diff --git a/QA/tests/ch2_props4_bp/ch2_props4_bp.out b/QA/tests/ch2_props4_bp/ch2_props4_bp.out index 8ab4dd7b21..c62f1dd81e 100644 --- a/QA/tests/ch2_props4_bp/ch2_props4_bp.out +++ b/QA/tests/ch2_props4_bp/ch2_props4_bp.out @@ -1,5 +1,5 @@ argument 1 = ch2_props4_bp.nw - + ============================== echo of input deck ============================== @@ -57,26 +57,26 @@ task dft property - - - Northwest Computational Chemistry Package (NWChem) 6.0 + + + Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2010 + + 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 -------------- @@ -92,19 +92,21 @@ task dft property Job information --------------- - hostname = orion - program = ../../../bin/LINUX64/nwchem - date = Mon Nov 7 15:26:45 2011 + hostname = orion + program = ../../../bin/LINUX64/nwchem + date = Thu May 2 09:38:52 2013 - compiled = Mon_Nov_07_15:23:24_2011 - source = /home/niri/nwchem/nwchem-trunk - nwchem branch = Development - input = ch2_props4_bp.nw - prefix = ch2_props4_bp. - data base = ./ch2_props4_bp.db - status = startup - nproc = 4 - time left = -1s + compiled = Thu_May_02_07:44:30_2013 + source = /home/niri/nwchem/nwchem-6.3 + nwchem branch = 6.3 + nwchem revision = 23861 + ga revision = 10285 + input = ch2_props4_bp.nw + prefix = ch2_props4_bp. + data base = ./ch2_props4_bp.db + status = startup + nproc = 4 + time left = -1s @@ -121,46 +123,45 @@ task dft property Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + ch2_props4_bp ------------- - ncenter= 3 Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Turning off AUTOSYM since SYMMETRY directive was detected! - - - + + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.00589147 0.04720885 0.01050160 2 H 1.0000 0.69831687 0.86392831 -0.10575361 3 H 1.0000 -1.02419158 -0.06390043 0.36725854 - + Atomic Mass ----------- - + C 12.000000 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 6.1173376527 @@ -169,8 +170,8 @@ task dft property X Y Z ---------------- ---------------- ---------------- -0.6826134923 2.0471042208 0.6132435410 - - + + XYZ format geometry ------------------- 3 @@ -178,7 +179,7 @@ task dft property C -0.00589147 0.04720885 0.01050160 H 0.69831687 0.86392831 -0.10575361 H -1.02419158 -0.06390043 0.36725854 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -205,7 +206,7 @@ task dft property library name resolved from: environment - library file name is: + library file name is: @@ -219,20 +220,20 @@ task dft property perdew86 is a nonlocal functional; adding perdew81 local functional. NWChem Property Module ---------------------- - - + + ch2_props4_bp - + itol2e modified to match energy convergence criterion. - + NWChem DFT Module ----------------- - - + + ch2_props4_bp - - + + Basis "ao basis" -> "ao basis" (cartesian) ----- C (Carbon) @@ -245,25 +246,25 @@ task dft property 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 - + 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 - + 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 - + 4 S 4.83456000E-01 1.000000 - + 5 P 4.83456000E-01 1.000000 - + 6 S 1.45585000E-01 1.000000 - + 7 P 1.45585000E-01 1.000000 - + 8 D 6.26000000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -271,11 +272,11 @@ task dft property 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 - + 2 S 3.25840000E-01 1.000000 - + 3 S 1.02741000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -290,7 +291,7 @@ task dft property int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -309,13 +310,13 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke 1988 Exchange Functional 1.000 Perdew 1981 Correlation Functional 1.000 local Perdew 1986 Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: xfine @@ -328,7 +329,7 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -343,7 +344,7 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 dE on: start ASAP start dE off: 2 iters 30 iters 80 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-30 @@ -354,11 +355,11 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Performing ZORA calculations ---------------------------- - - + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -38.66817135 Read atomic ZORA corrections from ./ch2_props4_bp.zora_sf @@ -366,25 +367,25 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 dft_zora_read: failed to open./ch2_props4_bp.zora_sf Generating atomic ZORA corrections ---------------------------------- - + In dft_scf:: zora:Knucl= F dft_scf: ofinite= F Grid_pts file = ./ch2_props4_bp.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 132543 + Max. records in memory = 41 Max. recs in file = 20113 - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 Wrote atomic ZORA corrections to ./ch2_props4_bp.zora_sf - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -38.66817135 - + Non-variational initial energy ------------------------------ @@ -393,11 +394,11 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 2-e energy = 18.301837 HOMO = -0.184236 LUMO = -0.135421 - - Time after variat. SCF: 1.7 - Time prior to 1st pass: 1.7 - Warning: integrated density 0.799999996959E+01 - deviates from requested relative accuracy 0.10E-19 + + Time after variat. SCF: 2.3 + Time prior to 1st pass: 2.3 + Grid integrated density: 7.999999956035 + Requested integration accuracy: 0.10E-19 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 6.05 6045363 @@ -405,220 +406,337 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -39.1543657879 -4.53D+01 8.93D-03 6.65D-02 2.0 + d= 0,ls=0.0,diis 1 -39.1543661067 -4.53D+01 8.93D-03 6.65D-02 2.8 4.51D-03 5.41D-02 - Warning: integrated density 0.799999999970E+01 - deviates from requested relative accuracy 0.10E-19 - d= 0,ls=0.0,diis 2 -39.1708777145 -1.65D-02 4.75D-03 1.39D-02 2.3 + Grid integrated density: 7.999999973249 + Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 2 -39.1708741553 -1.65D-02 4.75D-03 1.39D-02 3.4 3.23D-03 9.49D-03 - Warning: integrated density 0.800000000004E+01 - deviates from requested relative accuracy 0.10E-19 - d= 0,ls=0.0,diis 3 -39.1749869664 -4.11D-03 2.14D-03 5.85D-03 2.6 + Grid integrated density: 8.000000000037 + Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 3 -39.1749883596 -4.11D-03 2.14D-03 5.85D-03 4.0 1.04D-03 2.67D-03 - Warning: integrated density 0.799999999993E+01 - deviates from requested relative accuracy 0.10E-19 - d= 0,ls=0.0,diis 4 -39.1772952647 -2.31D-03 1.22D-04 2.22D-05 2.9 + Grid integrated density: 7.999999999922 + Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 4 -39.1772952617 -2.31D-03 1.22D-04 2.22D-05 4.6 1.93D-04 4.18D-05 - Warning: integrated density 0.799999999996E+01 - deviates from requested relative accuracy 0.10E-19 - d= 0,ls=0.0,diis 5 -39.1773173135 -2.20D-05 5.54D-05 2.78D-06 3.3 - 3.35D-05 9.21D-07 - Warning: integrated density 0.799999999996E+01 - deviates from requested relative accuracy 0.10E-19 - d= 0,ls=0.0,diis 6 -39.1773186737 -1.36D-06 9.90D-06 5.06D-08 3.6 - 7.80D-06 3.50D-08 - Warning: integrated density 0.799999999996E+01 - deviates from requested relative accuracy 0.10E-19 - d= 0,ls=0.0,diis 7 -39.1773187164 -4.27D-08 7.92D-07 2.49D-10 3.9 - 9.11D-07 5.35D-10 - Warning: integrated density 0.799999999996E+01 - deviates from requested relative accuracy 0.10E-19 - d= 0,ls=0.0,diis 8 -39.1773187168 -3.76D-10 1.30D-07 8.76D-12 4.2 - 9.49D-08 4.48D-12 - + Grid integrated density: 7.999999999950 + Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 5 -39.1773173129 -2.21D-05 5.54D-05 2.78D-06 5.2 + 3.35D-05 9.18D-07 + Grid integrated density: 7.999999999953 + Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 6 -39.1773186737 -1.36D-06 9.94D-06 5.07D-08 5.8 + 7.78D-06 3.49D-08 + Grid integrated density: 7.999999999954 + Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 7 -39.1773187164 -4.28D-08 8.07D-07 2.46D-10 6.4 + 9.01D-07 5.40D-10 + Grid integrated density: 7.999999999954 + Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 8 -39.1773187168 -3.76D-10 1.30D-07 8.75D-12 7.0 + 9.60D-08 4.51D-12 + Grid integrated density: 7.999999999954 + Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 9 -39.1773187168 -6.33D-12 1.85D-08 1.23D-13 7.6 + 9.93D-09 4.70D-14 + Grid integrated density: 7.999999999954 + Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 10 -39.1773187168 -2.70D-13 1.26D-09 2.01D-15 8.2 + 7.03D-10 1.05D-15 + Grid integrated density: 7.999999999954 + Requested integration accuracy: 0.10E-19 + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 11 -39.1773187168 4.97D-14 9.67D-11 4.86D-18 8.8 + 8.36D-11 4.70D-18 + Grid integrated density: 7.999999999954 + Requested integration accuracy: 0.10E-19 + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 12 -39.1773187168 3.55D-14 4.65D-11 6.09D-19 9.4 + 2.46D-11 2.81D-19 + Grid integrated density: 7.999999999954 + Requested integration accuracy: 0.10E-19 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 13 -39.1773187168 -8.53D-14 2.95D-11 2.64D-19 10.0 + 1.92D-11 1.83D-19 + Grid integrated density: 7.999999999954 + Requested integration accuracy: 0.10E-19 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 14 -39.1773187168 1.42D-14 2.69D-11 2.31D-19 10.6 + 1.55D-11 1.24D-19 + Grid integrated density: 7.999999999954 + Requested integration accuracy: 0.10E-19 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 15 -39.1773187168 7.11D-15 2.74D-11 2.50D-19 11.2 + 1.67D-11 1.44D-19 + Grid integrated density: 7.999999999954 + Requested integration accuracy: 0.10E-19 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 16 -39.1773187168 6.39D-14 3.06D-11 3.17D-19 11.8 + 1.85D-11 1.77D-19 + Grid integrated density: 7.999999999954 + Requested integration accuracy: 0.10E-19 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 17 -39.1773187168 -1.07D-13 3.48D-11 4.13D-19 12.4 + 2.12D-11 2.32D-19 + Grid integrated density: 7.999999999954 + Requested integration accuracy: 0.10E-19 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 18 -39.1773187168 -9.24D-14 3.99D-11 5.42D-19 13.0 + 2.43D-11 3.04D-19 + Grid integrated density: 7.999999999954 + Requested integration accuracy: 0.10E-19 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 19 -39.1773187168 1.21D-13 4.58D-11 7.14D-19 13.6 + 2.79D-11 4.00D-19 + Grid integrated density: 7.999999999954 + Requested integration accuracy: 0.10E-19 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 20 -39.1773187168 -4.97D-14 5.25D-11 9.41D-19 14.2 + 3.20D-11 5.27D-19 + Grid integrated density: 7.999999999954 + Requested integration accuracy: 0.10E-19 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 21 -39.1773187168 6.39D-14 6.03D-11 1.24D-18 14.8 + 3.68D-11 6.94D-19 + Grid integrated density: 7.999999999954 + Requested integration accuracy: 0.10E-19 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 22 -39.1773187168 -4.97D-14 6.92D-11 1.63D-18 15.4 + 4.22D-11 9.15D-19 + Grid integrated density: 7.999999999954 + Requested integration accuracy: 0.10E-19 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 23 -39.1773187168 4.26D-14 7.95D-11 2.15D-18 16.0 + 4.84D-11 1.21D-18 + Grid integrated density: 7.999999999954 + Requested integration accuracy: 0.10E-19 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 24 -39.1773187168 -1.56D-13 9.12D-11 2.84D-18 16.6 + 5.56D-11 1.59D-18 + Grid integrated density: 7.999999999954 + Requested integration accuracy: 0.10E-19 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 25 -39.1773187168 2.20D-13 1.05D-10 3.74D-18 17.2 + 6.38D-11 2.10D-18 + Grid integrated density: 7.999999999954 + Requested integration accuracy: 0.10E-19 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 26 -39.1773187168 -8.53D-14 1.20D-10 4.93D-18 17.8 + 7.33D-11 2.76D-18 + Grid integrated density: 7.999999999954 + Requested integration accuracy: 0.10E-19 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 27 -39.1773187168 1.35D-13 1.38D-10 6.50D-18 18.4 + 8.41D-11 3.64D-18 + Grid integrated density: 7.999999999954 + Requested integration accuracy: 0.10E-19 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 28 -39.1773187168 -2.20D-13 1.58D-10 8.57D-18 19.0 + 9.66D-11 4.80D-18 + Grid integrated density: 7.999999999954 + Requested integration accuracy: 0.10E-19 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 29 -39.1773187168 1.49D-13 1.82D-10 1.13D-17 19.6 + 1.11D-10 6.32D-18 + Grid integrated density: 7.999999999954 + Requested integration accuracy: 0.10E-19 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 30 -39.1773187168 0.00D+00 2.09D-10 1.49D-17 20.2 + 1.27D-10 8.33D-18 + Commencing ZORA Property Calculations ------------------------------------- - - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 -dia1(k,t,iat1,ispin)=( 1, 1, 1, 1)=( 147.47332126, 147.47332126) ppm -dia1(k,t,iat1,ispin)=( 1, 1, 1, 2)=( 116.74168818, 264.21500944) ppm -dia1(k,t,iat1,ispin)=( 1, 2, 1, 1)=( 2.43696097, 2.43696097) ppm -dia1(k,t,iat1,ispin)=( 1, 2, 1, 2)=( 0.25886455, 2.69582552) ppm -dia1(k,t,iat1,ispin)=( 1, 3, 1, 1)=( -1.85525564, -1.85525564) ppm -dia1(k,t,iat1,ispin)=( 1, 3, 1, 2)=( -0.15434699, -2.00960262) ppm -dia1(k,t,iat1,ispin)=( 2, 1, 1, 1)=( 2.43692258, 2.43692258) ppm -dia1(k,t,iat1,ispin)=( 2, 1, 1, 2)=( 0.25887709, 2.69579967) ppm -dia1(k,t,iat1,ispin)=( 2, 2, 1, 1)=( 144.61051137, 144.61051137) ppm -dia1(k,t,iat1,ispin)=( 2, 2, 1, 2)=( 116.41324238, 261.02375375) ppm -dia1(k,t,iat1,ispin)=( 2, 3, 1, 1)=( -0.31530023, -0.31530023) ppm -dia1(k,t,iat1,ispin)=( 2, 3, 1, 2)=( -0.05817599, -0.37347622) ppm -dia1(k,t,iat1,ispin)=( 3, 1, 1, 1)=( -1.85526240, -1.85526240) ppm -dia1(k,t,iat1,ispin)=( 3, 1, 1, 2)=( -0.15434478, -2.00960718) ppm -dia1(k,t,iat1,ispin)=( 3, 2, 1, 1)=( -0.31531442, -0.31531442) ppm -dia1(k,t,iat1,ispin)=( 3, 2, 1, 2)=( -0.05817135, -0.37348577) ppm -dia1(k,t,iat1,ispin)=( 3, 3, 1, 1)=( 141.92090556, 141.92090556) ppm -dia1(k,t,iat1,ispin)=( 3, 3, 1, 2)=( 116.24734931, 258.16825488) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 1, 1, 1)=( -0.97406730, -0.97406730, -0.00743812, -0.00743812) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 1, 1, 2)=( -0.10426717, -1.07833447, 0.06296967, 0.05553155) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 1, 1, 1)=( 0.23403187, 0.23403187, 0.00354869, 0.00354869) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 1, 1, 2)=( 0.63227393, 0.86630580, -0.03004249, -0.02649379) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 1, 1, 1)=( -0.31492429, -0.31492429, -0.02012558, -0.02012558) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 1, 1, 2)=( -0.19908499, -0.51400928, 0.17037935, 0.15025377) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 2, 1, 1)=( 0.23407026, 0.23407026, 0.00354869, 0.00354869) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 2, 1, 2)=( 0.63226139, 0.86633165, -0.03004248, -0.02649379) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 2, 1, 1)=( -1.17123750, -1.17123750, -0.00169306, -0.00169306) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 2, 1, 2)=( -1.00755421, -2.17879171, 0.01433310, 0.01264004) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 2, 1, 1)=( 0.04866117, 0.04866117, 0.00960180, 0.00960180) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 2, 1, 2)=( -0.24477609, -0.19611492, -0.08128704, -0.07168524) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 3, 1, 1)=( -0.31491752, -0.31491752, -0.02012560, -0.02012560) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 3, 1, 2)=( -0.19908720, -0.51400472, 0.17037937, 0.15025377) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 3, 1, 1)=( 0.04867536, 0.04867536, 0.00960183, 0.00960183) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 3, 1, 2)=( -0.24478072, -0.19610536, -0.08128707, -0.07168523) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 3, 1, 1)=( -1.81285334, -1.81285334, -0.05445454, -0.05445454) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 3, 1, 2)=( -0.91417498, -2.72702832, 0.46100174, 0.40654720) ppm - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 -dia1(k,t,iat1,ispin)=( 1, 1, 2, 1)=( 16.13140629, 16.13140629) ppm -dia1(k,t,iat1,ispin)=( 1, 1, 2, 2)=( 10.87552904, 27.00693534) ppm -dia1(k,t,iat1,ispin)=( 1, 2, 2, 1)=( 6.19338505, 6.19338505) ppm -dia1(k,t,iat1,ispin)=( 1, 2, 2, 2)=( 3.91295904, 10.10634409) ppm -dia1(k,t,iat1,ispin)=( 1, 3, 2, 1)=( -1.20271381, -1.20271381) ppm -dia1(k,t,iat1,ispin)=( 1, 3, 2, 2)=( -0.38456511, -1.58727892) ppm -dia1(k,t,iat1,ispin)=( 2, 1, 2, 1)=( 6.13733776, 6.13733776) ppm -dia1(k,t,iat1,ispin)=( 2, 1, 2, 2)=( 3.74816799, 9.88550575) ppm -dia1(k,t,iat1,ispin)=( 2, 2, 2, 1)=( 17.00294378, 17.00294378) ppm -dia1(k,t,iat1,ispin)=( 2, 2, 2, 2)=( 12.66561339, 29.66855718) ppm -dia1(k,t,iat1,ispin)=( 2, 3, 2, 1)=( -1.01976855, -1.01976855) ppm -dia1(k,t,iat1,ispin)=( 2, 3, 2, 2)=( -0.55697668, -1.57674523) ppm -dia1(k,t,iat1,ispin)=( 3, 1, 2, 1)=( -1.21259646, -1.21259646) ppm -dia1(k,t,iat1,ispin)=( 3, 1, 2, 2)=( -0.41362221, -1.62621867) ppm -dia1(k,t,iat1,ispin)=( 3, 2, 2, 1)=( -1.04048280, -1.04048280) ppm -dia1(k,t,iat1,ispin)=( 3, 2, 2, 2)=( -0.61788099, -1.65836379) ppm -dia1(k,t,iat1,ispin)=( 3, 3, 2, 1)=( 10.18704175, 10.18704175) ppm -dia1(k,t,iat1,ispin)=( 3, 3, 2, 2)=( 8.01206552, 18.19910726) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 1, 2, 1)=( 1.55107331, 1.55107331, -0.00306443, -0.00306443) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 1, 2, 2)=( 2.11107802, 3.66215133, 0.00321184, 0.00014741) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 1, 2, 1)=( -1.41318836, -1.41318836, 0.00146202, 0.00146202) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 1, 2, 2)=( -1.76746958, -3.18065794, -0.00153235, -0.00007033) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 1, 2, 1)=( 0.32561754, 0.32561754, -0.00829154, -0.00829154) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 1, 2, 2)=( 0.17972647, 0.50534400, 0.00869041, 0.00039886) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 2, 2, 1)=( -1.76844525, -1.76844525, 0.00146202, 0.00146202) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 2, 2, 2)=( -1.51035310, -3.27879834, -0.00153235, -0.00007033) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 2, 2, 1)=( 1.49038498, 1.49038498, -0.00069752, -0.00069752) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 2, 2, 2)=( 1.29944610, 2.78983108, 0.00073108, 0.00003355) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 2, 2, 1)=( 0.36865571, 0.36865571, 0.00395585, 0.00395585) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 2, 2, 2)=( 0.18065714, 0.54931285, -0.00414614, -0.00019029) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 3, 2, 1)=( 0.26297617, 0.26297617, -0.00829154, -0.00829154) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 3, 2, 2)=( 0.22506304, 0.48803920, 0.00869041, 0.00039886) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 3, 2, 1)=( 0.23735807, 0.23735807, 0.00395585, 0.00395585) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 3, 2, 2)=( 0.27568355, 0.51304162, -0.00414615, -0.00019029) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 3, 2, 1)=( 3.05099362, 3.05099362, -0.02243474, -0.02243474) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 3, 2, 2)=( 3.40605098, 6.45704460, 0.02351395, 0.00107922) ppm - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 -dia1(k,t,iat1,ispin)=( 1, 1, 3, 1)=( 21.33580060, 21.33580060) ppm -dia1(k,t,iat1,ispin)=( 1, 1, 3, 2)=( 14.85582771, 36.19162832) ppm -dia1(k,t,iat1,ispin)=( 1, 2, 3, 1)=( 1.69126492, 1.69126492) ppm -dia1(k,t,iat1,ispin)=( 1, 2, 3, 2)=( 0.34807741, 2.03934233) ppm -dia1(k,t,iat1,ispin)=( 1, 3, 3, 1)=( -3.92024203, -3.92024203) ppm -dia1(k,t,iat1,ispin)=( 1, 3, 3, 2)=( -2.48432775, -6.40456978) ppm -dia1(k,t,iat1,ispin)=( 2, 1, 3, 1)=( 1.74729121, 1.74729121) ppm -dia1(k,t,iat1,ispin)=( 2, 1, 3, 2)=( 0.51286895, 2.26016016) ppm -dia1(k,t,iat1,ispin)=( 2, 2, 3, 1)=( 10.70212909, 10.70212909) ppm -dia1(k,t,iat1,ispin)=( 2, 2, 3, 2)=( 7.84724972, 18.54937881) ppm -dia1(k,t,iat1,ispin)=( 2, 3, 3, 1)=( -0.50817316, -0.50817316) ppm -dia1(k,t,iat1,ispin)=( 2, 3, 3, 2)=( -0.21080922, -0.71898239) ppm -dia1(k,t,iat1,ispin)=( 3, 1, 3, 1)=( -3.91036309, -3.91036309) ppm -dia1(k,t,iat1,ispin)=( 3, 1, 3, 2)=( -2.45527056, -6.36563364) ppm -dia1(k,t,iat1,ispin)=( 3, 2, 3, 1)=( -0.48746668, -0.48746668) ppm -dia1(k,t,iat1,ispin)=( 3, 2, 3, 2)=( -0.14990473, -0.63737142) ppm -dia1(k,t,iat1,ispin)=( 3, 3, 3, 1)=( 11.28102143, 11.28102143) ppm -dia1(k,t,iat1,ispin)=( 3, 3, 3, 2)=( 8.84882319, 20.12984461) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 1, 3, 1)=( 0.28749872, 0.28749872, -0.00239324, -0.00239324) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 1, 3, 2)=( 0.39353316, 0.68103187, 0.00250855, 0.00011532) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 1, 3, 1)=( -0.68925173, -0.68925173, 0.00114180, 0.00114180) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 1, 3, 2)=( -0.04342698, -0.73267871, -0.00119682, -0.00005502) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 1, 3, 1)=( 0.92026166, 0.92026166, -0.00647547, -0.00647547) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 1, 3, 2)=( 1.11849873, 2.03876039, 0.00678748, 0.00031201) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 2, 3, 1)=( -0.33396982, -0.33396982, 0.00114180, 0.00114180) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 2, 3, 2)=( -0.30053990, -0.63450972, -0.00119682, -0.00005502) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 2, 3, 1)=( 3.01966129, 3.01966129, -0.00054475, -0.00054475) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 2, 3, 2)=( 3.37815495, 6.39781624, 0.00057099, 0.00002625) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 2, 3, 1)=( 0.10814946, 0.10814946, 0.00308941, 0.00308941) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 2, 3, 2)=( 0.10006159, 0.20821104, -0.00323827, -0.00014886) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 3, 3, 1)=( 0.98290744, 0.98290744, -0.00647547, -0.00647547) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 3, 3, 2)=( 1.07316279, 2.05607023, 0.00678748, 0.00031201) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 3, 3, 1)=( 0.23945634, 0.23945634, 0.00308941, 0.00308941) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 3, 3, 2)=( 0.00503649, 0.24449284, -0.00323827, -0.00014886) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 3, 3, 1)=( 2.78527771, 2.78527771, -0.01752091, -0.01752091) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 3, 3, 2)=( 3.04487858, 5.83015629, 0.01836514, 0.00084423) ppm - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 + + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 +dia1(k,t,iat1,ispin)=( 1, 1, 1, 1)=( 147.47332764, 147.47332764) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 1, 2)=( 116.74168550, 264.21501313) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 1, 1)=( 2.43696197, 2.43696197) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 1, 2)=( 0.25886445, 2.69582642) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 1, 1)=( -1.85525521, -1.85525521) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 1, 2)=( -0.15434725, -2.00960245) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 1, 1)=( 2.43692360, 2.43692360) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 1, 2)=( 0.25887698, 2.69580058) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 1, 1)=( 144.61051594, 144.61051594) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 1, 2)=( 116.41324002, 261.02375596) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 1, 1)=( -0.31530105, -0.31530105) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 1, 2)=( -0.05817578, -0.37347682) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 1, 1)=( -1.85526197, -1.85526197) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 1, 2)=( -0.15434504, -2.00960701) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 1, 1)=( -0.31531523, -0.31531523) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 1, 2)=( -0.05817115, -0.37348638) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 1, 1)=( 141.92091232, 141.92091232) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 1, 2)=( 116.24734611, 258.16825844) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 1, 1)=( -0.97406574, -0.97406574, -0.00743803, -0.00743803) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 1, 2)=( -0.10426677, -1.07833251, 0.06296970, 0.05553167) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 1, 1)=( 0.23403240, 0.23403240, 0.00354865, 0.00354865) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 1, 2)=( 0.63227401, 0.86630642, -0.03004250, -0.02649385) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 1, 1)=( -0.31492396, -0.31492396, -0.02012532, -0.02012532) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 1, 2)=( -0.19908490, -0.51400885, 0.17037943, 0.15025411) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 1, 1)=( 0.23407078, 0.23407078, 0.00354864, 0.00354864) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 1, 2)=( 0.63226148, 0.86633226, -0.03004249, -0.02649385) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 1, 1)=( -1.17123693, -1.17123693, -0.00169304, -0.00169304) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 1, 2)=( -1.00755400, -2.17879093, 0.01433311, 0.01264007) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 1, 1)=( 0.04866069, 0.04866069, 0.00960168, 0.00960168) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 1, 2)=( -0.24477619, -0.19611550, -0.08128708, -0.07168540) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 1, 1)=( -0.31491719, -0.31491719, -0.02012534, -0.02012534) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 1, 2)=( -0.19908711, -0.51400430, 0.17037945, 0.15025411) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 1, 1)=( 0.04867487, 0.04867487, 0.00960171, 0.00960171) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 1, 2)=( -0.24478082, -0.19610595, -0.08128711, -0.07168540) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 1, 1)=( -1.81285135, -1.81285135, -0.05445384, -0.05445384) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 1, 2)=( -0.91417441, -2.72702576, 0.46100195, 0.40654812) ppm + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 +dia1(k,t,iat1,ispin)=( 1, 1, 2, 1)=( 16.13140339, 16.13140339) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 2, 2)=( 10.87553102, 27.00693441) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 2, 1)=( 6.19338808, 6.19338808) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 2, 2)=( 3.91295672, 10.10634481) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 2, 1)=( -1.20271346, -1.20271346) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 2, 2)=( -0.38456534, -1.58727881) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 2, 1)=( 6.13733777, 6.13733777) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 2, 2)=( 3.74816849, 9.88550625) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 2, 1)=( 17.00294191, 17.00294191) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 2, 2)=( 12.66561472, 29.66855663) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 2, 1)=( -1.01976829, -1.01976829) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 2, 2)=( -0.55697706, -1.57674535) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 2, 1)=( -1.21259665, -1.21259665) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 2, 2)=( -0.41362195, -1.62621860) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 2, 1)=( -1.04048365, -1.04048365) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 2, 2)=( -0.61788033, -1.65836398) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 2, 1)=( 10.18703826, 10.18703826) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 2, 2)=( 8.01206797, 18.19910623) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 2, 1)=( 1.55107375, 1.55107375, -0.00306442, -0.00306442) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 2, 2)=( 2.11107845, 3.66215220, 0.00321185, 0.00014742) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 2, 1)=( -1.41318848, -1.41318848, 0.00146202, 0.00146202) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 2, 2)=( -1.76746993, -3.18065841, -0.00153236, -0.00007034) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 2, 1)=( 0.32561744, 0.32561744, -0.00829152, -0.00829152) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 2, 2)=( 0.17972639, 0.50534383, 0.00869041, 0.00039889) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 2, 1)=( -1.76844500, -1.76844500, 0.00146202, 0.00146202) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 2, 2)=( -1.51035299, -3.27879799, -0.00153235, -0.00007034) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 2, 1)=( 1.49038483, 1.49038483, -0.00069752, -0.00069752) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 2, 2)=( 1.29944607, 2.78983090, 0.00073108, 0.00003356) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 2, 1)=( 0.36865555, 0.36865555, 0.00395584, 0.00395584) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 2, 2)=( 0.18065703, 0.54931257, -0.00414615, -0.00019031) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 2, 1)=( 0.26297613, 0.26297613, -0.00829152, -0.00829152) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 2, 2)=( 0.22506304, 0.48803917, 0.00869041, 0.00039889) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 2, 1)=( 0.23735805, 0.23735805, 0.00395584, 0.00395584) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 2, 2)=( 0.27568361, 0.51304165, -0.00414615, -0.00019031) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 2, 1)=( 3.05099386, 3.05099386, -0.02243468, -0.02243468) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 2, 2)=( 3.40605139, 6.45704525, 0.02351398, 0.00107930) ppm + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 +dia1(k,t,iat1,ispin)=( 1, 1, 3, 1)=( 21.33579946, 21.33579946) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 3, 2)=( 14.85582858, 36.19162804) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 3, 1)=( 1.69126337, 1.69126337) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 3, 2)=( 0.34807883, 2.03934221) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 3, 1)=( -3.92024316, -3.92024316) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 3, 2)=( -2.48432693, -6.40457009) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 3, 1)=( 1.74729271, 1.74729271) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 3, 2)=( 0.51286756, 2.26016028) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 3, 1)=( 10.70212498, 10.70212498) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 3, 2)=( 7.84725234, 18.54937732) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 3, 1)=( -0.50817384, -0.50817384) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 3, 2)=( -0.21080867, -0.71898251) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 3, 1)=( -3.91036367, -3.91036367) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 3, 2)=( -2.45527023, -6.36563390) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 3, 1)=( -0.48746623, -0.48746623) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 3, 2)=( -0.14990522, -0.63737145) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 3, 1)=( 11.28101827, 11.28101827) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 3, 2)=( 8.84882540, 20.12984367) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 3, 1)=( 0.28749889, 0.28749889, -0.00239323, -0.00239323) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 3, 2)=( 0.39353324, 0.68103213, 0.00250856, 0.00011532) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 3, 1)=( -0.68925124, -0.68925124, 0.00114180, 0.00114180) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 3, 2)=( -0.04342658, -0.73267781, -0.00119682, -0.00005502) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 3, 1)=( 0.92026176, 0.92026176, -0.00647545, -0.00647545) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 3, 2)=( 1.11849891, 2.03876068, 0.00678749, 0.00031204) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 3, 1)=( -0.33396970, -0.33396970, 0.00114180, 0.00114180) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 3, 2)=( -0.30053995, -0.63450965, -0.00119682, -0.00005502) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 3, 1)=( 3.01966147, 3.01966147, -0.00054475, -0.00054475) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 3, 2)=( 3.37815534, 6.39781680, 0.00057100, 0.00002625) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 3, 1)=( 0.10814941, 0.10814941, 0.00308940, 0.00308940) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 3, 2)=( 0.10006161, 0.20821101, -0.00323827, -0.00014887) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 3, 1)=( 0.98290748, 0.98290748, -0.00647545, -0.00647545) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 3, 2)=( 1.07316289, 2.05607037, 0.00678749, 0.00031204) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 3, 1)=( 0.23945615, 0.23945615, 0.00308940, 0.00308940) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 3, 2)=( 0.00503634, 0.24449250, -0.00323828, -0.00014887) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 3, 1)=( 2.78527788, 2.78527788, -0.01752087, -0.01752087) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 3, 2)=( 3.04487891, 5.83015679, 0.01836516, 0.00084429) ppm + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 Wrote ZORA NMR data to ./ch2_props4_bp.zora_nmrcs In get_NMRHFine_ZORA:: zora:Knucl= F dft_zora_Hypefine: ofinite= F - nat_slc= 3 + nat_slc= 3 In dft_zora_Hyperfine:: atomnr( 1)= 1 In dft_zora_Hyperfine:: atomnr( 2)= 2 In dft_zora_Hyperfine:: atomnr( 3)= 3 CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 1,F, 12.00000000, 680775029.28673279) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 -gFCSD( 1, 1, 1)= 2.17326354 -gFCSD( 1, 1, 2)= -0.62877073 -gFCSD( 1, 1, 3)= 0.39755793 -gFCSD( 1, 2, 1)= -0.62877073 -gFCSD( 1, 2, 2)= 2.95806048 -gFCSD( 1, 2, 3)= 0.12819736 -gFCSD( 1, 3, 1)= 0.39755793 -gFCSD( 1, 3, 2)= 0.12819736 -gFCSD( 1, 3, 3)= 3.42460698 + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 +gFCSD( 1, 1, 1)= 2.17326483 +gFCSD( 1, 1, 2)= -0.62877101 +gFCSD( 1, 1, 3)= 0.39755791 +gFCSD( 1, 2, 1)= -0.62877101 +gFCSD( 1, 2, 2)= 2.95806222 +gFCSD( 1, 2, 3)= 0.12819753 +gFCSD( 1, 3, 1)= 0.39755791 +gFCSD( 1, 3, 2)= 0.12819753 +gFCSD( 1, 3, 3)= 3.42460839 CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 2,F, 1.00782500, 2118265472.55233526) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 -gFCSD( 2, 1, 1)= -0.04569495 -gFCSD( 2, 1, 2)= 0.11347925 -gFCSD( 2, 1, 3)= -0.01135593 -gFCSD( 2, 2, 1)= 0.11347765 -gFCSD( 2, 2, 2)= -0.01959193 -gFCSD( 2, 2, 3)= -0.02237273 -gFCSD( 2, 3, 1)= -0.01135622 -gFCSD( 2, 3, 2)= -0.02237332 -gFCSD( 2, 3, 3)= -0.13030937 + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 +gFCSD( 2, 1, 1)= -0.04569544 +gFCSD( 2, 1, 2)= 0.11347935 +gFCSD( 2, 1, 3)= -0.01135600 +gFCSD( 2, 2, 1)= 0.11347775 +gFCSD( 2, 2, 2)= -0.01959268 +gFCSD( 2, 2, 3)= -0.02237277 +gFCSD( 2, 3, 1)= -0.01135628 +gFCSD( 2, 3, 2)= -0.02237336 +gFCSD( 2, 3, 3)= -0.13031006 CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 3,F, 1.00782500, 2118265472.55233526) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 -gFCSD( 3, 1, 1)= 0.05848558 -gFCSD( 3, 1, 2)= 0.02449069 -gFCSD( 3, 1, 3)= -0.06554983 -gFCSD( 3, 2, 1)= 0.02449229 -gFCSD( 3, 2, 2)= -0.14568390 -gFCSD( 3, 2, 3)= -0.01171884 -gFCSD( 3, 3, 1)= -0.06554955 -gFCSD( 3, 3, 2)= -0.01171825 -gFCSD( 3, 3, 3)= -0.10839950 - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 +gFCSD( 3, 1, 1)= 0.05848501 +gFCSD( 3, 1, 2)= 0.02449085 +gFCSD( 3, 1, 3)= -0.06554985 +gFCSD( 3, 2, 1)= 0.02449245 +gFCSD( 3, 2, 2)= -0.14568457 +gFCSD( 3, 2, 3)= -0.01171889 +gFCSD( 3, 3, 1)= -0.06554957 +gFCSD( 3, 3, 2)= -0.01171830 +gFCSD( 3, 3, 3)= -0.10840022 + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 Wrote ZORA NMR data to ./ch2_props4_bp.zora_nmrhyp -(nogshift,skip_gshiftAOev,done_Fji)=( 0, F, T) +(nogshift,skip_gshiftAOev,done_Fji)=( 0,F,T) In dft_zora_EPR:: slc_spinpolAO= 0 WARNING: SLC A-B contrib In dft_zora_EPR:: zora:Knucl= F - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 1)=( 0.00027732, -0.00010772, 0.00016960, -0.00163960, -0.00147000, -0.01274028, -0.01421028) + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 1)=( 0.00027732, -0.00010772, 0.00016960, -0.00163959, -0.00146999, -0.01274028, -0.01421028) (q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 2)=( 0.00051407, 0.00005139, 0.00056546, -0.00135718, -0.00079172, 0.00328411, 0.00249239) (q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 3)=( 0.00014240, -0.00029147, -0.00014907, 0.00000832, -0.00014075, -0.00260583, -0.00274657) (q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 1)=( 0.00051405, 0.00005139, 0.00056544, -0.00135722, -0.00079178, 0.00328419, 0.00249241) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 2)=( -0.00063023, -0.00002452, -0.00065475, 0.00053778, -0.00011697, -0.01653821, -0.01665518) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 3)=( -0.00037470, 0.00013906, -0.00023564, 0.00076740, 0.00053175, -0.00036396, 0.00016779) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 2)=( -0.00063023, -0.00002452, -0.00065475, 0.00053778, -0.00011697, -0.01653822, -0.01665519) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 3)=( -0.00037470, 0.00013906, -0.00023564, 0.00076740, 0.00053175, -0.00036397, 0.00016779) (q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 1)=( 0.00014240, -0.00029147, -0.00014907, 0.00000831, -0.00014076, -0.00260581, -0.00274657) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 2)=( -0.00037471, 0.00013906, -0.00023565, 0.00076738, 0.00053173, -0.00036393, 0.00016779) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 2)=( -0.00037471, 0.00013906, -0.00023565, 0.00076738, 0.00053173, -0.00036394, 0.00016779) (q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 3)=( 0.00029866, -0.00078864, -0.00048998, -0.00083734, -0.00132732, -0.02045890, -0.02178622) Wrote ZORA NMR data to ./ch2_props4_bp.zora_nmrgshift @@ -626,155 +744,155 @@ In dft_zora_EPR:: slc_spinpolAO= 0 Wrote ZORA NMR data to ./ch2_props4_bp.zora_nmrgshift_AB - ==> nlist= 3 + ==> nlist= 3 xyz_EFG( 1)=( -0.01113326, 0.08921179, 0.01984515) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 -zora-efg( 4, 1, 1, 1, 1)=( -0.17402426, -0.17402426) -zora-efg( 4, 1, 1, 2, 1)=( 0.50509963, 0.33107537) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 -zora-efg( 4, 1, 2, 1, 2)=( -0.00688251, -0.00688251) -zora-efg( 4, 1, 2, 2, 2)=( -0.11302981, -0.11991232) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 -zora-efg( 4, 1, 3, 1, 3)=( 0.18090677, 0.18090677) -zora-efg( 4, 1, 3, 2, 3)=( -0.39206982, -0.21116305) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 -zora-efg( 4, 1, 4, 1, 4)=( -0.14671221, -0.14671221) -zora-efg( 4, 1, 4, 2, 4)=( 0.48243861, 0.33572640) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 -zora-efg( 4, 1, 5, 1, 5)=( 0.12093731, 0.12093731) -zora-efg( 4, 1, 5, 2, 5)=( -0.27686122, -0.15592391) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 -zora-efg( 4, 1, 6, 1, 6)=( 0.01365361, 0.01365361) -zora-efg( 4, 1, 6, 2, 6)=( -0.11462109, -0.10096748) + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 +zora-efg( 4, 1, 1, 1, 1)=( -0.17402440, -0.17402440) +zora-efg( 4, 1, 1, 2, 1)=( 0.50509969, 0.33107529) + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 +zora-efg( 4, 1, 2, 1, 2)=( -0.00688235, -0.00688235) +zora-efg( 4, 1, 2, 2, 2)=( -0.11302992, -0.11991227) + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 +zora-efg( 4, 1, 3, 1, 3)=( 0.18090675, 0.18090675) +zora-efg( 4, 1, 3, 2, 3)=( -0.39206977, -0.21116302) + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 +zora-efg( 4, 1, 4, 1, 4)=( -0.14671240, -0.14671240) +zora-efg( 4, 1, 4, 2, 4)=( 0.48243870, 0.33572630) + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 +zora-efg( 4, 1, 5, 1, 5)=( 0.12093732, 0.12093732) +zora-efg( 4, 1, 5, 2, 5)=( -0.27686119, -0.15592388) + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 +zora-efg( 4, 1, 6, 1, 6)=( 0.01365371, 0.01365371) +zora-efg( 4, 1, 6, 2, 6)=( -0.11462115, -0.10096744) xyz_EFG( 2)=( 1.31962754, 1.63258778, -0.19984535) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 -zora-efg( 4, 2, 1, 1, 7)=( 0.08881726, 0.08881726) -zora-efg( 4, 2, 1, 2, 7)=( 0.06931162, 0.15812889) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 -zora-efg( 4, 2, 2, 1, 8)=( 0.20927878, 0.20927878) -zora-efg( 4, 2, 2, 2, 8)=( 0.16367035, 0.37294913) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 -zora-efg( 4, 2, 3, 1, 9)=( -0.29809604, -0.29809604) -zora-efg( 4, 2, 3, 2, 9)=( -0.23298197, -0.53107801) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 -zora-efg( 4, 2, 4, 1, 10)=( 0.46331419, 0.46331419) -zora-efg( 4, 2, 4, 2, 10)=( 0.34982910, 0.81314329) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 -zora-efg( 4, 2, 5, 1, 11)=( -0.06496073, -0.06496073) -zora-efg( 4, 2, 5, 2, 11)=( -0.05360387, -0.11856460) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 -zora-efg( 4, 2, 6, 1, 12)=( -0.08002486, -0.08002486) -zora-efg( 4, 2, 6, 2, 12)=( -0.05765027, -0.13767513) + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 +zora-efg( 4, 2, 1, 1, 7)=( 0.08881734, 0.08881734) +zora-efg( 4, 2, 1, 2, 7)=( 0.06931155, 0.15812889) + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 +zora-efg( 4, 2, 2, 1, 8)=( 0.20927873, 0.20927873) +zora-efg( 4, 2, 2, 2, 8)=( 0.16367041, 0.37294914) + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 +zora-efg( 4, 2, 3, 1, 9)=( -0.29809607, -0.29809607) +zora-efg( 4, 2, 3, 2, 9)=( -0.23298196, -0.53107803) + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 +zora-efg( 4, 2, 4, 1, 10)=( 0.46331425, 0.46331425) +zora-efg( 4, 2, 4, 2, 10)=( 0.34982907, 0.81314332) + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 +zora-efg( 4, 2, 5, 1, 11)=( -0.06496077, -0.06496077) +zora-efg( 4, 2, 5, 2, 11)=( -0.05360384, -0.11856460) + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 +zora-efg( 4, 2, 6, 1, 12)=( -0.08002488, -0.08002488) +zora-efg( 4, 2, 6, 2, 12)=( -0.05765025, -0.13767513) xyz_EFG( 3)=( -1.93544145, -0.12075430, 0.69401801) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 -zora-efg( 4, 3, 1, 1, 13)=( 0.51586241, 0.51586241) -zora-efg( 4, 3, 1, 2, 13)=( 0.39217057, 0.90803297) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 -zora-efg( 4, 3, 2, 1, 14)=( -0.30759147, -0.30759147) -zora-efg( 4, 3, 2, 2, 14)=( -0.22710222, -0.53469368) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 -zora-efg( 4, 3, 3, 1, 15)=( -0.20827094, -0.20827094) -zora-efg( 4, 3, 3, 2, 15)=( -0.16506835, -0.37333929) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 -zora-efg( 4, 3, 4, 1, 16)=( 0.09853662, 0.09853662) -zora-efg( 4, 3, 4, 2, 16)=( 0.07404289, 0.17257952) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 -zora-efg( 4, 3, 5, 1, 17)=( -0.28710135, -0.28710135) -zora-efg( 4, 3, 5, 2, 17)=( -0.22154820, -0.50864955) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 -zora-efg( 4, 3, 6, 1, 18)=( -0.03635098, -0.03635098) -zora-efg( 4, 3, 6, 2, 18)=( -0.02463140, -0.06098238) + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 +zora-efg( 4, 3, 1, 1, 13)=( 0.51586246, 0.51586246) +zora-efg( 4, 3, 1, 2, 13)=( 0.39217054, 0.90803300) + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 +zora-efg( 4, 3, 2, 1, 14)=( -0.30759148, -0.30759148) +zora-efg( 4, 3, 2, 2, 14)=( -0.22710222, -0.53469370) + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 +zora-efg( 4, 3, 3, 1, 15)=( -0.20827098, -0.20827098) +zora-efg( 4, 3, 3, 2, 15)=( -0.16506832, -0.37333930) + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 +zora-efg( 4, 3, 4, 1, 16)=( 0.09853670, 0.09853670) +zora-efg( 4, 3, 4, 2, 16)=( 0.07404282, 0.17257952) + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 +zora-efg( 4, 3, 5, 1, 17)=( -0.28710138, -0.28710138) +zora-efg( 4, 3, 5, 2, 17)=( -0.22154820, -0.50864957) + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 +zora-efg( 4, 3, 6, 1, 18)=( -0.03635100, -0.03635100) +zora-efg( 4, 3, 6, 2, 18)=( -0.02463137, -0.06098238) xyz_EFG( 1)=( -0.01113326, 0.08921179, 0.01984515) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 zora-efg( 3, 1, 1, 1, 19)=( 0.00004142, 0.00004142) zora-efg( 3, 1, 1, 2, 19)=( -0.00003578, 0.00000564) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 zora-efg( 3, 1, 2, 1, 20)=( -0.00000180, -0.00000180) zora-efg( 3, 1, 2, 2, 20)=( 0.00001070, 0.00000890) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 zora-efg( 3, 1, 3, 1, 21)=( -0.00003962, -0.00003962) zora-efg( 3, 1, 3, 2, 21)=( 0.00002508, -0.00001454) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 zora-efg( 3, 1, 4, 1, 22)=( 0.00003638, 0.00003638) zora-efg( 3, 1, 4, 2, 22)=( -0.00003532, 0.00000106) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 zora-efg( 3, 1, 5, 1, 23)=( -0.00002687, -0.00002687) zora-efg( 3, 1, 5, 2, 23)=( 0.00001811, -0.00000876) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 zora-efg( 3, 1, 6, 1, 24)=( -0.00000519, -0.00000519) zora-efg( 3, 1, 6, 2, 24)=( 0.00000964, 0.00000445) xyz_EFG( 2)=( 1.31962754, 1.63258778, -0.19984535) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 zora-efg( 3, 2, 1, 1, 25)=( 0.00001474, 0.00001474) zora-efg( 3, 2, 1, 2, 25)=( 0.00001434, 0.00002907) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 zora-efg( 3, 2, 2, 1, 26)=( 0.00004082, 0.00004082) zora-efg( 3, 2, 2, 2, 26)=( 0.00003554, 0.00007636) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 zora-efg( 3, 2, 3, 1, 27)=( -0.00005555, -0.00005555) zora-efg( 3, 2, 3, 2, 27)=( -0.00004988, -0.00010543) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 zora-efg( 3, 2, 4, 1, 28)=( 0.00008423, 0.00008423) zora-efg( 3, 2, 4, 2, 28)=( 0.00007582, 0.00016005) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 zora-efg( 3, 2, 5, 1, 29)=( -0.00001185, -0.00001185) zora-efg( 3, 2, 5, 2, 29)=( -0.00001105, -0.00002290) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 zora-efg( 3, 2, 6, 1, 30)=( -0.00001379, -0.00001379) zora-efg( 3, 2, 6, 2, 30)=( -0.00001263, -0.00002643) xyz_EFG( 3)=( -1.93544145, -0.12075430, 0.69401801) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 zora-efg( 3, 3, 1, 1, 31)=( 0.00009451, 0.00009451) zora-efg( 3, 3, 1, 2, 31)=( 0.00008487, 0.00017938) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 zora-efg( 3, 3, 2, 1, 32)=( -0.00005574, -0.00005574) zora-efg( 3, 3, 2, 2, 32)=( -0.00004983, -0.00010556) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 zora-efg( 3, 3, 3, 1, 33)=( -0.00003877, -0.00003877) zora-efg( 3, 3, 3, 2, 33)=( -0.00003504, -0.00007381) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 zora-efg( 3, 3, 4, 1, 34)=( 0.00001608, 0.00001608) zora-efg( 3, 3, 4, 2, 34)=( 0.00001558, 0.00003165) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 zora-efg( 3, 3, 5, 1, 35)=( -0.00005334, -0.00005334) zora-efg( 3, 3, 5, 2, 35)=( -0.00004774, -0.00010108) - Warning: integrated density 0.800000000226E+01 - deviates from requested relative accuracy 0.10E-19 + Grid integrated density: 8.000000002267 + Requested integration accuracy: 0.10E-19 zora-efg( 3, 3, 6, 1, 36)=( -0.00000563, -0.00000563) zora-efg( 3, 3, 6, 2, 36)=( -0.00000542, -0.00001105) @@ -782,36 +900,36 @@ zora-efg( 3, 3, 6, 2, 36)=( -0.00000542, -0.00001105) - Total DFT energy = -39.177318716777 - One electron energy = -63.920927226430 - Coulomb energy = 24.709003684766 - Exchange-Corr. energy = -6.082732827818 + Total DFT energy = -39.177318716812 + One electron energy = -63.920923857705 + Coulomb energy = 24.708999714803 + Exchange-Corr. energy = -6.082732226615 Nuclear repulsion energy = 6.117337652705 - Scaling correction = 0.008526237774 + Scaling correction = 0.008526237785 - Numeric. integr. density = 7.999999999961 + Numeric. integr. density = 7.999999999954 + + Total iterative time = 88.0s - Total iterative time = 49.3s - DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-9.948333D+00 MO Center= -5.9D-03, 4.7D-02, 1.0D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565788 1 C s 2 0.455976 1 C s - - Vector 2 Occ=1.000000D+00 E=-6.135652D-01 + + Vector 2 Occ=1.000000D+00 E=-6.135653D-01 MO Center= -7.4D-02, 2.0D-01, 6.2D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.507918 1 C s 10 0.364956 1 C s 2 -0.179594 1 C s - + Vector 3 Occ=1.000000D+00 E=-4.135261D-01 MO Center= -8.3D-02, 2.2D-01, 7.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -819,8 +937,8 @@ zora-efg( 3, 3, 6, 2, 36)=( -0.00000542, -0.00001105) 7 0.277217 1 C px 21 0.190319 2 H s 24 -0.190328 3 H s 3 0.181612 1 C px 20 0.153684 2 H s 23 -0.153687 3 H s - - Vector 4 Occ=1.000000D+00 E=-2.368504D-01 + + Vector 4 Occ=1.000000D+00 E=-2.368505D-01 MO Center= 6.4D-02, -1.1D-01, -4.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -828,32 +946,32 @@ zora-efg( 3, 3, 6, 2, 36)=( -0.00000542, -0.00001105) 10 -0.272255 1 C s 4 0.230118 1 C py 6 -0.165256 1 C s 11 -0.161986 1 C px 7 -0.155163 1 C px - - Vector 5 Occ=1.000000D+00 E=-2.058843D-01 + + Vector 5 Occ=1.000000D+00 E=-2.058844D-01 MO Center= -7.7D-03, 5.1D-02, 1.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.457743 1 C pz 9 0.397339 1 C pz 5 0.261014 1 C pz 11 0.169175 1 C px - - Vector 6 Occ=0.000000D+00 E= 3.771729D-02 + + Vector 6 Occ=0.000000D+00 E= 3.771723D-02 MO Center= -1.8D-01, 4.5D-01, 1.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.658718 1 C s 22 -1.155287 2 H s - 25 -1.155430 3 H s 12 0.366831 1 C py + 10 1.658718 1 C s 22 -1.155286 2 H s + 25 -1.155430 3 H s 12 0.366830 1 C py 6 0.289162 1 C s 11 -0.163337 1 C px 21 -0.163583 2 H s 24 -0.163607 3 H s - + Vector 7 Occ=0.000000D+00 E= 1.001822D-01 MO Center= -2.6D-01, 6.1D-01, 2.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.678821 2 H s 25 -1.678561 3 H s - 11 -0.964044 1 C px 12 -0.519313 1 C py + 11 -0.964044 1 C px 12 -0.519312 1 C py 13 0.264727 1 C pz 7 -0.227155 1 C px 3 -0.152957 1 C px - + Vector 8 Occ=0.000000D+00 E= 2.318720D-01 MO Center= -2.7D-01, 6.4D-01, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -862,8 +980,8 @@ zora-efg( 3, 3, 6, 2, 36)=( -0.00000542, -0.00001105) 10 -0.957264 1 C s 12 -0.472420 1 C py 22 -0.441731 2 H s 25 -0.441984 3 H s 11 0.210211 1 C px 13 -0.160991 1 C pz - - Vector 9 Occ=0.000000D+00 E= 3.313417D-01 + + Vector 9 Occ=0.000000D+00 E= 3.313416D-01 MO Center= 1.4D-01, -2.9D-01, -1.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -871,17 +989,17 @@ zora-efg( 3, 3, 6, 2, 36)=( -0.00000542, -0.00001105) 24 1.264327 3 H s 12 0.923059 1 C py 13 -0.470463 1 C pz 22 -0.172473 2 H s 25 0.172342 3 H s - + Vector 10 Occ=0.000000D+00 E= 3.607847D-01 MO Center= 1.8D-01, -3.7D-01, -1.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.944971 1 C py 8 -0.733490 1 C py - 10 -0.509092 1 C s 11 -0.420768 1 C px - 6 0.343370 1 C s 7 0.326449 1 C px + 10 -0.509091 1 C s 11 -0.420769 1 C px + 6 0.343369 1 C s 7 0.326449 1 C px 13 0.322134 1 C pz 9 -0.249985 1 C pz 4 -0.219348 1 C py - + Vector 11 Occ=0.000000D+00 E= 3.609105D-01 MO Center= -5.9D-03, 4.7D-02, 1.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -889,18 +1007,18 @@ zora-efg( 3, 3, 6, 2, 36)=( -0.00000542, -0.00001105) 13 1.075301 1 C pz 9 -0.797421 1 C pz 11 0.397415 1 C px 7 -0.294715 1 C px 5 -0.240147 1 C pz 12 -0.189605 1 C py - + Vector 12 Occ=0.000000D+00 E= 5.434468D-01 MO Center= -1.0D-01, 2.6D-01, 8.4D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.736305 1 C px 22 -1.703117 2 H s + 11 1.736304 1 C px 22 -1.703117 2 H s 25 1.704559 3 H s 12 0.934869 1 C py 7 -0.908128 1 C px 8 -0.489008 1 C py - 13 -0.476870 1 C pz 21 0.429329 2 H s + 13 -0.476870 1 C pz 21 0.429330 2 H s 24 -0.429440 3 H s 9 0.249405 1 C pz - - Vector 13 Occ=0.000000D+00 E= 5.569232D-01 + + Vector 13 Occ=0.000000D+00 E= 5.569231D-01 MO Center= -1.7D-01, 4.2D-01, 1.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -908,64 +1026,64 @@ zora-efg( 3, 3, 6, 2, 36)=( -0.00000542, -0.00001105) 22 -1.367322 2 H s 25 -1.365352 3 H s 12 0.585677 1 C py 19 -0.283481 1 C dzz 17 -0.276271 1 C dyy 14 -0.269203 1 C dxx - 11 -0.259495 1 C px 8 -0.253570 1 C py - + 11 -0.259494 1 C px 8 -0.253570 1 C py + Vector 14 Occ=0.000000D+00 E= 1.175687D+00 MO Center= -5.9D-03, 4.7D-02, 1.1D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.232420 1 C dxz 18 0.805319 1 C dyz 14 0.506931 1 C dxx 19 -0.376642 1 C dzz - + Vector 15 Occ=0.000000D+00 E= 1.205399D+00 MO Center= -5.2D-03, 4.6D-02, 9.9D-03, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.762176 1 C dyz 15 -0.720812 1 C dxy - 17 0.658955 1 C dyy 16 -0.609697 1 C dxz - 19 -0.567019 1 C dzz - - + 18 -0.762176 1 C dyz 15 0.720813 1 C dxy + 17 -0.658955 1 C dyy 16 0.609697 1 C dxz + 19 0.567019 1 C dzz + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-9.920880D+00 MO Center= -5.9D-03, 4.7D-02, 1.1D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.567120 1 C s 2 0.456695 1 C s - - Vector 2 Occ=1.000000D+00 E=-5.506307D-01 + + Vector 2 Occ=1.000000D+00 E=-5.506308D-01 MO Center= -1.0D-01, 2.6D-01, 8.4D-02, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.443709 1 C s 10 0.308260 1 C s + 6 0.443709 1 C s 10 0.308259 1 C s 2 -0.162318 1 C s - - Vector 3 Occ=1.000000D+00 E=-3.945737D-01 + + Vector 3 Occ=1.000000D+00 E=-3.945738D-01 MO Center= -9.3D-02, 2.4D-01, 7.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.255498 1 C px 21 0.214423 2 H s 24 -0.214439 3 H s 3 0.173085 1 C px 20 0.160853 2 H s 23 -0.160860 3 H s - + Vector 4 Occ=0.000000D+00 E=-1.100760D-01 MO Center= 9.3D-02, -1.8D-01, -6.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.441369 1 C py 10 -0.388413 1 C s + 12 0.441368 1 C py 10 -0.388414 1 C s 8 0.269613 1 C py 4 0.205744 1 C py - 11 -0.196433 1 C px 6 -0.168023 1 C s + 11 -0.196432 1 C px 6 -0.168024 1 C s 13 0.150424 1 C pz - + Vector 5 Occ=0.000000D+00 E=-8.574691D-02 MO Center= -1.3D-02, 6.3D-02, 1.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.556198 1 C pz 9 0.320994 1 C pz 5 0.237088 1 C pz 11 0.205563 1 C px - + Vector 6 Occ=0.000000D+00 E= 5.671656D-02 MO Center= -1.9D-01, 4.6D-01, 1.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -973,15 +1091,15 @@ zora-efg( 3, 3, 6, 2, 36)=( -0.00000542, -0.00001105) 10 1.789884 1 C s 22 -1.219964 2 H s 25 -1.220107 3 H s 12 0.379759 1 C py 6 0.240478 1 C s 11 -0.169089 1 C px - + Vector 7 Occ=0.000000D+00 E= 1.105480D-01 MO Center= -2.6D-01, 6.2D-01, 2.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.716332 2 H s 25 -1.716080 3 H s + 22 1.716331 2 H s 25 -1.716080 3 H s 11 -0.957619 1 C px 12 -0.515850 1 C py 13 0.262963 1 C pz 7 -0.207689 1 C px - + Vector 8 Occ=0.000000D+00 E= 2.629599D-01 MO Center= -2.7D-01, 6.4D-01, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -990,16 +1108,16 @@ zora-efg( 3, 3, 6, 2, 36)=( -0.00000542, -0.00001105) 10 -0.934244 1 C s 12 -0.467642 1 C py 22 -0.438655 2 H s 25 -0.438881 3 H s 11 0.208117 1 C px 13 -0.159375 1 C pz - + Vector 9 Occ=0.000000D+00 E= 3.628866D-01 MO Center= 1.5D-01, -3.0D-01, -1.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.762883 1 C px 21 -1.276045 2 H s + 11 1.762882 1 C px 21 -1.276045 2 H s 24 1.275889 3 H s 12 0.949697 1 C py - 13 -0.484078 1 C pz 22 -0.234077 2 H s + 13 -0.484078 1 C pz 22 -0.234076 2 H s 25 0.233962 3 H s - + Vector 10 Occ=0.000000D+00 E= 4.512173D-01 MO Center= -6.5D-03, 4.9D-02, 1.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1007,7 +1125,7 @@ zora-efg( 3, 3, 6, 2, 36)=( -0.00000542, -0.00001105) 13 1.034840 1 C pz 9 -0.848289 1 C pz 11 0.382461 1 C px 7 -0.313515 1 C px 5 -0.247767 1 C pz 12 -0.182470 1 C py - + Vector 11 Occ=0.000000D+00 E= 4.537898D-01 MO Center= 1.4D-01, -2.9D-01, -1.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1016,35 +1134,35 @@ zora-efg( 3, 3, 6, 2, 36)=( -0.00000542, -0.00001105) 11 -0.429909 1 C px 7 0.353533 1 C px 13 0.329168 1 C pz 9 -0.270720 1 C pz 4 -0.230640 1 C py 6 0.208319 1 C s - 22 -0.181249 2 H s 25 -0.181308 3 H s - - Vector 12 Occ=0.000000D+00 E= 5.683802D-01 + 22 -0.181248 2 H s 25 -0.181307 3 H s + + Vector 12 Occ=0.000000D+00 E= 5.683801D-01 MO Center= -9.7D-02, 2.5D-01, 8.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.698988 1 C px 22 -1.660953 2 H s + 11 1.698989 1 C px 22 -1.660954 2 H s 25 1.661375 3 H s 7 -0.927833 1 C px - 12 0.915057 1 C py 8 -0.499757 1 C py + 12 0.915058 1 C py 8 -0.499757 1 C py 13 -0.466571 1 C pz 21 0.448025 2 H s 24 -0.447992 3 H s 9 0.254792 1 C pz - + Vector 13 Occ=0.000000D+00 E= 6.061370D-01 MO Center= -1.4D-01, 3.6D-01, 1.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.749462 1 C s 6 -1.639525 1 C s 22 -1.306088 2 H s 25 -1.305369 3 H s - 12 0.500294 1 C py 14 -0.311450 1 C dxx + 12 0.500295 1 C py 14 -0.311450 1 C dxx 17 -0.296337 1 C dyy 19 -0.287079 1 C dzz - 11 -0.222278 1 C px 8 -0.192892 1 C py - + 11 -0.222278 1 C px 8 -0.192893 1 C py + Vector 14 Occ=0.000000D+00 E= 1.249491D+00 MO Center= -5.9D-03, 4.7D-02, 1.1D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.232433 1 C dxz 18 0.805282 1 C dyz 14 0.506937 1 C dxx 19 -0.376655 1 C dzz - + Vector 15 Occ=0.000000D+00 E= 1.346448D+00 MO Center= -2.5D-03, 4.0D-02, 7.9D-03, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1054,7 +1172,7 @@ zora-efg( 3, 3, 6, 2, 36)=( -0.00000542, -0.00001105) 19 0.489394 1 C dzz 21 -0.240681 2 H s 24 -0.240699 3 H s 10 0.189475 1 C s 14 0.182985 1 C dxx - + alpha - beta orbital overlaps ----------------------------- @@ -1078,7 +1196,7 @@ zora-efg( 3, 3, 6, 2, 36)=( -0.00000542, -0.00001105) Expectation value of S2: -------------------------- = 2.0057 (Exact = 2.0000) - + center of mass -------------- @@ -1089,33 +1207,33 @@ zora-efg( 3, 3, 6, 2, 36)=( -0.00000542, -0.00001105) 2.807967633785 -2.534492470381 1.582561809270 -2.534492470381 5.982926667838 0.528296823286 1.582561809270 0.528296823286 7.807417870267 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -5.000000 -3.000000 8.000000 - + 1 1 0 0 -0.102996 0.200507 0.379110 -0.682613 1 0 1 0 0.231419 -0.771398 -1.044287 2.047104 1 0 0 1 0.078871 -0.210123 -0.324250 0.613244 - - 2 2 0 0 -4.683157 -5.986660 -4.184591 5.488094 - 2 1 1 0 0.571698 -0.584065 -1.226399 2.382161 + + 2 2 0 0 -4.683156 -5.986659 -4.184591 5.488094 + 2 1 1 0 0.571698 -0.584064 -1.226400 2.382161 2 1 0 1 -0.427990 0.382712 0.797576 -1.608278 - 2 0 2 0 -5.340480 -5.321632 -2.746525 2.727677 + 2 0 2 0 -5.340479 -5.321631 -2.746525 2.727677 2 0 1 1 -0.074909 0.101400 0.223139 -0.399448 - 2 0 0 2 -5.968969 -4.796054 -1.696878 0.523962 - - + 2 0 0 2 -5.968969 -4.796053 -1.696878 0.523962 + + ZORA NMR Hyperfine ------------------ - - + + Hyperfine Tensor (in au) ------------------------ - + int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F @@ -1129,11 +1247,10 @@ nat_slc= 3 Read ZORA NMR data from ./ch2_props4_bp.zora_nmrhyp - COMPUTE cphf hyp data ... NWChem CPHF Module ------------------ - - + + int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F @@ -1147,9 +1264,9 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 max iterations = 50 max subspace = 30 - Warning: integrated density 0.799999999996E+01 - deviates from requested relative accuracy 0.10E-19 - SCF residual: 5.745922542178817E-007 + Grid integrated density: 7.999999999954 + Requested integration accuracy: 0.10E-19 + SCF residual: 7.822871727536196E-009 Iterative solution of linear equations @@ -1158,55 +1275,55 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 52.1 + Start time 93.4 iter nsub residual time ---- ------ -------- --------- - 1 3 3.58D-11 53.1 + 1 3 6.64D-13 95.1 - Wrote ZORA CPHF data to ./ch2_props4_bp.zora_hypcphf + Wrote CPHF data to ./ch2_props4_bp.zora_hypcphf int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F NATOMS= 3 -NW:(dia,par,dia+par)(1,1,1)=( 1.08663177 -0.00156502 1.08506675 ) -NW:(dia,par,dia+par)(1,2,1)=( -0.31438536 -0.00041564 -0.31480100 ) -NW:(dia,par,dia+par)(1,3,1)=( 0.19877896 0.00026035 0.19903931 ) -NW:(dia,par,dia+par)(2,1,1)=( -0.31438536 -0.00041564 -0.31480100 ) -NW:(dia,par,dia+par)(2,2,1)=( 1.47903024 -0.00104491 1.47798533 ) -NW:(dia,par,dia+par)(2,3,1)=( 0.06409868 0.00008615 0.06418483 ) -NW:(dia,par,dia+par)(3,1,1)=( 0.19877896 0.00026035 0.19903931 ) -NW:(dia,par,dia+par)(3,2,1)=( 0.06409868 0.00008615 0.06418483 ) -NW:(dia,par,dia+par)(3,3,1)=( 1.71230349 -0.00074332 1.71156017 ) -NW:(dia,par,dia+par)(1,1,2)=( -0.02284747 0.00001521 -0.02283226 ) -NW:(dia,par,dia+par)(1,2,2)=( 0.05673923 -0.00002702 0.05671221 ) -NW:(dia,par,dia+par)(1,3,2)=( -0.00567804 -0.00000096 -0.00567900 ) -NW:(dia,par,dia+par)(2,1,2)=( 0.05673923 -0.00002702 0.05671221 ) -NW:(dia,par,dia+par)(2,2,2)=( -0.00979597 0.00000515 -0.00979081 ) -NW:(dia,par,dia+par)(2,3,2)=( -0.01118651 0.00000640 -0.01118012 ) -NW:(dia,par,dia+par)(3,1,2)=( -0.00567804 -0.00000096 -0.00567900 ) -NW:(dia,par,dia+par)(3,2,2)=( -0.01118651 0.00000640 -0.01118012 ) -NW:(dia,par,dia+par)(3,3,2)=( -0.06515469 0.00002699 -0.06512769 ) -NW:(dia,par,dia+par)(1,1,3)=( 0.02924279 -0.00001265 0.02923014 ) -NW:(dia,par,dia+par)(1,2,3)=( 0.01224575 -0.00000322 0.01224252 ) -NW:(dia,par,dia+par)(1,3,3)=( -0.03277484 0.00001353 -0.03276131 ) -NW:(dia,par,dia+par)(2,1,3)=( 0.01224575 -0.00000322 0.01224252 ) -NW:(dia,par,dia+par)(2,2,3)=( -0.07284195 0.00003887 -0.07280308 ) -NW:(dia,par,dia+par)(2,3,3)=( -0.00585927 0.00000355 -0.00585573 ) -NW:(dia,par,dia+par)(3,1,3)=( -0.03277484 0.00001353 -0.03276131 ) -NW:(dia,par,dia+par)(3,2,3)=( -0.00585927 0.00000355 -0.00585573 ) -NW:(dia,par,dia+par)(3,3,3)=( -0.05419975 0.00002113 -0.05417862 ) +NW:(dia,par,dia+par)(1,1,1)=( 1.08663242 -0.00156502 1.08506739 ) +NW:(dia,par,dia+par)(1,2,1)=( -0.31438550 -0.00041564 -0.31480114 ) +NW:(dia,par,dia+par)(1,3,1)=( 0.19877895 0.00026035 0.19903931 ) +NW:(dia,par,dia+par)(2,1,1)=( -0.31438550 -0.00041564 -0.31480114 ) +NW:(dia,par,dia+par)(2,2,1)=( 1.47903111 -0.00104491 1.47798620 ) +NW:(dia,par,dia+par)(2,3,1)=( 0.06409877 0.00008615 0.06418491 ) +NW:(dia,par,dia+par)(3,1,1)=( 0.19877895 0.00026035 0.19903931 ) +NW:(dia,par,dia+par)(3,2,1)=( 0.06409877 0.00008615 0.06418491 ) +NW:(dia,par,dia+par)(3,3,1)=( 1.71230419 -0.00074332 1.71156087 ) +NW:(dia,par,dia+par)(1,1,2)=( -0.02284772 0.00001521 -0.02283251 ) +NW:(dia,par,dia+par)(1,2,2)=( 0.05673927 -0.00002702 0.05671225 ) +NW:(dia,par,dia+par)(1,3,2)=( -0.00567807 -0.00000096 -0.00567903 ) +NW:(dia,par,dia+par)(2,1,2)=( 0.05673927 -0.00002702 0.05671225 ) +NW:(dia,par,dia+par)(2,2,2)=( -0.00979634 0.00000515 -0.00979119 ) +NW:(dia,par,dia+par)(2,3,2)=( -0.01118653 0.00000640 -0.01118014 ) +NW:(dia,par,dia+par)(3,1,2)=( -0.00567807 -0.00000096 -0.00567903 ) +NW:(dia,par,dia+par)(3,2,2)=( -0.01118653 0.00000640 -0.01118014 ) +NW:(dia,par,dia+par)(3,3,2)=( -0.06515503 0.00002699 -0.06512804 ) +NW:(dia,par,dia+par)(1,1,3)=( 0.02924251 -0.00001265 0.02922986 ) +NW:(dia,par,dia+par)(1,2,3)=( 0.01224582 -0.00000322 0.01224260 ) +NW:(dia,par,dia+par)(1,3,3)=( -0.03277486 0.00001353 -0.03276132 ) +NW:(dia,par,dia+par)(2,1,3)=( 0.01224582 -0.00000322 0.01224260 ) +NW:(dia,par,dia+par)(2,2,3)=( -0.07284228 0.00003887 -0.07280341 ) +NW:(dia,par,dia+par)(2,3,3)=( -0.00585930 0.00000355 -0.00585575 ) +NW:(dia,par,dia+par)(3,1,3)=( -0.03277486 0.00001353 -0.03276132 ) +NW:(dia,par,dia+par)(3,2,3)=( -0.00585930 0.00000355 -0.00585575 ) +NW:(dia,par,dia+par)(3,3,3)=( -0.05420011 0.00002113 -0.05417898 ) Atom: 1 C ----- A-tensor in atomic units ---- ------------- A (MHz) ------------ FC, SD terms: - isotropic A(au) 1.4260 A(MHz) 191.3540 - 1.0866 -0.3144 0.1988 145.8156 -42.1875 26.6742 - -0.3144 1.4790 0.0641 -42.1875 198.4717 8.6014 - 0.1988 0.0641 1.7123 26.6742 8.6014 229.7748 + isotropic A(au) 1.4260 A(MHz) 191.3541 + 1.0866 -0.3144 0.1988 145.8157 -42.1875 26.6742 + -0.3144 1.4790 0.0641 -42.1875 198.4718 8.6014 + 0.1988 0.0641 1.7123 26.6742 8.6014 229.7749 PSO-Spin-Orbit terms: isotropic A(au) -0.0011 A(MHz) -0.1500 @@ -1215,18 +1332,18 @@ NW:(dia,par,dia+par)(3,3,3)=( -0.05419975 0.00002113 -0.05417862 ) 0.0003 0.0001 -0.0007 0.0349 0.0116 -0.0997 Total hyperfine coupling tensor: - isotropic A(au) 1.4249 A(MHz) 191.2040 - 1.0851 -0.3148 0.1990 145.6056 -42.2433 26.7092 - -0.3148 1.4780 0.0642 -42.2433 198.3315 8.6130 - 0.1990 0.0642 1.7116 26.7092 8.6130 229.6750 + isotropic A(au) 1.4249 A(MHz) 191.2041 + 1.0851 -0.3148 0.1990 145.6057 -42.2433 26.7092 + -0.3148 1.4780 0.0642 -42.2433 198.3316 8.6130 + 0.1990 0.0642 1.7116 26.7092 8.6130 229.6751 In principal axis representation: total span,skew and asymm span skew asymm span skew asymm - 0.9130 -0.7068 2.2329 122.5110 -94.8466 299.6305 + 0.9130 -0.7068 2.2329 122.5110 -94.8467 299.6307 Principal Components and Axis System - 1 2 3 1 2 3 - 0.8608 1.6400 1.7738 115.5166 220.0679 238.0276 + 1 2 3 1 2 3 + 0.8608 1.6400 1.7738 115.5167 220.0680 238.0277 1 0.8557 -0.3882 0.3420 2 0.4610 0.8723 -0.1632 @@ -1239,10 +1356,10 @@ NW:(dia,par,dia+par)(3,3,3)=( -0.05419975 0.00002113 -0.05417862 ) ----- A-tensor in atomic units ---- ------------- A (MHz) ------------ FC, SD terms: - isotropic A(au) -0.0326 A(MHz) -17.3935 - -0.0228 0.0567 -0.0057 -12.1903 30.2733 -3.0295 - 0.0567 -0.0098 -0.0112 30.2733 -5.2267 -5.9686 - -0.0057 -0.0112 -0.0652 -3.0295 -5.9686 -34.7634 + isotropic A(au) -0.0326 A(MHz) -17.3936 + -0.0228 0.0567 -0.0057 -12.1905 30.2734 -3.0295 + 0.0567 -0.0098 -0.0112 30.2734 -5.2269 -5.9686 + -0.0057 -0.0112 -0.0652 -3.0295 -5.9686 -34.7636 PSO-Spin-Orbit terms: isotropic A(au) 0.0000 A(MHz) 0.0084 @@ -1251,18 +1368,18 @@ NW:(dia,par,dia+par)(3,3,3)=( -0.05419975 0.00002113 -0.05417862 ) 0.0000 0.0000 0.0000 -0.0005 0.0034 0.0144 Total hyperfine coupling tensor: - isotropic A(au) -0.0326 A(MHz) -17.3851 - -0.0228 0.0567 -0.0057 -12.1822 30.2589 -3.0300 - 0.0567 -0.0098 -0.0112 30.2589 -5.2239 -5.9652 - -0.0057 -0.0112 -0.0651 -3.0300 -5.9652 -34.7490 + isotropic A(au) -0.0326 A(MHz) -17.3852 + -0.0228 0.0567 -0.0057 -12.1823 30.2590 -3.0301 + 0.0567 -0.0098 -0.0112 30.2590 -5.2241 -5.9652 + -0.0057 -0.0112 -0.0651 -3.0301 -5.9652 -34.7492 In principal axis representation: total span,skew and asymm span skew asymm span skew asymm - 0.1168 0.8393 0.1256 62.3120 447.7899 67.0148 + 0.1168 0.8393 0.1256 62.3120 447.7901 67.0147 Principal Components and Axis System - 1 2 3 1 2 3 - -0.0746 -0.0653 0.0421 -39.8250 -34.8171 22.4870 + 1 2 3 1 2 3 + -0.0746 -0.0653 0.0421 -39.8252 -34.8173 22.4868 1 0.6699 0.3420 0.6590 2 -0.6482 -0.1632 0.7437 @@ -1275,10 +1392,10 @@ NW:(dia,par,dia+par)(3,3,3)=( -0.05419975 0.00002113 -0.05417862 ) ----- A-tensor in atomic units ---- ------------- A (MHz) ------------ FC, SD terms: - isotropic A(au) -0.0326 A(MHz) -17.3936 - 0.0292 0.0122 -0.0328 15.6026 6.5337 -17.4871 - 0.0122 -0.0728 -0.0059 6.5337 -38.8650 -3.1262 - -0.0328 -0.0059 -0.0542 -17.4871 -3.1262 -28.9184 + isotropic A(au) -0.0326 A(MHz) -17.3938 + 0.0292 0.0122 -0.0328 15.6024 6.5338 -17.4871 + 0.0122 -0.0728 -0.0059 6.5338 -38.8652 -3.1262 + -0.0328 -0.0059 -0.0542 -17.4871 -3.1262 -28.9186 PSO-Spin-Orbit terms: isotropic A(au) 0.0000 A(MHz) 0.0084 @@ -1287,18 +1404,18 @@ NW:(dia,par,dia+par)(3,3,3)=( -0.05419975 0.00002113 -0.05417862 ) 0.0000 0.0000 0.0000 0.0072 0.0019 0.0113 Total hyperfine coupling tensor: - isotropic A(au) -0.0326 A(MHz) -17.3852 - 0.0292 0.0122 -0.0328 15.5958 6.5320 -17.4799 - 0.0122 -0.0728 -0.0059 6.5320 -38.8443 -3.1243 - -0.0328 -0.0059 -0.0542 -17.4799 -3.1243 -28.9071 + isotropic A(au) -0.0326 A(MHz) -17.3854 + 0.0292 0.0122 -0.0328 15.5957 6.5321 -17.4799 + 0.0122 -0.0728 -0.0059 6.5321 -38.8444 -3.1244 + -0.0328 -0.0059 -0.0542 -17.4799 -3.1244 -28.9073 In principal axis representation: total span,skew and asymm span skew asymm span skew asymm - 0.1168 0.8393 0.1256 62.3084 447.7985 67.0078 + 0.1168 0.8393 0.1256 62.3084 447.7987 67.0077 Principal Components and Axis System - 1 2 3 1 2 3 - -0.0746 -0.0653 0.0421 -39.8237 -34.8165 22.4847 + 1 2 3 1 2 3 + -0.0746 -0.0653 0.0421 -39.8239 -34.8167 22.4845 1 -0.0546 0.3420 0.9381 2 0.9797 -0.1632 0.1165 @@ -1306,10 +1423,10 @@ NW:(dia,par,dia+par)(3,3,3)=( -0.05419975 0.00002113 -0.05417862 ) - + ZORA EFG-Z4 ----------- - + int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F @@ -1330,7 +1447,7 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Electric field gradient in molecular frame (a.u.) XX YY ZZ XY XZ YZ ------------------------------------------------------------------------------------------ - 0.109459 -0.088854 -0.020605 0.131911 -0.024122 -0.061114 + 0.109459 -0.088854 -0.020605 0.131910 -0.024122 -0.061114 Principal components (a.u.) and orientation of principal axis w.r.t. absolute frame Asymmetry parameter eta @@ -1393,7 +1510,7 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 1 a.u. = 0.324123 10**(16) esu/cm**3 ( or statvolts/cm**2 ) = 0.97174 10**(22) v/m**2 - nat_slc= 3 + nat_slc= 3 In hnd_efgmap_z4:: atomnr( 1)= 1 In hnd_efgmap_z4:: atomnr( 2)= 2 In hnd_efgmap_z4:: atomnr( 3)= 3 @@ -1406,27 +1523,27 @@ Atom( 3, 3)=( -1.93544145, -0.12075430, 0.69401801) ====> Electronic contribution to EFG in molecular frame (a.u.) XX YY ZZ XY XZ YZ ---------------------------------------------------------------------------------- - ANALYT(C )=( 0.33107547, -0.11991235, -0.21116312, 0.33572649, -0.15592395, -0.10096750) - NUMERI(C )=( 0.33107537, -0.11991232, -0.21116305, 0.33572640, -0.15592391, -0.10096748) - ANALYT(H )=( 0.15812889, 0.37294913, -0.53107801, 0.81314329, -0.11856460, -0.13767513) - NUMERI(H )=( 0.15812889, 0.37294913, -0.53107801, 0.81314329, -0.11856460, -0.13767513) - ANALYT(H )=( 0.90803297, -0.53469368, -0.37333929, 0.17257951, -0.50864955, -0.06098238) - NUMERI(H )=( 0.90803297, -0.53469368, -0.37333929, 0.17257952, -0.50864955, -0.06098238) + ANALYT(C )=( 0.33107538, -0.11991230, -0.21116309, 0.33572639, -0.15592392, -0.10096746) + NUMERI(C )=( 0.33107529, -0.11991227, -0.21116302, 0.33572630, -0.15592388, -0.10096744) + ANALYT(H )=( 0.15812889, 0.37294914, -0.53107803, 0.81314331, -0.11856460, -0.13767513) + NUMERI(H )=( 0.15812889, 0.37294914, -0.53107803, 0.81314332, -0.11856460, -0.13767513) + ANALYT(H )=( 0.90803300, -0.53469369, -0.37333930, 0.17257952, -0.50864957, -0.06098238) + NUMERI(H )=( 0.90803300, -0.53469370, -0.37333930, 0.17257952, -0.50864957, -0.06098238) Atom( 1, 1)=( -0.01113326, 0.08921179, 0.01984515) Atom( 2, 2)=( 1.31962754, 1.63258778, -0.19984535) Atom( 3, 3)=( -1.93544145, -0.12075430, 0.69401801) ====> Electronic contribution to EFG in molecular frame (a.u.) XX YY ZZ XY XZ YZ ---------------------------------------------------------------------------------- -EFG-elec(C )=( 0.33106946, -0.11991042, -0.21115904, 0.33572050, -0.15592098, -0.10096581) +EFG-elec(C )=( 0.33106938, -0.11991037, -0.21115900, 0.33572041, -0.15592095, -0.10096577) EFG-rhoS(C )=( 0.00000564, 0.00000890, -0.00001454, 0.00000106, -0.00000876, 0.00000445) -EFG-tot (C )=( 0.33107510, -0.11990152, -0.21117358, 0.33572156, -0.15592974, -0.10096136) -EFG-elec(H )=( 0.15809938, 0.37287371, -0.53097309, 0.81298366, -0.11854166, -0.13764860) +EFG-tot (C )=( 0.33107502, -0.11990147, -0.21117354, 0.33572147, -0.15592971, -0.10096132) +EFG-elec(H )=( 0.15809939, 0.37287372, -0.53097311, 0.81298368, -0.11854166, -0.13764861) EFG-rhoS(H )=( 0.00002907, 0.00007636, -0.00010543, 0.00016005, -0.00002290, -0.00002643) -EFG-tot (H )=( 0.15812846, 0.37295007, -0.53107852, 0.81314371, -0.11856455, -0.13767503) -EFG-elec(H )=( 0.90785423, -0.53458847, -0.37326576, 0.17254737, -0.50854898, -0.06097111) +EFG-tot (H )=( 0.15812846, 0.37295008, -0.53107854, 0.81314373, -0.11856456, -0.13767503) +EFG-elec(H )=( 0.90785426, -0.53458848, -0.37326578, 0.17254738, -0.50854900, -0.06097111) EFG-rhoS(H )=( 0.00017938, -0.00010556, -0.00007381, 0.00003165, -0.00010108, -0.00001105) -EFG-tot (H )=( 0.90803361, -0.53469403, -0.37333957, 0.17257902, -0.50865006, -0.06098217) +EFG-tot (H )=( 0.90803364, -0.53469405, -0.37333959, 0.17257903, -0.50865008, -0.06098217) ------------------------------------------------------------ Atom X Y Z @@ -1442,7 +1559,7 @@ EFG-tot (H )=( 0.90803361, -0.53469403, -0.37333957, 0.17257902, -0.50865 Principal components (a.u.) and orientation of principal axis w.r.t. absolute frame Asymmetry parameter eta -------------------------------------------------------------------------------------- - 0.187146 -0.168389 -0.018758 0.799539 + 0.187146 -0.168388 -0.018758 0.799539 0.855721 -0.388282 0.342020 0.461008 0.872264 -0.163176 @@ -1490,47 +1607,27 @@ EFG-tot (H )=( 0.90803361, -0.53469403, -0.37333957, 0.17257902, -0.50865 0.111957 -0.163176 0.980224 -0.327059 0.925417 0.191408 - + Scalar ZORA NMR Shielding ------------------------- - - switch_skip_cphf= F - switch_nmrcs_analysis= F + ----------------------------------------- Chemical Shielding Tensors (GIAO, in ppm) ----------------------------------------- -(j,k)( 1)=( 0.00000000, 0.00000000) -(j,k)( 2)=( 0.00000000, 0.00000000) -(j,k)( 3)=( 0.00000000, 0.00000000) -(j,k)( 4)=( 0.00000000, 0.00000000) -(j,k)( 5)=( 0.00000000, 0.00000000) -(j,k)( 6)=( 0.00000000, 0.00000000) -(j,k)( 7)=( 0.00000000, 0.00000000) -(j,k)( 8)=( 0.00000000, 0.00000000) -(j,k)( 9)=( 0.00000000, 0.00000000) -(j,k)( 10)=( 0.00000000, 0.00000000) -(j,k)( 11)=( 0.00000000, 0.00000000) -(j,k)( 12)=( 0.00000000, 0.00000000) int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F - nat_slc= 3 -In hnd_giaox_zora:: atomnr( 1)= 1 -In hnd_giaox_zora:: atomnr( 2)= 2 -In hnd_giaox_zora:: atomnr( 3)= 3 Read ZORA NMR data from ./ch2_props4_bp.zora_nmrcs - Entering for xc, kfac= 0.000000000000000E+000 - Warning: integrated density 0.799999999996E+01 - deviates from requested relative accuracy 0.10E-19 - COMPUTE cphf shield data ... + Grid integrated density: 7.999999999954 + Requested integration accuracy: 0.10E-19 NWChem CPHF Module ------------------ - - + + int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F @@ -1544,9 +1641,9 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 max iterations = 50 max subspace = 30 - Warning: integrated density 0.799999999996E+01 - deviates from requested relative accuracy 0.10E-19 - SCF residual: 5.745922542375818E-007 + Grid integrated density: 7.999999999954 + Requested integration accuracy: 0.10E-19 + SCF residual: 7.822869985350716E-009 Iterative solution of linear equations @@ -1555,46 +1652,19 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 54.8 + Start time 98.3 iter nsub residual time ---- ------ -------- --------- - 1 3 4.03D-07 55.7 + 1 3 6.92D-09 100.0 - Wrote ZORA CPHF data to ./ch2_props4_bp.zora_shieldcphf + Wrote CPHF data to ./ch2_props4_bp.shieldcphf int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F Calc. par tensor-> zora -NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,1,1)=( 263.136675 -0.055532 19.938236 -79.906287 -60.023583 203.113092 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,2,1)=( 3.562131 0.026494 -11.533384 75.932825 64.425935 67.988066 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,3,1)=( -2.523612 -0.150254 6.975281 -44.114266 -37.289239 -39.812851 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,1,1)=( 3.562131 0.026494 -11.532726 75.933998 64.427766 67.989897 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,2,1)=( 258.844962 -0.012640 34.514197 -176.901160 -142.399604 116.445358 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,3,1)=( -0.569591 0.071685 2.534349 -17.732393 -15.126359 -15.695950 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,1,1)=( -2.523612 -0.150254 6.975397 -44.114059 -37.288916 -39.812528 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,2,1)=( -0.569591 0.071685 2.534592 -17.731959 -15.125682 -15.695273 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,3,1)=( 255.441227 -0.406547 42.182940 -222.317747 -180.541355 74.899872 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,1,2)=( 30.669087 -0.000147 -0.046960 2.585563 2.538455 33.207542 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,2,2)=( 6.766197 0.000070 0.356941 -1.770788 -1.413777 5.352420 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,3,2)=( -1.110057 -0.000399 -0.046933 -0.135971 -0.183303 -1.293360 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,1,2)=( 6.766197 0.000070 0.789244 -3.366562 -2.577248 4.188949 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,2,2)=( 32.458388 -0.000034 0.692561 -2.759461 -2.066934 30.391454 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,3,2)=( -1.086377 0.000190 -0.108876 0.217664 0.108977 -0.977400 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,1,2)=( -1.110057 -0.000399 0.029294 -0.417350 -0.388455 -1.498512 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,2,2)=( -1.086377 0.000190 0.050896 -0.372111 -0.321024 -1.407401 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,3,2)=( 24.656152 -0.001079 -0.346095 3.151126 2.803952 27.460104 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,1,3)=( 36.872660 -0.000115 0.809807 -2.383040 -1.573348 35.299312 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,2,3)=( 1.466157 0.000055 0.058569 0.876216 0.934840 2.400997 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,3,3)=( -4.337686 -0.000312 -0.406044 2.156898 1.750542 -2.587144 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,1,3)=( 1.466157 0.000055 -0.373590 2.471590 2.098055 3.564212 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,2,3)=( 24.947195 -0.000026 -0.339902 3.250111 2.910183 27.857378 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,3,3)=( -0.451825 0.000149 0.133997 -0.875519 -0.741373 -1.193198 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,1,3)=( -4.337686 -0.000312 -0.482245 2.438205 1.955648 -2.382038 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,2,3)=( -0.451825 0.000149 -0.025723 -0.285892 -0.311466 -0.763291 ) -NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,3,3)=( 25.960001 -0.000844 -0.143088 2.083385 1.939453 27.899454 ) Atom: 1 C Diamagnetic 263.1367 3.5621 -2.5236 @@ -1682,14 +1752,14 @@ NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,3,3)=( 25.960001 -0.00084 - + ZORA g-Shift ------------ - - + + g-Shift Tensor (in ppm) ----------------------- - + int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F @@ -1700,14 +1770,13 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Read ZORA NMR data from ./ch2_props4_bp.zora_nmrgshift_AB nocc=( 5, 3) nclos=( 0, 0) nvirt=( 20, 22) scftyp=UHF) - Entering for xc, kfac= 0.000000000000000E+000 - Warning: integrated density 0.799999999996E+01 - deviates from requested relative accuracy 0.10E-19 - COMPUTE cphf g-shift data ... + coeffpol= 2.00000000000000 + Grid integrated density: 7.999999999954 + Requested integration accuracy: 0.10E-19 NWChem CPHF Module ------------------ - - + + int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F @@ -1721,9 +1790,9 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 max iterations = 50 max subspace = 30 - Warning: integrated density 0.799999999996E+01 - deviates from requested relative accuracy 0.10E-19 - SCF residual: 5.745922542782060E-007 + Grid integrated density: 7.999999999954 + Requested integration accuracy: 0.10E-19 + SCF residual: 7.822873722203980E-009 Iterative solution of linear equations @@ -1732,14 +1801,14 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 57.5 + Start time 103.1 iter nsub residual time ---- ------ -------- --------- - 1 3 4.03D-07 58.4 + 1 3 6.92D-09 104.8 - Wrote ZORA CPHF data to ./ch2_props4_bp.zora_gshiftcphf + Wrote CPHF data to ./ch2_props4_bp.zora_gshiftcphf int_init: setting std/high accuracies to 1.0D-32 1.0D-64 @@ -1762,7 +1831,7 @@ NW-2:(dia,gauge,OO,OV,Totpar)(2,3)=( -0.000967 0.000114 -0.000857 -0 NW-2:(dia,gauge,OO,OV,Totpar)(3,1)=( -0.001937 -0.000239 0.001795 -0.070244 -0.068687 ) NW-2:(dia,gauge,OO,OV,Totpar)(3,2)=( -0.000967 0.000114 -0.000857 -0.035923 -0.036665 ) NW-2:(dia,gauge,OO,OV,Totpar)(3,3)=( -0.404218 -0.000646 0.004858 -0.340452 -0.336240 ) -NW-T:(dia,gauge,OO,OV,Totpar)(1,1)=( -0.014210 0.000108 0.040312 0.042842 0.083261 ) +NW-T:(dia,gauge,OO,OV,Totpar)(1,1)=( -0.014210 0.000108 0.040312 0.042841 0.083261 ) NW-T:(dia,gauge,OO,OV,Totpar)(1,2)=( 0.002492 -0.000051 -0.022958 -0.109906 -0.132916 ) NW-T:(dia,gauge,OO,OV,Totpar)(1,3)=( -0.002747 0.000291 0.010608 0.048682 0.059581 ) NW-T:(dia,gauge,OO,OV,Totpar)(2,1)=( 0.002492 -0.000051 -0.022960 -0.109907 -0.132918 ) @@ -1800,22 +1869,16 @@ NW-T:(dia,gauge,OO,OV,Totpar)(3,3)=( -0.021786 0.000789 0.077271 0 - Task times cpu: 57.5s wall: 58.3s - - + Task times cpu: 102.0s wall: 103.7s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- - array 0 => double precision dft_zoraNMR_read: g_AtNr1(1,3), handle: -1000 - array 1 => double precision density matrix(25,25), handle: -990 - array 2 => double precision density matrix(25,25), handle: -987 - array 3 => double precision density matrix(25,25), handle: -985 - array 4 => double precision sf 1(25,25), handle: -981 - array 5 => double precision sf 1(25,25), handle: -980 - array 6 => double precision g_Cifull(25), handle: -976 + No active global arrays @@ -1823,12 +1886,12 @@ NW-T:(dia,gauge,OO,OV,Totpar)(3,3)=( -0.021786 0.000789 0.077271 0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1639 1627 5.85e+05 4801 3.86e+04 195 0 0 -number of processes/call 1.05e+00 2.11e+00 1.70e+00 2.51e+00 0.00e+00 -bytes total: 4.99e+07 4.97e+06 2.69e+07 1.18e+05 0.00e+00 0.00e+00 -bytes remote: 1.86e+07 1.88e+06 1.67e+07 -9.38e+04 0.00e+00 0.00e+00 +calls: 2096 2093 7.89e+05 5436 5.60e+04 195 0 1391 +number of processes/call 1.04e+00 2.06e+00 1.57e+00 2.51e+00 0.00e+00 +bytes total: 7.21e+07 6.89e+06 4.00e+07 1.18e+05 0.00e+00 1.11e+04 +bytes remote: 2.56e+07 2.24e+06 2.21e+07 -9.38e+04 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 1090888 bytes - + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1837,18 +1900,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 60 106 + maximum number of blocks 60 105 current total bytes 0 0 maximum total bytes 4252936 22521496 maximum total K-bytes 4253 22522 maximum total M-bytes 5 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 @@ -1856,21 +1919,23 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - + AUTHORS & CONTRIBUTORS ---------------------- - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler, - Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, - J. Nieplocha, V. Tipparaju, M. Krishnan, 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, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + 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, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein, + 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: 57.5s wall: 58.5s + Total times cpu: 102.0s wall: 104.9s