95 0.00 1.49099891E+00 - 96 0.00 1.50036587E+00 - 97 0.00 1.50239560E+00 - 98 0.00 1.59659794E+00 - 99 0.00 1.60617343E+00 - 100 0.00 1.65494609E+00 - 101 0.00 1.66391022E+00 - 102 0.00 1.68821569E+00 - 103 0.00 1.69032021E+00 - 104 0.00 1.73734954E+00 - 105 0.00 1.74035139E+00 - 106 0.00 1.79839765E+00 - 107 0.00 1.82458097E+00 - 108 0.00 1.83616826E+00 - 109 0.00 1.87184469E+00 - 110 0.00 1.91087790E+00 - 111 0.00 1.94479528E+00 - 112 0.00 2.00090660E+00 - 113 0.00 2.03737899E+00 - 114 0.00 2.04025624E+00 - 115 0.00 2.04238708E+00 - 116 0.00 2.05382640E+00 - 117 0.00 2.05739443E+00 - 118 0.00 2.06307277E+00 - 119 0.00 2.07787721E+00 - 120 0.00 2.13791422E+00 - 121 0.00 2.16056465E+00 - 122 0.00 2.21386764E+00 - 123 0.00 2.39767979E+00 - 124 0.00 2.44732780E+00 - 125 0.00 2.64930922E+00 - 126 0.00 2.64971845E+00 - 127 0.00 2.70047136E+00 - 128 0.00 2.71881907E+00 - 129 0.00 2.81471885E+00 - 130 0.00 2.85317882E+00 - 131 0.00 2.88182416E+00 - 132 0.00 2.90216392E+00 - 133 0.00 2.91975612E+00 - 134 0.00 2.96430613E+00 - 135 0.00 3.01981164E+00 - 136 0.00 3.02941708E+00 - 137 0.00 3.03942306E+00 - 138 0.00 3.06419211E+00 - 139 0.00 3.21397298E+00 - 140 0.00 3.29277852E+00 - - - Integral file = ./tcne-rt-tddft.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 378 Max. records in file = 6881 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.160D+06 #integrals = 2.209D+07 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 3 moved= 22 time= 0.0 - - - Grid_pts file = ./tcne-rt-tddft.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 21 Max. recs in file = 36700 - -: 0.00000 ### Propagation started ### -: 0.00000 ### Checks passed ### -: 0.00000 3.746926548725E+002 # Enuc -: 0.00000 -1.357585641999E+003 # Ecore -: 0.00000 5.954826601474E+002 # Ecoul -: 0.00000 -6.024883678914E+001 # Exc(1) -: 0.00000 0.000000000000E+000 # Exc(2) -: 0.00000 -4.476591637681E+002 # Etot -: 0.00000 -2.273736754432E-013 # Eadded -: 0.00000 7.583350352863E-001 # -: 0.00000 -9.410000564181E-005 7.276948897275E-004 2.810472415996E-005 # Dipole moment [system] (total spin) -: 0.00000 0.000000000000E+000 0.000000000000E+000 1.000000000000E-003 # Applied E-field [system] (alpha spin) -: 0.00000 0.000000000000E+000 0.000000000000E+000 1.000000000000E-003 # Applied E-field [system] (beta spin) -: 0.00000 1.463729730311E-006 # Magnus interpol (matrix 1 of 2) -: 0.00000 1.437930922776E-006 # Magnus interpol (matrix 2 of 2) -: 0.00000 1.084941088081E-007 # Magnus interpol (matrix 1 of 2) -: 0.00000 1.070440602824E-007 # Magnus interpol (matrix 2 of 2) -: 0.00000 2.340067695172E-009 # Magnus interpol (matrix 1 of 2) -: 0.00000 2.311370206343E-009 # Magnus interpol (matrix 2 of 2) -: 0.00000 4 # Magnus total interpolations -: 0.20000 ### Checks passed ### -: 0.20000 ### Estimated time remaining: 2 minute(s) 38 second(s) ### -: 0.20000 3.746926548725E+002 # Enuc -: 0.20000 -1.357585639747E+003 # Ecore -: 0.20000 5.954826575965E+002 # Ecoul -: 0.20000 -6.024883623870E+001 # Exc(1) -: 0.20000 0.000000000000E+000 # Exc(2) -: 0.20000 -4.476591635165E+002 # Etot -: 0.20000 2.515669166314E-007 # Eadded -: 0.20000 7.583352320681E-001 # -: 0.20000 -9.482747448608E-005 7.240068394481E-004 5.312335097004E-004 # Dipole moment [system] (total spin) -: 0.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) -: 0.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) -: 0.20000 1.727796386852E-006 # Magnus interpol (matrix 1 of 2) -: 0.20000 1.707265188777E-006 # Magnus interpol (matrix 2 of 2) -: 0.20000 1.056637186636E-007 # Magnus interpol (matrix 1 of 2) -: 0.20000 1.046510007541E-007 # Magnus interpol (matrix 2 of 2) -: 0.20000 2.458051095999E-009 # Magnus interpol (matrix 1 of 2) -: 0.20000 2.436153945240E-009 # Magnus interpol (matrix 2 of 2) -: 0.20000 4 # Magnus total interpolations -: 0.40000 ### Checks passed ### -: 0.40000 ### Estimated time remaining: 2 minute(s) 7 second(s) ### -: 0.40000 3.746926548725E+002 # Enuc -: 0.40000 -1.357585635123E+003 # Ecore -: 0.40000 5.954826512609E+002 # Ecoul -: 0.40000 -6.024883452650E+001 # Exc(1) -: 0.40000 0.000000000000E+000 # Exc(2) -: 0.40000 -4.476591635165E+002 # Etot -: 0.40000 2.515655523894E-007 # Eadded -: 0.40000 7.583351713155E-001 # -: 0.40000 -9.673115334330E-005 7.145284007795E-004 1.389020518086E-003 # Dipole moment [system] (total spin) -: 0.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) -: 0.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) -: 0.40000 6.965450882745E-009 # Magnus interpol (matrix 1 of 2) -: 0.40000 7.213598163247E-009 # Magnus interpol (matrix 2 of 2) -: 0.40000 2 # Magnus total interpolations -: 0.60000 ### Checks passed ### -: 0.60000 ### Estimated time remaining: 1 minute(s) 32 second(s) ### -: 0.60000 3.746926548725E+002 # Enuc -: 0.60000 -1.357585628346E+003 # Ecore -: 0.60000 5.954826416012E+002 # Ecoul -: 0.60000 -6.024883164464E+001 # Exc(1) -: 0.60000 0.000000000000E+000 # Exc(2) -: 0.60000 -4.476591635165E+002 # Etot -: 0.60000 2.515649839552E-007 # Eadded -: 0.60000 7.583350788678E-001 # -: 0.60000 -9.972258458824E-005 6.990118928680E-004 2.130186277044E-003 # Dipole moment [system] (total spin) -: 0.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) -: 0.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) -: 0.60000 1.466487153934E-008 # Magnus interpol (matrix 1 of 2) -: 0.60000 1.424751605583E-008 # Magnus interpol (matrix 2 of 2) -: 0.60000 2 # Magnus total interpolations -: 0.80000 ### Checks passed ### -: 0.80000 ### Estimated time remaining: 1 minute(s) 10 second(s) ### -: 0.80000 3.746926548725E+002 # Enuc -: 0.80000 -1.357585625788E+003 # Ecore -: 0.80000 5.954826365090E+002 # Ecoul -: 0.80000 -6.024882910964E+001 # Exc(1) -: 0.80000 0.000000000000E+000 # Exc(2) -: 0.80000 -4.476591635165E+002 # Etot -: 0.80000 2.515671440051E-007 # Eadded -: 0.80000 7.583349836828E-001 # -: 0.80000 -1.036743227250E-004 6.796668053255E-004 2.664379792284E-003 # Dipole moment [system] (total spin) -: 0.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) -: 0.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) -: 0.80000 1.176028519012E-008 # Magnus interpol (matrix 1 of 2) -: 0.80000 1.162933616072E-008 # Magnus interpol (matrix 2 of 2) -: 0.80000 2 # Magnus total interpolations -: 1.00000 ### Checks passed ### -: 1.00000 ### Estimated time remaining: 53 second(s) ### -: 1.00000 3.746926548725E+002 # Enuc -: 1.00000 -1.357585625753E+003 # Ecore -: 1.00000 5.954826332835E+002 # Ecoul -: 1.00000 -6.024882591920E+001 # Exc(1) -: 1.00000 0.000000000000E+000 # Exc(2) -: 1.00000 -4.476591635165E+002 # Etot -: 1.00000 2.515630512789E-007 # Eadded -: 1.00000 7.583349085249E-001 # -: 1.00000 -1.081272892041E-004 6.573001710173E-004 2.898095914533E-003 # Dipole moment [system] (total spin) -: 1.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) -: 1.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) -: 1.00000 6.662040696881E-009 # Magnus interpol (matrix 1 of 2) -: 1.00000 6.487747672423E-009 # Magnus interpol (matrix 2 of 2) -: 1.00000 2 # Magnus total interpolations -: 1.20000 ### Checks passed ### -: 1.20000 ### Estimated time remaining: 38 second(s) ### -: 1.20000 3.746926548725E+002 # Enuc -: 1.20000 -1.357585633421E+003 # Ecore -: 1.20000 5.954826388011E+002 # Ecoul -: 1.20000 -6.024882376881E+001 # Exc(1) -: 1.20000 0.000000000000E+000 # Exc(2) -: 1.20000 -4.476591635165E+002 # Etot -: 1.20000 2.515640744605E-007 # Eadded -: 1.20000 7.583348596216E-001 # -: 1.20000 -1.128405061781E-004 6.331344106645E-004 2.853799228276E-003 # Dipole moment [system] (total spin) -: 1.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) -: 1.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) -: 1.20000 3.833451778235E-009 # Magnus interpol (matrix 1 of 2) -: 1.20000 3.627858458088E-009 # Magnus interpol (matrix 2 of 2) -: 1.20000 2 # Magnus total interpolations -: 1.40000 ### Checks passed ### -: 1.40000 ### Estimated time remaining: 24 second(s) ### -: 1.40000 3.746926548725E+002 # Enuc -: 1.40000 -1.357585646129E+003 # Ecore -: 1.40000 5.954826496926E+002 # Ecoul -: 1.40000 -6.024882195273E+001 # Exc(1) -: 1.40000 0.000000000000E+000 # Exc(2) -: 1.40000 -4.476591635165E+002 # Etot -: 1.40000 2.515622554711E-007 # Eadded -: 1.40000 7.583348341462E-001 # -: 1.40000 -1.175896224641E-004 6.082299556418E-004 2.644520249601E-003 # Dipole moment [system] (total spin) -: 1.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) -: 1.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) -: 1.40000 5.145022186070E-009 # Magnus interpol (matrix 1 of 2) -: 1.40000 5.130026625721E-009 # Magnus interpol (matrix 2 of 2) -: 1.40000 2 # Magnus total interpolations -: 1.60000 ### Checks passed ### -: 1.60000 ### Estimated time remaining: 12 second(s) ### -: 1.60000 3.746926548725E+002 # Enuc -: 1.60000 -1.357585663757E+003 # Ecore -: 1.60000 5.954826663593E+002 # Ecoul -: 1.60000 -6.024882099169E+001 # Exc(1) -: 1.60000 0.000000000000E+000 # Exc(2) -: 1.60000 -4.476591635165E+002 # Etot -: 1.60000 2.515645292078E-007 # Eadded -: 1.60000 7.583348237178E-001 # -: 1.60000 -1.219238539978E-004 5.831022596983E-004 2.196287299015E-003 # Dipole moment [system] (total spin) -: 1.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) -: 1.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) -: 1.60000 9.820706026176E-009 # Magnus interpol (matrix 1 of 2) -: 1.60000 9.582318938328E-009 # Magnus interpol (matrix 2 of 2) -: 1.60000 2 # Magnus total interpolations -: 1.80000 ### Propagation finished ### - - Parallel integral file used 508 records with 0 large values - - - Task times cpu: 113.7s wall: 115.6s - - - NWChem Input Module - ------------------- - - - Summary of allocated global arrays ------------------------------------ - No active global arrays - - - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 2733 2733 1.64e+05 7.74e+04 9.61e+04 0 0 0 -number of processes/call 1.19e+00 1.32e+00 1.01e+00 0.00e+00 0.00e+00 -bytes total: 7.79e+08 3.14e+08 1.87e+08 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 4.50e+08 4.38e+07 1.32e+08 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 3802400 bytes - -MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks -MA usage statistics: - - allocation statistics: - heap stack - ---- ----- - current number of blocks 0 0 - maximum number of blocks 23 47 - current total bytes 0 0 - maximum total bytes 200311768 22520568 - maximum total K-bytes 200312 22521 - maximum total M-bytes 201 23 - - - CITATION - -------- - Please cite the following reference when publishing - results obtained with NWChem: - - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - - AUTHORS & CONTRIBUTORS - ---------------------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, F. Aquino, S. Hirata, M. T. Hackler, K. Lopata, - J. Mullin, P. Nichols, R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, - M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, - B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, - M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, - R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, - L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, - G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - Total times cpu: 151.4s wall: 156.2s